CURRICULUM VITAE

Fausto Cargnoni

born November 22 1968 contacts work CNR - ISTM Via Golgi 19 20133 Milano Italy phone +390250314272 contacts home Via Marsala 44 25122 Brescia Italy phone +3903046822 mobile +393311039378 faustocargnonicnrit httpistm02istmcnrit~fausto

education and research Permanent research staff member 2001 - present

Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Temporary research fellow 2000 - 2001

Universitagrave degli Studi di Milano Dipartimento di Chimica Fisica ed Elettrochimica Project Development and application of methods for the simulation of complex systems of biological interest Supervisor Prof Mario Raimondi

Philosophy Doctor in Chemical Science 2000

Universitagrave degli Studi di Milano Dipartimento di Chimica Fisica ed Elettrochimica Thesys Computational techniques for the analysis of the atomic and bonding properties in silicon surfaces Supervisor Prof Ermanno Gianinetti

Specialization Degree in Materials Sciences and Technologies

1998 Universitagrave degli Studi di Milano Dipartimento di Scienza e Tecnologia dei Materiali Thesys Computational techniques for the characterization of surfaces self-assembled layers and point defects in crystalline silicon Supervisor Dr Dario Narducci Final evaluation 7070 cum laude

Qualification to act as a chemist 1994

Universitagrave degli Studi di Pavia Final evaluation 101120

Laurea Degree in Chemistry 1994

Universitagrave degli Studi di Milano Dipartimento di Chimica Fisica ed Elettrochimica Thesys The Quantum Theory of Atoms in Molecules characterization of the hydrogen bond in molecular organic crystals Supervisor Prof Riccardo Destro Final evaluation 110110 cum laude

High School Diploma 1987

Liceo Scientifico Annibale Calini Brescia Final evaluation 5460

peer reviewed articles [13]

SCI publications 38 Total number of citations 982 Average citations per article 26 H-index 16 1 Structure energetics clustering and migration of point-defects in silicon L Colombo M Tang T Diaz De La Rubia F Cargnoni Physica Scripta T66 (1996) 207-211 2 Hydrogen diffusion in crystalline SiO2 A Bongiorno L Colombo F Cargnoni Chemical Physics Letters 264 (1997) 435-440 3 A theoretical investigation on the chemical bonding of interstitial and vacancy defects in silicon during their migration F Cargnoni L Colombo C Gatti Nuclear Instruments and Methods in Physics Research B 127128 (1997) 235-238 4 Formation and annihilation of a bond-defect in silicon an ab-initio quantum-mechanical characterization F Cargnoni C Gatti L Colombo Physical Review B 57 (1998) 170-177 5 Geometrical reconstructions and electronic relaxations of silicon surfaces I An electron density topological study of H-covered

and clean Si(111)(1x1) surfaces F Cargnoni C Gatti E May D Narducci Journal of Chemical Physics 112 (2000) 887-899 6 Evolution of energetics and bonding of compact self-interstitial clusters in silicon A Bongiorno L Colombo F Cargnoni C Gatti M Rosati Europhysics Letters 50 (2000) 608-614 7 Direct space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2x1) surface F Cargnoni C Gatti Theoretical Chemistry Accounts 105 (2001) 309-322 8 Fundamental properties and nature of CHO inteactions in crystals on the basis of experimental and theoretical charge

densities The case of 34-bis(dimethylamine)-3-cyclobutene-12-dione (DMACB) crystal C Gatti E May R Destro F Cargnoni Journal of Physical Chemistry A 106 (2002) 2707-2720 9 Direct space analysis of the electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals F Cargnoni M Scavini Canadian Journal of Chemistry 80 (2002) 235-244 10 An MO-VB approach to the determination of intermolecular forces Theory and calculations on the He2 He-CH4 and He-H2O

systems G Calderoni F Cargnoni A Famulari M Raimondi Journal of Physical Chemistry A 106 (2002) 5521-5528 11 Chemical information from the Source Function C Gatti F Cargnoni L Bertini Journal of Computational Chemistry 24 (2003) 422-436 12 An ab initio investigation on the He-H2O complex G Calderoni F Cargnoni M Raimondi Chemical Physics Letters 370 (2003) 233-239 13 Germanium K edge in GeO2 polymorphs Correlation between local coordination and electronic structure of Germanium L Bertini P Ghigna M Scavini F Cargnoni Physical Chemistry Chemical Physics 5 (2003) 1451-1456

peer reviewed articles [23]

14 Interstitial Zn atoms do the trick in thermoelectric Zinc Antimonide Zn4Sb3 A combined Maximum Entropy Method X-ray

electron density and ab initio electronic structure study F Cargnoni E Nishibori P Rabiller L Bertini M Christensen GJ Snyder C Gatti BB Iversen Chemistry A European Journal 10 (2004) 3861-3870 15 An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 D Marabello R Bianchi F Cargnoni G Gervasio Acta Crystallographica A 60 (2004) 494-501 16 Potential Energy Surface bound states and rotationally inelastic cross sections of the He-CH4 system A theoretical

investigation G Calderoni F Cargnoni R Martinazzo M Raimondi Journal of Chemical Physics 121 (2004) 8261-8270 17 Predicting atomic dopant solvation in helium clusters The MgHen case M Mella G Calderoni F Cargnoni Journal of Chemical Physics 123 (2005) 054328 18 The electronic structure of nitrilimine Absence of the carbenic form F Cargnoni G Molteni DL Cooper M Raimondi A Ponti Chemical Communications (2006) 1030-1032 19 Chemical insight from electron density and wavefunctions Software developments and applications to crystals molecular

complexes and materials science L Bertini F Cargnoni C Gatti Theoretical Chemistry Accounts 117 (2007) 847-884 20 Application of Valence-Bond techniques to the study of weakly bound complexes The Potential Energy Surface of the Ne-CH4

system F Cargnoni M Mella M Raimondi Physical Chemistry Chemical Physics 9 (2007) 2457-2469 21 Ground state potential energy surfaces and bound states of M-He dimers (M=Cu Ag Au) A theoretical investigation F Cargnoni T Kuś M Mella RJ Bartlett Journal of Chemical Physics 129 (2008) 204307 22 Results and perspectives of the MO-VB method Application examples on the He2 and the Li-He complexes F Cargnoni M Raimondi Physical Chemistry Chemical Physics 12 (2010) 4224-4232 23 Solubility of metal atoms in helium droplets Exploring the effect of the well depth using the coinage metals Cu and Ag M Mella F Cargnoni Journal of Physical Chemistry A 115 (2011) 7141-7152 24 A theoretical study on the rotational motion and interactions in the disordered phase of MBH4 (M=Li Na K Rb Cs) N Bindzus F Cargnoni BB Iversen C Gatti Journal of Physical Chemistry C 117 (2013) 2308-2316 25 Coinage metal exciplexes with helium atoms A theoretical study of M(2L)Hen (M=Cu Ag Au L=P D) F Cargnoni A Ponti M Mella Physical Chemistry Chemical Physics 15 (2013) 18410-18423 26 Communication Nucleation of quantized vortex rings in 4He nanodroplets D Mateo A Leal A Hernando M Barranco M Pi F Cargnoni M Mella X Zhang M Drabbels Journal of Chemical Physics 140 (2014) 131101 27 Exciplexes with ionic dopants Stability structure and experimental relevance of M+(2P)4Hen (M=Sr Ba) M Mella F Cargnoni Journal of Physical Chemistry A 118 (2014) 6473-6483

peer reviewed articles [33]

28 Picosecond solvation dynamics of alkali cations in superfluid 4He nanodroplets A Leal D Mateo A Hernando M Pi M Barranco A Ponti F Cargnoni M Drabbels Physical Review B 90 (2014) 224518 29 Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy

method N Bindzus F Cargnoni C Gatti B Richter TR Jensen M Takata BB Iversen Computational and Theoretical Chemistry 1053 (2015) 245-253 30 Spin asymmetric band gap opening in graphene by Fe adsorption E del Castillo F Cargnoni S Achilli GF Tantardini MI Trioni Surface Science 634 (2015) 62-67 31 Understanding the reorentational dynamics of solid-state MBH4 (M=Li-Cs) N Bindzus F Cargnoni BB Iversen C Gatti Journal of Physical Chemistry C 119 (2015) 12109-12118 32 Dynamics of photoexcited Ba+ cations in 4He nanodroplets A Leal X Zhang M Barranco F Cargnoni A Hernando D Mateo M Mella M Drabbels M Pi Journal of Chemical Physics 144 (2016) 094302 33 Spin polarized charge transfer induced by transition metal adsorption on graphene E del Castillo F Cargnoni R Soave MI Trioni Physica Scripta 91 (2016) 053007 34 Spin-filtering in graphene junctions with Ti and Co adsorbates E del Castillo S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Chemical Physics 478 (2016) 91-96 35 Helium-induced electronic transitions in photo-excited Ba+-Hen exciplexes P Vindel Zandbergen M Barranco F Cargnoni M Drabbels M Pi N Halberstadt Journal of Chemical Physics 148 (2018) 144302 36 Electronic structure and magnetic coupling of pure and Mg-doped KCuF3 F Cargnoni S Cenedese P Ghigna MI Trioni M Scavini Advances in Condensed Matter Physics 2018 (2018) 9164270 37 Magnetic moments and electronic transport through chromium-based antiferromagnetic junctions M Bragato S Achilli F Cargnoni D Ceresoli R Martinazzo R Soave MI Trioni Materials 11 (2018) 2030 38 A cascade mechanism for a simple reaction The gas-phase methylation of phenol with methanol T Tabanelli S Passeri S Guidetti F Cavani C Lucarelli F Cargnoni M Mella Journal of Catalysis 370 (2019) 447-460

books

1 Progetto finalizzato materiali speciale per tecnologie avanzate relazione scientifica 1998-2000 sottoprogetti 4 Consiglio Nazionale delle Ricerche Roma Italy 2001 page 309-313 Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e strati sottili di silicio clean o

chemiadsorbiti F Cargnoni C Gatti 2 Thermoelectrics handbook Macro to nano DM Rowe editor CRC Press Boca Raton USA 2006 Chapter 7 A chemical approach to the first principles modeling of novel thermoelectric materials L Bertini F Cargnoni C Gatti

talks posters communications [16]

1 2deg Convegno Nazionale di Informatica Chimica February 16-18 1994 CINECA Casalecchio di Reno Italy Participation 2 Sagamore XI - Charge Spin and Momentum Densities August 7-12 1994 Brest France Communication Electron density topologycal analysis of periodic systems A study on the effect of hydrogen bonding on the electronic

structure of molecules in crystals C Gatti F Cargnoni R Destro VR Saunders 3 Network School Hartree-Fock Theory of the Electronic Structure of Solids September 17-27 1995 Villa Gualino Torino Italy Participation 4 10th Seminar in Computational Methods September 3-6 1996 Strasbourg France Communication and poster Implementation of the Quantum Theory of Atoms in Molecules to periodic systems C Gatti F Cargnoni 5 Metodologie Teoriche e Tecniche Numeriche per la Fisica Computazionale dei Materiali December 6 1996 Dipartimento di Fisica Universitagrave degli Studi di Milano Italy Talk (in collaboration with C Gatti) Teoria quantistica degli atomi nelle molecole e solidi caratterizzazione delle interazioni chimiche F Cargnoni C Gatti 6 3deg Convegno Nazionale di Informatica Chimica February 27 - March 1 1997 Universitagrave degli Studi Federico II Napoli Italy Communication and poster Recent advances of the TOPOND program C Gatti F Cargnoni 7 Nuovi Sviluppi di Chimica Teorica e Computazionale June 9 1997 Dipartimento di Chimica Fisica ed Elettrochimica Universitagrave degli Studi di Milano Italy Talk Difetti di punto in silicio e loro evoluzione caratterizzazione della struttura elettronica da calcoli ab-initio F Cargnoni 8 Sagamore XII - Charge Spin and Momentum Densities July 27 - August 1 1997 Waskesiu Saskatchewan Canada Communication Interaction densities and energies using the Theory of Atoms in Molecules and Crystals C Gatti A Famulari F Cargnoni 9 ICPS 24 - 24th International Conference of the Physics of Semiconductors August 2-8 1998 Jerusalem Communication Coalescence and organization of self-interstitials clusters in silicon A Bongiorno L Colombo F Cargnoni C Gatti M Rosati

talks posters communications [26]

10 Gordon Research Conference - Electron Distribution and Chemical Bonding August 30 - September 4 1998 Oxford United Kingdom Communication A Greens function for the density An exploration of its potential uses in gas and condensed phase systems RFW Bader F Cargnoni C Gatti 11 ECDM II - 2nd European Charge Density Meeting September 30 - October 2 1999 Sitges Spain Participation communication and poster Surface induced geometrical and electronic relaxations in crystalline silicon The case of H-covered and clean Si(111)(1X1)

surfaces F Cargnoni C Gatti D Narducci 12 CHEMBOND - Chemical Bonding State of the Art in Conceptual Quantum Chemistry June 1-4 2000 La Colle-sur-Loup France Participation communication and poster Direct space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2X1) surface F Cargnoni C Gatti 13 ECM 19 - XIXth European Crystallographic Meeting August 25-31 2000 Nancy France Communication and poster Electron density topological analysis of silicon surfaces The case of Si(100)(1X1)H and Si(100)(2X1)H F Cargnoni C Gatti Acta Crystallographica A 56 (2000) s402 14 Simposio di Chimica Teorica in Onore del Prof Roberto Moccia February 24 2001 Universitagrave La Sapienza Pisa Italy Participation 15 ECDM III - 3rd European Charge Density Meeting June 24-29 2003 Soslashnderborg Denmark Two communications Electron density study of KMnO4 and KClO4 R Bianchi F Cargnoni G Gervasio D Marabello Chemical information from the Source Function C Gatti F Cargnoni L Bertini 16 Sagamore XIV - Charge Spin and Momentum Densities August 13-18 2003 Broome Australia Communication Chemical information from the Source Function C Gatti F Cargnoni L Bertini 17 ICT 2003 - The 22nd International Conference on Thermoelectrics August 17-21 2003 La Grande Motte France Participation 18 Methods in Computational Material Science April 15-16 2004 San Francisco USA Talk and communication Studies of semiconductor surfaces point defects and thermoelectric materials by first-principles approaches F Cargnoni C Gatti L Bertini

talks posters communications [36]

19 228th American Chemical Society National Meeting August 22-26 2004 Philadelphia USA Communication Energetic solvation and spectroscopy of pure and atomic doped He clusters M Mella D Bressanini G Morosi F Cargnoni S Chiesa G Calderoni 20 343rd WE-Heraeus-Seminar on Helium Nanodroplets March 30 - April 1 2005 Bad Honnef Germany Communication Solvation and electronic excitation of atomic impurities in He clusters from a computational perspective D Bressanini G Calderoni F Cargnoni MC Colombo M Mella G Morosi 21 XX Congress of the International Union of Crystallography August 23-31 2005 Firenze Italy Participation two communications and a poster Beyond 2ρb Chemical bond analysis using the local form of the Source Function C Gatti L Bertini F Cargnoni Structure chemical bond and thermoelectric performance of Zn4Sb3 F Cargnoni L Bertini C Gatti 22 ECDM V - 5th European Charge Density Meeting June 6-11 2008 Gravedona Italy Participation as a member of the organizing committee 23 QFC2013 - International Conference on Quantum Fluid Clusters June 16-19 2013 Regensburg Germany Communication and poster Picosecond solvation dynamics of Ba+ cations in 4He nanodroplets A Leal D Mateo A Hernando M Barranco M Pi F Cargnoni M Mella M Drabbels 24 Graphene 2014 May 6-9 2014 Toulouse France Participation communication and poster Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 25 17th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 15-17 2015 Miramare Italy Two posters Transport properties of iron-porphyrin graphene junction E del Castillo S Achilli F Cargnoni S Casolo MI Trioni Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 26 Excitations in Realistic Materials Using YAMBO on Massively Parallel Architectures April 13-17 2015 CECAM-HQ-EPFL Lausanne Switzerland Poster Ab initio simulations of exciton polaron induced degradation in organic molecules for OLED devices M Cazzaniga F Cargnoni A Bossi D Ceresoli

talks posters communications [46]

27 Sagamore XVIII - Charge Spin and Momentum Densities June 7-12 2015 Santa Margherita di Pula Italy Participation as a member of the organizing committee communication and poster Spin asymmetric electronic structure of 3d transition metals on graphene E del Castillo F Cargnoni MI Trioni 28 ψk Conference September 6-10 2015 Donostia Spain Communication Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 29 Chemistry Materials amp Light October 21-23 2015 Bologna Italy Poster Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 30 Italian Photochemistry Meeting December 17-19 2015 Bologna Italy Communication and poster Optical and electro-optical characterizations of physical vapor deposited thin films for optoelectronic applications M Penconi E Selli S Perugini D Scagliusi M Cazzaniga F Cargnoni D Ceresoli A Bossi 31 International Symposium on Material Design amp 11th USPEX Workshop June 5-9 2016 Varenna Italy Communication and poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 32 TRMME - Towards Reality in Modeling of Molecular Electronics June 13-17 2016 Donostia - San Sebastiagraven Spain Two communications Spin filtering in graphene junctions with Ti and Co adsorbates S Achilli E del Castillo F Cargnoni D Ceresoli R Soave MI Trioni Electron transport in a Fe-porphyringraphene junction E del Castillo F Cargnoni MI Trioni 33 Quantum Monte Carlo and the CASINO Program X July 23-30 2016 Vallico Sotto Italy Participation 34 1st Joint Congress of the French and Italian Photochemists and Photobiologists September 19-22 2016 Bari Italy Communication Degradation mechanism in FIrpic blue phosphorescent OLED emitter M Penconi M Cazzaniga F Cargnoni D Ceresoli A Bossi

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

peer reviewed articles [13]

SCI publications 38 Total number of citations 982 Average citations per article 26 H-index 16 1 Structure energetics clustering and migration of point-defects in silicon L Colombo M Tang T Diaz De La Rubia F Cargnoni Physica Scripta T66 (1996) 207-211 2 Hydrogen diffusion in crystalline SiO2 A Bongiorno L Colombo F Cargnoni Chemical Physics Letters 264 (1997) 435-440 3 A theoretical investigation on the chemical bonding of interstitial and vacancy defects in silicon during their migration F Cargnoni L Colombo C Gatti Nuclear Instruments and Methods in Physics Research B 127128 (1997) 235-238 4 Formation and annihilation of a bond-defect in silicon an ab-initio quantum-mechanical characterization F Cargnoni C Gatti L Colombo Physical Review B 57 (1998) 170-177 5 Geometrical reconstructions and electronic relaxations of silicon surfaces I An electron density topological study of H-covered

and clean Si(111)(1x1) surfaces F Cargnoni C Gatti E May D Narducci Journal of Chemical Physics 112 (2000) 887-899 6 Evolution of energetics and bonding of compact self-interstitial clusters in silicon A Bongiorno L Colombo F Cargnoni C Gatti M Rosati Europhysics Letters 50 (2000) 608-614 7 Direct space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2x1) surface F Cargnoni C Gatti Theoretical Chemistry Accounts 105 (2001) 309-322 8 Fundamental properties and nature of CHO inteactions in crystals on the basis of experimental and theoretical charge

densities The case of 34-bis(dimethylamine)-3-cyclobutene-12-dione (DMACB) crystal C Gatti E May R Destro F Cargnoni Journal of Physical Chemistry A 106 (2002) 2707-2720 9 Direct space analysis of the electronic structure of the YBa2Cu3O6 and YBa2Cu3O7 crystals F Cargnoni M Scavini Canadian Journal of Chemistry 80 (2002) 235-244 10 An MO-VB approach to the determination of intermolecular forces Theory and calculations on the He2 He-CH4 and He-H2O

systems G Calderoni F Cargnoni A Famulari M Raimondi Journal of Physical Chemistry A 106 (2002) 5521-5528 11 Chemical information from the Source Function C Gatti F Cargnoni L Bertini Journal of Computational Chemistry 24 (2003) 422-436 12 An ab initio investigation on the He-H2O complex G Calderoni F Cargnoni M Raimondi Chemical Physics Letters 370 (2003) 233-239 13 Germanium K edge in GeO2 polymorphs Correlation between local coordination and electronic structure of Germanium L Bertini P Ghigna M Scavini F Cargnoni Physical Chemistry Chemical Physics 5 (2003) 1451-1456

peer reviewed articles [23]

14 Interstitial Zn atoms do the trick in thermoelectric Zinc Antimonide Zn4Sb3 A combined Maximum Entropy Method X-ray

electron density and ab initio electronic structure study F Cargnoni E Nishibori P Rabiller L Bertini M Christensen GJ Snyder C Gatti BB Iversen Chemistry A European Journal 10 (2004) 3861-3870 15 An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 D Marabello R Bianchi F Cargnoni G Gervasio Acta Crystallographica A 60 (2004) 494-501 16 Potential Energy Surface bound states and rotationally inelastic cross sections of the He-CH4 system A theoretical

investigation G Calderoni F Cargnoni R Martinazzo M Raimondi Journal of Chemical Physics 121 (2004) 8261-8270 17 Predicting atomic dopant solvation in helium clusters The MgHen case M Mella G Calderoni F Cargnoni Journal of Chemical Physics 123 (2005) 054328 18 The electronic structure of nitrilimine Absence of the carbenic form F Cargnoni G Molteni DL Cooper M Raimondi A Ponti Chemical Communications (2006) 1030-1032 19 Chemical insight from electron density and wavefunctions Software developments and applications to crystals molecular

complexes and materials science L Bertini F Cargnoni C Gatti Theoretical Chemistry Accounts 117 (2007) 847-884 20 Application of Valence-Bond techniques to the study of weakly bound complexes The Potential Energy Surface of the Ne-CH4

system F Cargnoni M Mella M Raimondi Physical Chemistry Chemical Physics 9 (2007) 2457-2469 21 Ground state potential energy surfaces and bound states of M-He dimers (M=Cu Ag Au) A theoretical investigation F Cargnoni T Kuś M Mella RJ Bartlett Journal of Chemical Physics 129 (2008) 204307 22 Results and perspectives of the MO-VB method Application examples on the He2 and the Li-He complexes F Cargnoni M Raimondi Physical Chemistry Chemical Physics 12 (2010) 4224-4232 23 Solubility of metal atoms in helium droplets Exploring the effect of the well depth using the coinage metals Cu and Ag M Mella F Cargnoni Journal of Physical Chemistry A 115 (2011) 7141-7152 24 A theoretical study on the rotational motion and interactions in the disordered phase of MBH4 (M=Li Na K Rb Cs) N Bindzus F Cargnoni BB Iversen C Gatti Journal of Physical Chemistry C 117 (2013) 2308-2316 25 Coinage metal exciplexes with helium atoms A theoretical study of M(2L)Hen (M=Cu Ag Au L=P D) F Cargnoni A Ponti M Mella Physical Chemistry Chemical Physics 15 (2013) 18410-18423 26 Communication Nucleation of quantized vortex rings in 4He nanodroplets D Mateo A Leal A Hernando M Barranco M Pi F Cargnoni M Mella X Zhang M Drabbels Journal of Chemical Physics 140 (2014) 131101 27 Exciplexes with ionic dopants Stability structure and experimental relevance of M+(2P)4Hen (M=Sr Ba) M Mella F Cargnoni Journal of Physical Chemistry A 118 (2014) 6473-6483

peer reviewed articles [33]

28 Picosecond solvation dynamics of alkali cations in superfluid 4He nanodroplets A Leal D Mateo A Hernando M Pi M Barranco A Ponti F Cargnoni M Drabbels Physical Review B 90 (2014) 224518 29 Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy

method N Bindzus F Cargnoni C Gatti B Richter TR Jensen M Takata BB Iversen Computational and Theoretical Chemistry 1053 (2015) 245-253 30 Spin asymmetric band gap opening in graphene by Fe adsorption E del Castillo F Cargnoni S Achilli GF Tantardini MI Trioni Surface Science 634 (2015) 62-67 31 Understanding the reorentational dynamics of solid-state MBH4 (M=Li-Cs) N Bindzus F Cargnoni BB Iversen C Gatti Journal of Physical Chemistry C 119 (2015) 12109-12118 32 Dynamics of photoexcited Ba+ cations in 4He nanodroplets A Leal X Zhang M Barranco F Cargnoni A Hernando D Mateo M Mella M Drabbels M Pi Journal of Chemical Physics 144 (2016) 094302 33 Spin polarized charge transfer induced by transition metal adsorption on graphene E del Castillo F Cargnoni R Soave MI Trioni Physica Scripta 91 (2016) 053007 34 Spin-filtering in graphene junctions with Ti and Co adsorbates E del Castillo S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Chemical Physics 478 (2016) 91-96 35 Helium-induced electronic transitions in photo-excited Ba+-Hen exciplexes P Vindel Zandbergen M Barranco F Cargnoni M Drabbels M Pi N Halberstadt Journal of Chemical Physics 148 (2018) 144302 36 Electronic structure and magnetic coupling of pure and Mg-doped KCuF3 F Cargnoni S Cenedese P Ghigna MI Trioni M Scavini Advances in Condensed Matter Physics 2018 (2018) 9164270 37 Magnetic moments and electronic transport through chromium-based antiferromagnetic junctions M Bragato S Achilli F Cargnoni D Ceresoli R Martinazzo R Soave MI Trioni Materials 11 (2018) 2030 38 A cascade mechanism for a simple reaction The gas-phase methylation of phenol with methanol T Tabanelli S Passeri S Guidetti F Cavani C Lucarelli F Cargnoni M Mella Journal of Catalysis 370 (2019) 447-460

books

1 Progetto finalizzato materiali speciale per tecnologie avanzate relazione scientifica 1998-2000 sottoprogetti 4 Consiglio Nazionale delle Ricerche Roma Italy 2001 page 309-313 Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e strati sottili di silicio clean o

chemiadsorbiti F Cargnoni C Gatti 2 Thermoelectrics handbook Macro to nano DM Rowe editor CRC Press Boca Raton USA 2006 Chapter 7 A chemical approach to the first principles modeling of novel thermoelectric materials L Bertini F Cargnoni C Gatti

talks posters communications [16]

1 2deg Convegno Nazionale di Informatica Chimica February 16-18 1994 CINECA Casalecchio di Reno Italy Participation 2 Sagamore XI - Charge Spin and Momentum Densities August 7-12 1994 Brest France Communication Electron density topologycal analysis of periodic systems A study on the effect of hydrogen bonding on the electronic

structure of molecules in crystals C Gatti F Cargnoni R Destro VR Saunders 3 Network School Hartree-Fock Theory of the Electronic Structure of Solids September 17-27 1995 Villa Gualino Torino Italy Participation 4 10th Seminar in Computational Methods September 3-6 1996 Strasbourg France Communication and poster Implementation of the Quantum Theory of Atoms in Molecules to periodic systems C Gatti F Cargnoni 5 Metodologie Teoriche e Tecniche Numeriche per la Fisica Computazionale dei Materiali December 6 1996 Dipartimento di Fisica Universitagrave degli Studi di Milano Italy Talk (in collaboration with C Gatti) Teoria quantistica degli atomi nelle molecole e solidi caratterizzazione delle interazioni chimiche F Cargnoni C Gatti 6 3deg Convegno Nazionale di Informatica Chimica February 27 - March 1 1997 Universitagrave degli Studi Federico II Napoli Italy Communication and poster Recent advances of the TOPOND program C Gatti F Cargnoni 7 Nuovi Sviluppi di Chimica Teorica e Computazionale June 9 1997 Dipartimento di Chimica Fisica ed Elettrochimica Universitagrave degli Studi di Milano Italy Talk Difetti di punto in silicio e loro evoluzione caratterizzazione della struttura elettronica da calcoli ab-initio F Cargnoni 8 Sagamore XII - Charge Spin and Momentum Densities July 27 - August 1 1997 Waskesiu Saskatchewan Canada Communication Interaction densities and energies using the Theory of Atoms in Molecules and Crystals C Gatti A Famulari F Cargnoni 9 ICPS 24 - 24th International Conference of the Physics of Semiconductors August 2-8 1998 Jerusalem Communication Coalescence and organization of self-interstitials clusters in silicon A Bongiorno L Colombo F Cargnoni C Gatti M Rosati

talks posters communications [26]

10 Gordon Research Conference - Electron Distribution and Chemical Bonding August 30 - September 4 1998 Oxford United Kingdom Communication A Greens function for the density An exploration of its potential uses in gas and condensed phase systems RFW Bader F Cargnoni C Gatti 11 ECDM II - 2nd European Charge Density Meeting September 30 - October 2 1999 Sitges Spain Participation communication and poster Surface induced geometrical and electronic relaxations in crystalline silicon The case of H-covered and clean Si(111)(1X1)

surfaces F Cargnoni C Gatti D Narducci 12 CHEMBOND - Chemical Bonding State of the Art in Conceptual Quantum Chemistry June 1-4 2000 La Colle-sur-Loup France Participation communication and poster Direct space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2X1) surface F Cargnoni C Gatti 13 ECM 19 - XIXth European Crystallographic Meeting August 25-31 2000 Nancy France Communication and poster Electron density topological analysis of silicon surfaces The case of Si(100)(1X1)H and Si(100)(2X1)H F Cargnoni C Gatti Acta Crystallographica A 56 (2000) s402 14 Simposio di Chimica Teorica in Onore del Prof Roberto Moccia February 24 2001 Universitagrave La Sapienza Pisa Italy Participation 15 ECDM III - 3rd European Charge Density Meeting June 24-29 2003 Soslashnderborg Denmark Two communications Electron density study of KMnO4 and KClO4 R Bianchi F Cargnoni G Gervasio D Marabello Chemical information from the Source Function C Gatti F Cargnoni L Bertini 16 Sagamore XIV - Charge Spin and Momentum Densities August 13-18 2003 Broome Australia Communication Chemical information from the Source Function C Gatti F Cargnoni L Bertini 17 ICT 2003 - The 22nd International Conference on Thermoelectrics August 17-21 2003 La Grande Motte France Participation 18 Methods in Computational Material Science April 15-16 2004 San Francisco USA Talk and communication Studies of semiconductor surfaces point defects and thermoelectric materials by first-principles approaches F Cargnoni C Gatti L Bertini

talks posters communications [36]

19 228th American Chemical Society National Meeting August 22-26 2004 Philadelphia USA Communication Energetic solvation and spectroscopy of pure and atomic doped He clusters M Mella D Bressanini G Morosi F Cargnoni S Chiesa G Calderoni 20 343rd WE-Heraeus-Seminar on Helium Nanodroplets March 30 - April 1 2005 Bad Honnef Germany Communication Solvation and electronic excitation of atomic impurities in He clusters from a computational perspective D Bressanini G Calderoni F Cargnoni MC Colombo M Mella G Morosi 21 XX Congress of the International Union of Crystallography August 23-31 2005 Firenze Italy Participation two communications and a poster Beyond 2ρb Chemical bond analysis using the local form of the Source Function C Gatti L Bertini F Cargnoni Structure chemical bond and thermoelectric performance of Zn4Sb3 F Cargnoni L Bertini C Gatti 22 ECDM V - 5th European Charge Density Meeting June 6-11 2008 Gravedona Italy Participation as a member of the organizing committee 23 QFC2013 - International Conference on Quantum Fluid Clusters June 16-19 2013 Regensburg Germany Communication and poster Picosecond solvation dynamics of Ba+ cations in 4He nanodroplets A Leal D Mateo A Hernando M Barranco M Pi F Cargnoni M Mella M Drabbels 24 Graphene 2014 May 6-9 2014 Toulouse France Participation communication and poster Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 25 17th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 15-17 2015 Miramare Italy Two posters Transport properties of iron-porphyrin graphene junction E del Castillo S Achilli F Cargnoni S Casolo MI Trioni Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 26 Excitations in Realistic Materials Using YAMBO on Massively Parallel Architectures April 13-17 2015 CECAM-HQ-EPFL Lausanne Switzerland Poster Ab initio simulations of exciton polaron induced degradation in organic molecules for OLED devices M Cazzaniga F Cargnoni A Bossi D Ceresoli

talks posters communications [46]

27 Sagamore XVIII - Charge Spin and Momentum Densities June 7-12 2015 Santa Margherita di Pula Italy Participation as a member of the organizing committee communication and poster Spin asymmetric electronic structure of 3d transition metals on graphene E del Castillo F Cargnoni MI Trioni 28 ψk Conference September 6-10 2015 Donostia Spain Communication Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 29 Chemistry Materials amp Light October 21-23 2015 Bologna Italy Poster Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 30 Italian Photochemistry Meeting December 17-19 2015 Bologna Italy Communication and poster Optical and electro-optical characterizations of physical vapor deposited thin films for optoelectronic applications M Penconi E Selli S Perugini D Scagliusi M Cazzaniga F Cargnoni D Ceresoli A Bossi 31 International Symposium on Material Design amp 11th USPEX Workshop June 5-9 2016 Varenna Italy Communication and poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 32 TRMME - Towards Reality in Modeling of Molecular Electronics June 13-17 2016 Donostia - San Sebastiagraven Spain Two communications Spin filtering in graphene junctions with Ti and Co adsorbates S Achilli E del Castillo F Cargnoni D Ceresoli R Soave MI Trioni Electron transport in a Fe-porphyringraphene junction E del Castillo F Cargnoni MI Trioni 33 Quantum Monte Carlo and the CASINO Program X July 23-30 2016 Vallico Sotto Italy Participation 34 1st Joint Congress of the French and Italian Photochemists and Photobiologists September 19-22 2016 Bari Italy Communication Degradation mechanism in FIrpic blue phosphorescent OLED emitter M Penconi M Cazzaniga F Cargnoni D Ceresoli A Bossi

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

peer reviewed articles [23]

14 Interstitial Zn atoms do the trick in thermoelectric Zinc Antimonide Zn4Sb3 A combined Maximum Entropy Method X-ray

electron density and ab initio electronic structure study F Cargnoni E Nishibori P Rabiller L Bertini M Christensen GJ Snyder C Gatti BB Iversen Chemistry A European Journal 10 (2004) 3861-3870 15 An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 D Marabello R Bianchi F Cargnoni G Gervasio Acta Crystallographica A 60 (2004) 494-501 16 Potential Energy Surface bound states and rotationally inelastic cross sections of the He-CH4 system A theoretical

investigation G Calderoni F Cargnoni R Martinazzo M Raimondi Journal of Chemical Physics 121 (2004) 8261-8270 17 Predicting atomic dopant solvation in helium clusters The MgHen case M Mella G Calderoni F Cargnoni Journal of Chemical Physics 123 (2005) 054328 18 The electronic structure of nitrilimine Absence of the carbenic form F Cargnoni G Molteni DL Cooper M Raimondi A Ponti Chemical Communications (2006) 1030-1032 19 Chemical insight from electron density and wavefunctions Software developments and applications to crystals molecular

complexes and materials science L Bertini F Cargnoni C Gatti Theoretical Chemistry Accounts 117 (2007) 847-884 20 Application of Valence-Bond techniques to the study of weakly bound complexes The Potential Energy Surface of the Ne-CH4

system F Cargnoni M Mella M Raimondi Physical Chemistry Chemical Physics 9 (2007) 2457-2469 21 Ground state potential energy surfaces and bound states of M-He dimers (M=Cu Ag Au) A theoretical investigation F Cargnoni T Kuś M Mella RJ Bartlett Journal of Chemical Physics 129 (2008) 204307 22 Results and perspectives of the MO-VB method Application examples on the He2 and the Li-He complexes F Cargnoni M Raimondi Physical Chemistry Chemical Physics 12 (2010) 4224-4232 23 Solubility of metal atoms in helium droplets Exploring the effect of the well depth using the coinage metals Cu and Ag M Mella F Cargnoni Journal of Physical Chemistry A 115 (2011) 7141-7152 24 A theoretical study on the rotational motion and interactions in the disordered phase of MBH4 (M=Li Na K Rb Cs) N Bindzus F Cargnoni BB Iversen C Gatti Journal of Physical Chemistry C 117 (2013) 2308-2316 25 Coinage metal exciplexes with helium atoms A theoretical study of M(2L)Hen (M=Cu Ag Au L=P D) F Cargnoni A Ponti M Mella Physical Chemistry Chemical Physics 15 (2013) 18410-18423 26 Communication Nucleation of quantized vortex rings in 4He nanodroplets D Mateo A Leal A Hernando M Barranco M Pi F Cargnoni M Mella X Zhang M Drabbels Journal of Chemical Physics 140 (2014) 131101 27 Exciplexes with ionic dopants Stability structure and experimental relevance of M+(2P)4Hen (M=Sr Ba) M Mella F Cargnoni Journal of Physical Chemistry A 118 (2014) 6473-6483

peer reviewed articles [33]

28 Picosecond solvation dynamics of alkali cations in superfluid 4He nanodroplets A Leal D Mateo A Hernando M Pi M Barranco A Ponti F Cargnoni M Drabbels Physical Review B 90 (2014) 224518 29 Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy

method N Bindzus F Cargnoni C Gatti B Richter TR Jensen M Takata BB Iversen Computational and Theoretical Chemistry 1053 (2015) 245-253 30 Spin asymmetric band gap opening in graphene by Fe adsorption E del Castillo F Cargnoni S Achilli GF Tantardini MI Trioni Surface Science 634 (2015) 62-67 31 Understanding the reorentational dynamics of solid-state MBH4 (M=Li-Cs) N Bindzus F Cargnoni BB Iversen C Gatti Journal of Physical Chemistry C 119 (2015) 12109-12118 32 Dynamics of photoexcited Ba+ cations in 4He nanodroplets A Leal X Zhang M Barranco F Cargnoni A Hernando D Mateo M Mella M Drabbels M Pi Journal of Chemical Physics 144 (2016) 094302 33 Spin polarized charge transfer induced by transition metal adsorption on graphene E del Castillo F Cargnoni R Soave MI Trioni Physica Scripta 91 (2016) 053007 34 Spin-filtering in graphene junctions with Ti and Co adsorbates E del Castillo S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Chemical Physics 478 (2016) 91-96 35 Helium-induced electronic transitions in photo-excited Ba+-Hen exciplexes P Vindel Zandbergen M Barranco F Cargnoni M Drabbels M Pi N Halberstadt Journal of Chemical Physics 148 (2018) 144302 36 Electronic structure and magnetic coupling of pure and Mg-doped KCuF3 F Cargnoni S Cenedese P Ghigna MI Trioni M Scavini Advances in Condensed Matter Physics 2018 (2018) 9164270 37 Magnetic moments and electronic transport through chromium-based antiferromagnetic junctions M Bragato S Achilli F Cargnoni D Ceresoli R Martinazzo R Soave MI Trioni Materials 11 (2018) 2030 38 A cascade mechanism for a simple reaction The gas-phase methylation of phenol with methanol T Tabanelli S Passeri S Guidetti F Cavani C Lucarelli F Cargnoni M Mella Journal of Catalysis 370 (2019) 447-460

books

1 Progetto finalizzato materiali speciale per tecnologie avanzate relazione scientifica 1998-2000 sottoprogetti 4 Consiglio Nazionale delle Ricerche Roma Italy 2001 page 309-313 Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e strati sottili di silicio clean o

chemiadsorbiti F Cargnoni C Gatti 2 Thermoelectrics handbook Macro to nano DM Rowe editor CRC Press Boca Raton USA 2006 Chapter 7 A chemical approach to the first principles modeling of novel thermoelectric materials L Bertini F Cargnoni C Gatti

talks posters communications [16]

1 2deg Convegno Nazionale di Informatica Chimica February 16-18 1994 CINECA Casalecchio di Reno Italy Participation 2 Sagamore XI - Charge Spin and Momentum Densities August 7-12 1994 Brest France Communication Electron density topologycal analysis of periodic systems A study on the effect of hydrogen bonding on the electronic

structure of molecules in crystals C Gatti F Cargnoni R Destro VR Saunders 3 Network School Hartree-Fock Theory of the Electronic Structure of Solids September 17-27 1995 Villa Gualino Torino Italy Participation 4 10th Seminar in Computational Methods September 3-6 1996 Strasbourg France Communication and poster Implementation of the Quantum Theory of Atoms in Molecules to periodic systems C Gatti F Cargnoni 5 Metodologie Teoriche e Tecniche Numeriche per la Fisica Computazionale dei Materiali December 6 1996 Dipartimento di Fisica Universitagrave degli Studi di Milano Italy Talk (in collaboration with C Gatti) Teoria quantistica degli atomi nelle molecole e solidi caratterizzazione delle interazioni chimiche F Cargnoni C Gatti 6 3deg Convegno Nazionale di Informatica Chimica February 27 - March 1 1997 Universitagrave degli Studi Federico II Napoli Italy Communication and poster Recent advances of the TOPOND program C Gatti F Cargnoni 7 Nuovi Sviluppi di Chimica Teorica e Computazionale June 9 1997 Dipartimento di Chimica Fisica ed Elettrochimica Universitagrave degli Studi di Milano Italy Talk Difetti di punto in silicio e loro evoluzione caratterizzazione della struttura elettronica da calcoli ab-initio F Cargnoni 8 Sagamore XII - Charge Spin and Momentum Densities July 27 - August 1 1997 Waskesiu Saskatchewan Canada Communication Interaction densities and energies using the Theory of Atoms in Molecules and Crystals C Gatti A Famulari F Cargnoni 9 ICPS 24 - 24th International Conference of the Physics of Semiconductors August 2-8 1998 Jerusalem Communication Coalescence and organization of self-interstitials clusters in silicon A Bongiorno L Colombo F Cargnoni C Gatti M Rosati

talks posters communications [26]

10 Gordon Research Conference - Electron Distribution and Chemical Bonding August 30 - September 4 1998 Oxford United Kingdom Communication A Greens function for the density An exploration of its potential uses in gas and condensed phase systems RFW Bader F Cargnoni C Gatti 11 ECDM II - 2nd European Charge Density Meeting September 30 - October 2 1999 Sitges Spain Participation communication and poster Surface induced geometrical and electronic relaxations in crystalline silicon The case of H-covered and clean Si(111)(1X1)

surfaces F Cargnoni C Gatti D Narducci 12 CHEMBOND - Chemical Bonding State of the Art in Conceptual Quantum Chemistry June 1-4 2000 La Colle-sur-Loup France Participation communication and poster Direct space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2X1) surface F Cargnoni C Gatti 13 ECM 19 - XIXth European Crystallographic Meeting August 25-31 2000 Nancy France Communication and poster Electron density topological analysis of silicon surfaces The case of Si(100)(1X1)H and Si(100)(2X1)H F Cargnoni C Gatti Acta Crystallographica A 56 (2000) s402 14 Simposio di Chimica Teorica in Onore del Prof Roberto Moccia February 24 2001 Universitagrave La Sapienza Pisa Italy Participation 15 ECDM III - 3rd European Charge Density Meeting June 24-29 2003 Soslashnderborg Denmark Two communications Electron density study of KMnO4 and KClO4 R Bianchi F Cargnoni G Gervasio D Marabello Chemical information from the Source Function C Gatti F Cargnoni L Bertini 16 Sagamore XIV - Charge Spin and Momentum Densities August 13-18 2003 Broome Australia Communication Chemical information from the Source Function C Gatti F Cargnoni L Bertini 17 ICT 2003 - The 22nd International Conference on Thermoelectrics August 17-21 2003 La Grande Motte France Participation 18 Methods in Computational Material Science April 15-16 2004 San Francisco USA Talk and communication Studies of semiconductor surfaces point defects and thermoelectric materials by first-principles approaches F Cargnoni C Gatti L Bertini

talks posters communications [36]

19 228th American Chemical Society National Meeting August 22-26 2004 Philadelphia USA Communication Energetic solvation and spectroscopy of pure and atomic doped He clusters M Mella D Bressanini G Morosi F Cargnoni S Chiesa G Calderoni 20 343rd WE-Heraeus-Seminar on Helium Nanodroplets March 30 - April 1 2005 Bad Honnef Germany Communication Solvation and electronic excitation of atomic impurities in He clusters from a computational perspective D Bressanini G Calderoni F Cargnoni MC Colombo M Mella G Morosi 21 XX Congress of the International Union of Crystallography August 23-31 2005 Firenze Italy Participation two communications and a poster Beyond 2ρb Chemical bond analysis using the local form of the Source Function C Gatti L Bertini F Cargnoni Structure chemical bond and thermoelectric performance of Zn4Sb3 F Cargnoni L Bertini C Gatti 22 ECDM V - 5th European Charge Density Meeting June 6-11 2008 Gravedona Italy Participation as a member of the organizing committee 23 QFC2013 - International Conference on Quantum Fluid Clusters June 16-19 2013 Regensburg Germany Communication and poster Picosecond solvation dynamics of Ba+ cations in 4He nanodroplets A Leal D Mateo A Hernando M Barranco M Pi F Cargnoni M Mella M Drabbels 24 Graphene 2014 May 6-9 2014 Toulouse France Participation communication and poster Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 25 17th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 15-17 2015 Miramare Italy Two posters Transport properties of iron-porphyrin graphene junction E del Castillo S Achilli F Cargnoni S Casolo MI Trioni Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 26 Excitations in Realistic Materials Using YAMBO on Massively Parallel Architectures April 13-17 2015 CECAM-HQ-EPFL Lausanne Switzerland Poster Ab initio simulations of exciton polaron induced degradation in organic molecules for OLED devices M Cazzaniga F Cargnoni A Bossi D Ceresoli

talks posters communications [46]

27 Sagamore XVIII - Charge Spin and Momentum Densities June 7-12 2015 Santa Margherita di Pula Italy Participation as a member of the organizing committee communication and poster Spin asymmetric electronic structure of 3d transition metals on graphene E del Castillo F Cargnoni MI Trioni 28 ψk Conference September 6-10 2015 Donostia Spain Communication Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 29 Chemistry Materials amp Light October 21-23 2015 Bologna Italy Poster Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 30 Italian Photochemistry Meeting December 17-19 2015 Bologna Italy Communication and poster Optical and electro-optical characterizations of physical vapor deposited thin films for optoelectronic applications M Penconi E Selli S Perugini D Scagliusi M Cazzaniga F Cargnoni D Ceresoli A Bossi 31 International Symposium on Material Design amp 11th USPEX Workshop June 5-9 2016 Varenna Italy Communication and poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 32 TRMME - Towards Reality in Modeling of Molecular Electronics June 13-17 2016 Donostia - San Sebastiagraven Spain Two communications Spin filtering in graphene junctions with Ti and Co adsorbates S Achilli E del Castillo F Cargnoni D Ceresoli R Soave MI Trioni Electron transport in a Fe-porphyringraphene junction E del Castillo F Cargnoni MI Trioni 33 Quantum Monte Carlo and the CASINO Program X July 23-30 2016 Vallico Sotto Italy Participation 34 1st Joint Congress of the French and Italian Photochemists and Photobiologists September 19-22 2016 Bari Italy Communication Degradation mechanism in FIrpic blue phosphorescent OLED emitter M Penconi M Cazzaniga F Cargnoni D Ceresoli A Bossi

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

peer reviewed articles [33]

28 Picosecond solvation dynamics of alkali cations in superfluid 4He nanodroplets A Leal D Mateo A Hernando M Pi M Barranco A Ponti F Cargnoni M Drabbels Physical Review B 90 (2014) 224518 29 Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy

method N Bindzus F Cargnoni C Gatti B Richter TR Jensen M Takata BB Iversen Computational and Theoretical Chemistry 1053 (2015) 245-253 30 Spin asymmetric band gap opening in graphene by Fe adsorption E del Castillo F Cargnoni S Achilli GF Tantardini MI Trioni Surface Science 634 (2015) 62-67 31 Understanding the reorentational dynamics of solid-state MBH4 (M=Li-Cs) N Bindzus F Cargnoni BB Iversen C Gatti Journal of Physical Chemistry C 119 (2015) 12109-12118 32 Dynamics of photoexcited Ba+ cations in 4He nanodroplets A Leal X Zhang M Barranco F Cargnoni A Hernando D Mateo M Mella M Drabbels M Pi Journal of Chemical Physics 144 (2016) 094302 33 Spin polarized charge transfer induced by transition metal adsorption on graphene E del Castillo F Cargnoni R Soave MI Trioni Physica Scripta 91 (2016) 053007 34 Spin-filtering in graphene junctions with Ti and Co adsorbates E del Castillo S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Chemical Physics 478 (2016) 91-96 35 Helium-induced electronic transitions in photo-excited Ba+-Hen exciplexes P Vindel Zandbergen M Barranco F Cargnoni M Drabbels M Pi N Halberstadt Journal of Chemical Physics 148 (2018) 144302 36 Electronic structure and magnetic coupling of pure and Mg-doped KCuF3 F Cargnoni S Cenedese P Ghigna MI Trioni M Scavini Advances in Condensed Matter Physics 2018 (2018) 9164270 37 Magnetic moments and electronic transport through chromium-based antiferromagnetic junctions M Bragato S Achilli F Cargnoni D Ceresoli R Martinazzo R Soave MI Trioni Materials 11 (2018) 2030 38 A cascade mechanism for a simple reaction The gas-phase methylation of phenol with methanol T Tabanelli S Passeri S Guidetti F Cavani C Lucarelli F Cargnoni M Mella Journal of Catalysis 370 (2019) 447-460

books

1 Progetto finalizzato materiali speciale per tecnologie avanzate relazione scientifica 1998-2000 sottoprogetti 4 Consiglio Nazionale delle Ricerche Roma Italy 2001 page 309-313 Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e strati sottili di silicio clean o

chemiadsorbiti F Cargnoni C Gatti 2 Thermoelectrics handbook Macro to nano DM Rowe editor CRC Press Boca Raton USA 2006 Chapter 7 A chemical approach to the first principles modeling of novel thermoelectric materials L Bertini F Cargnoni C Gatti

talks posters communications [16]

1 2deg Convegno Nazionale di Informatica Chimica February 16-18 1994 CINECA Casalecchio di Reno Italy Participation 2 Sagamore XI - Charge Spin and Momentum Densities August 7-12 1994 Brest France Communication Electron density topologycal analysis of periodic systems A study on the effect of hydrogen bonding on the electronic

structure of molecules in crystals C Gatti F Cargnoni R Destro VR Saunders 3 Network School Hartree-Fock Theory of the Electronic Structure of Solids September 17-27 1995 Villa Gualino Torino Italy Participation 4 10th Seminar in Computational Methods September 3-6 1996 Strasbourg France Communication and poster Implementation of the Quantum Theory of Atoms in Molecules to periodic systems C Gatti F Cargnoni 5 Metodologie Teoriche e Tecniche Numeriche per la Fisica Computazionale dei Materiali December 6 1996 Dipartimento di Fisica Universitagrave degli Studi di Milano Italy Talk (in collaboration with C Gatti) Teoria quantistica degli atomi nelle molecole e solidi caratterizzazione delle interazioni chimiche F Cargnoni C Gatti 6 3deg Convegno Nazionale di Informatica Chimica February 27 - March 1 1997 Universitagrave degli Studi Federico II Napoli Italy Communication and poster Recent advances of the TOPOND program C Gatti F Cargnoni 7 Nuovi Sviluppi di Chimica Teorica e Computazionale June 9 1997 Dipartimento di Chimica Fisica ed Elettrochimica Universitagrave degli Studi di Milano Italy Talk Difetti di punto in silicio e loro evoluzione caratterizzazione della struttura elettronica da calcoli ab-initio F Cargnoni 8 Sagamore XII - Charge Spin and Momentum Densities July 27 - August 1 1997 Waskesiu Saskatchewan Canada Communication Interaction densities and energies using the Theory of Atoms in Molecules and Crystals C Gatti A Famulari F Cargnoni 9 ICPS 24 - 24th International Conference of the Physics of Semiconductors August 2-8 1998 Jerusalem Communication Coalescence and organization of self-interstitials clusters in silicon A Bongiorno L Colombo F Cargnoni C Gatti M Rosati

talks posters communications [26]

10 Gordon Research Conference - Electron Distribution and Chemical Bonding August 30 - September 4 1998 Oxford United Kingdom Communication A Greens function for the density An exploration of its potential uses in gas and condensed phase systems RFW Bader F Cargnoni C Gatti 11 ECDM II - 2nd European Charge Density Meeting September 30 - October 2 1999 Sitges Spain Participation communication and poster Surface induced geometrical and electronic relaxations in crystalline silicon The case of H-covered and clean Si(111)(1X1)

surfaces F Cargnoni C Gatti D Narducci 12 CHEMBOND - Chemical Bonding State of the Art in Conceptual Quantum Chemistry June 1-4 2000 La Colle-sur-Loup France Participation communication and poster Direct space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2X1) surface F Cargnoni C Gatti 13 ECM 19 - XIXth European Crystallographic Meeting August 25-31 2000 Nancy France Communication and poster Electron density topological analysis of silicon surfaces The case of Si(100)(1X1)H and Si(100)(2X1)H F Cargnoni C Gatti Acta Crystallographica A 56 (2000) s402 14 Simposio di Chimica Teorica in Onore del Prof Roberto Moccia February 24 2001 Universitagrave La Sapienza Pisa Italy Participation 15 ECDM III - 3rd European Charge Density Meeting June 24-29 2003 Soslashnderborg Denmark Two communications Electron density study of KMnO4 and KClO4 R Bianchi F Cargnoni G Gervasio D Marabello Chemical information from the Source Function C Gatti F Cargnoni L Bertini 16 Sagamore XIV - Charge Spin and Momentum Densities August 13-18 2003 Broome Australia Communication Chemical information from the Source Function C Gatti F Cargnoni L Bertini 17 ICT 2003 - The 22nd International Conference on Thermoelectrics August 17-21 2003 La Grande Motte France Participation 18 Methods in Computational Material Science April 15-16 2004 San Francisco USA Talk and communication Studies of semiconductor surfaces point defects and thermoelectric materials by first-principles approaches F Cargnoni C Gatti L Bertini

talks posters communications [36]

19 228th American Chemical Society National Meeting August 22-26 2004 Philadelphia USA Communication Energetic solvation and spectroscopy of pure and atomic doped He clusters M Mella D Bressanini G Morosi F Cargnoni S Chiesa G Calderoni 20 343rd WE-Heraeus-Seminar on Helium Nanodroplets March 30 - April 1 2005 Bad Honnef Germany Communication Solvation and electronic excitation of atomic impurities in He clusters from a computational perspective D Bressanini G Calderoni F Cargnoni MC Colombo M Mella G Morosi 21 XX Congress of the International Union of Crystallography August 23-31 2005 Firenze Italy Participation two communications and a poster Beyond 2ρb Chemical bond analysis using the local form of the Source Function C Gatti L Bertini F Cargnoni Structure chemical bond and thermoelectric performance of Zn4Sb3 F Cargnoni L Bertini C Gatti 22 ECDM V - 5th European Charge Density Meeting June 6-11 2008 Gravedona Italy Participation as a member of the organizing committee 23 QFC2013 - International Conference on Quantum Fluid Clusters June 16-19 2013 Regensburg Germany Communication and poster Picosecond solvation dynamics of Ba+ cations in 4He nanodroplets A Leal D Mateo A Hernando M Barranco M Pi F Cargnoni M Mella M Drabbels 24 Graphene 2014 May 6-9 2014 Toulouse France Participation communication and poster Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 25 17th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 15-17 2015 Miramare Italy Two posters Transport properties of iron-porphyrin graphene junction E del Castillo S Achilli F Cargnoni S Casolo MI Trioni Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 26 Excitations in Realistic Materials Using YAMBO on Massively Parallel Architectures April 13-17 2015 CECAM-HQ-EPFL Lausanne Switzerland Poster Ab initio simulations of exciton polaron induced degradation in organic molecules for OLED devices M Cazzaniga F Cargnoni A Bossi D Ceresoli

talks posters communications [46]

27 Sagamore XVIII - Charge Spin and Momentum Densities June 7-12 2015 Santa Margherita di Pula Italy Participation as a member of the organizing committee communication and poster Spin asymmetric electronic structure of 3d transition metals on graphene E del Castillo F Cargnoni MI Trioni 28 ψk Conference September 6-10 2015 Donostia Spain Communication Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 29 Chemistry Materials amp Light October 21-23 2015 Bologna Italy Poster Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 30 Italian Photochemistry Meeting December 17-19 2015 Bologna Italy Communication and poster Optical and electro-optical characterizations of physical vapor deposited thin films for optoelectronic applications M Penconi E Selli S Perugini D Scagliusi M Cazzaniga F Cargnoni D Ceresoli A Bossi 31 International Symposium on Material Design amp 11th USPEX Workshop June 5-9 2016 Varenna Italy Communication and poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 32 TRMME - Towards Reality in Modeling of Molecular Electronics June 13-17 2016 Donostia - San Sebastiagraven Spain Two communications Spin filtering in graphene junctions with Ti and Co adsorbates S Achilli E del Castillo F Cargnoni D Ceresoli R Soave MI Trioni Electron transport in a Fe-porphyringraphene junction E del Castillo F Cargnoni MI Trioni 33 Quantum Monte Carlo and the CASINO Program X July 23-30 2016 Vallico Sotto Italy Participation 34 1st Joint Congress of the French and Italian Photochemists and Photobiologists September 19-22 2016 Bari Italy Communication Degradation mechanism in FIrpic blue phosphorescent OLED emitter M Penconi M Cazzaniga F Cargnoni D Ceresoli A Bossi

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

books

1 Progetto finalizzato materiali speciale per tecnologie avanzate relazione scientifica 1998-2000 sottoprogetti 4 Consiglio Nazionale delle Ricerche Roma Italy 2001 page 309-313 Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e strati sottili di silicio clean o

chemiadsorbiti F Cargnoni C Gatti 2 Thermoelectrics handbook Macro to nano DM Rowe editor CRC Press Boca Raton USA 2006 Chapter 7 A chemical approach to the first principles modeling of novel thermoelectric materials L Bertini F Cargnoni C Gatti

talks posters communications [16]

1 2deg Convegno Nazionale di Informatica Chimica February 16-18 1994 CINECA Casalecchio di Reno Italy Participation 2 Sagamore XI - Charge Spin and Momentum Densities August 7-12 1994 Brest France Communication Electron density topologycal analysis of periodic systems A study on the effect of hydrogen bonding on the electronic

structure of molecules in crystals C Gatti F Cargnoni R Destro VR Saunders 3 Network School Hartree-Fock Theory of the Electronic Structure of Solids September 17-27 1995 Villa Gualino Torino Italy Participation 4 10th Seminar in Computational Methods September 3-6 1996 Strasbourg France Communication and poster Implementation of the Quantum Theory of Atoms in Molecules to periodic systems C Gatti F Cargnoni 5 Metodologie Teoriche e Tecniche Numeriche per la Fisica Computazionale dei Materiali December 6 1996 Dipartimento di Fisica Universitagrave degli Studi di Milano Italy Talk (in collaboration with C Gatti) Teoria quantistica degli atomi nelle molecole e solidi caratterizzazione delle interazioni chimiche F Cargnoni C Gatti 6 3deg Convegno Nazionale di Informatica Chimica February 27 - March 1 1997 Universitagrave degli Studi Federico II Napoli Italy Communication and poster Recent advances of the TOPOND program C Gatti F Cargnoni 7 Nuovi Sviluppi di Chimica Teorica e Computazionale June 9 1997 Dipartimento di Chimica Fisica ed Elettrochimica Universitagrave degli Studi di Milano Italy Talk Difetti di punto in silicio e loro evoluzione caratterizzazione della struttura elettronica da calcoli ab-initio F Cargnoni 8 Sagamore XII - Charge Spin and Momentum Densities July 27 - August 1 1997 Waskesiu Saskatchewan Canada Communication Interaction densities and energies using the Theory of Atoms in Molecules and Crystals C Gatti A Famulari F Cargnoni 9 ICPS 24 - 24th International Conference of the Physics of Semiconductors August 2-8 1998 Jerusalem Communication Coalescence and organization of self-interstitials clusters in silicon A Bongiorno L Colombo F Cargnoni C Gatti M Rosati

talks posters communications [26]

10 Gordon Research Conference - Electron Distribution and Chemical Bonding August 30 - September 4 1998 Oxford United Kingdom Communication A Greens function for the density An exploration of its potential uses in gas and condensed phase systems RFW Bader F Cargnoni C Gatti 11 ECDM II - 2nd European Charge Density Meeting September 30 - October 2 1999 Sitges Spain Participation communication and poster Surface induced geometrical and electronic relaxations in crystalline silicon The case of H-covered and clean Si(111)(1X1)

surfaces F Cargnoni C Gatti D Narducci 12 CHEMBOND - Chemical Bonding State of the Art in Conceptual Quantum Chemistry June 1-4 2000 La Colle-sur-Loup France Participation communication and poster Direct space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2X1) surface F Cargnoni C Gatti 13 ECM 19 - XIXth European Crystallographic Meeting August 25-31 2000 Nancy France Communication and poster Electron density topological analysis of silicon surfaces The case of Si(100)(1X1)H and Si(100)(2X1)H F Cargnoni C Gatti Acta Crystallographica A 56 (2000) s402 14 Simposio di Chimica Teorica in Onore del Prof Roberto Moccia February 24 2001 Universitagrave La Sapienza Pisa Italy Participation 15 ECDM III - 3rd European Charge Density Meeting June 24-29 2003 Soslashnderborg Denmark Two communications Electron density study of KMnO4 and KClO4 R Bianchi F Cargnoni G Gervasio D Marabello Chemical information from the Source Function C Gatti F Cargnoni L Bertini 16 Sagamore XIV - Charge Spin and Momentum Densities August 13-18 2003 Broome Australia Communication Chemical information from the Source Function C Gatti F Cargnoni L Bertini 17 ICT 2003 - The 22nd International Conference on Thermoelectrics August 17-21 2003 La Grande Motte France Participation 18 Methods in Computational Material Science April 15-16 2004 San Francisco USA Talk and communication Studies of semiconductor surfaces point defects and thermoelectric materials by first-principles approaches F Cargnoni C Gatti L Bertini

talks posters communications [36]

19 228th American Chemical Society National Meeting August 22-26 2004 Philadelphia USA Communication Energetic solvation and spectroscopy of pure and atomic doped He clusters M Mella D Bressanini G Morosi F Cargnoni S Chiesa G Calderoni 20 343rd WE-Heraeus-Seminar on Helium Nanodroplets March 30 - April 1 2005 Bad Honnef Germany Communication Solvation and electronic excitation of atomic impurities in He clusters from a computational perspective D Bressanini G Calderoni F Cargnoni MC Colombo M Mella G Morosi 21 XX Congress of the International Union of Crystallography August 23-31 2005 Firenze Italy Participation two communications and a poster Beyond 2ρb Chemical bond analysis using the local form of the Source Function C Gatti L Bertini F Cargnoni Structure chemical bond and thermoelectric performance of Zn4Sb3 F Cargnoni L Bertini C Gatti 22 ECDM V - 5th European Charge Density Meeting June 6-11 2008 Gravedona Italy Participation as a member of the organizing committee 23 QFC2013 - International Conference on Quantum Fluid Clusters June 16-19 2013 Regensburg Germany Communication and poster Picosecond solvation dynamics of Ba+ cations in 4He nanodroplets A Leal D Mateo A Hernando M Barranco M Pi F Cargnoni M Mella M Drabbels 24 Graphene 2014 May 6-9 2014 Toulouse France Participation communication and poster Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 25 17th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 15-17 2015 Miramare Italy Two posters Transport properties of iron-porphyrin graphene junction E del Castillo S Achilli F Cargnoni S Casolo MI Trioni Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 26 Excitations in Realistic Materials Using YAMBO on Massively Parallel Architectures April 13-17 2015 CECAM-HQ-EPFL Lausanne Switzerland Poster Ab initio simulations of exciton polaron induced degradation in organic molecules for OLED devices M Cazzaniga F Cargnoni A Bossi D Ceresoli

talks posters communications [46]

27 Sagamore XVIII - Charge Spin and Momentum Densities June 7-12 2015 Santa Margherita di Pula Italy Participation as a member of the organizing committee communication and poster Spin asymmetric electronic structure of 3d transition metals on graphene E del Castillo F Cargnoni MI Trioni 28 ψk Conference September 6-10 2015 Donostia Spain Communication Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 29 Chemistry Materials amp Light October 21-23 2015 Bologna Italy Poster Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 30 Italian Photochemistry Meeting December 17-19 2015 Bologna Italy Communication and poster Optical and electro-optical characterizations of physical vapor deposited thin films for optoelectronic applications M Penconi E Selli S Perugini D Scagliusi M Cazzaniga F Cargnoni D Ceresoli A Bossi 31 International Symposium on Material Design amp 11th USPEX Workshop June 5-9 2016 Varenna Italy Communication and poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 32 TRMME - Towards Reality in Modeling of Molecular Electronics June 13-17 2016 Donostia - San Sebastiagraven Spain Two communications Spin filtering in graphene junctions with Ti and Co adsorbates S Achilli E del Castillo F Cargnoni D Ceresoli R Soave MI Trioni Electron transport in a Fe-porphyringraphene junction E del Castillo F Cargnoni MI Trioni 33 Quantum Monte Carlo and the CASINO Program X July 23-30 2016 Vallico Sotto Italy Participation 34 1st Joint Congress of the French and Italian Photochemists and Photobiologists September 19-22 2016 Bari Italy Communication Degradation mechanism in FIrpic blue phosphorescent OLED emitter M Penconi M Cazzaniga F Cargnoni D Ceresoli A Bossi

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

talks posters communications [16]

1 2deg Convegno Nazionale di Informatica Chimica February 16-18 1994 CINECA Casalecchio di Reno Italy Participation 2 Sagamore XI - Charge Spin and Momentum Densities August 7-12 1994 Brest France Communication Electron density topologycal analysis of periodic systems A study on the effect of hydrogen bonding on the electronic

structure of molecules in crystals C Gatti F Cargnoni R Destro VR Saunders 3 Network School Hartree-Fock Theory of the Electronic Structure of Solids September 17-27 1995 Villa Gualino Torino Italy Participation 4 10th Seminar in Computational Methods September 3-6 1996 Strasbourg France Communication and poster Implementation of the Quantum Theory of Atoms in Molecules to periodic systems C Gatti F Cargnoni 5 Metodologie Teoriche e Tecniche Numeriche per la Fisica Computazionale dei Materiali December 6 1996 Dipartimento di Fisica Universitagrave degli Studi di Milano Italy Talk (in collaboration with C Gatti) Teoria quantistica degli atomi nelle molecole e solidi caratterizzazione delle interazioni chimiche F Cargnoni C Gatti 6 3deg Convegno Nazionale di Informatica Chimica February 27 - March 1 1997 Universitagrave degli Studi Federico II Napoli Italy Communication and poster Recent advances of the TOPOND program C Gatti F Cargnoni 7 Nuovi Sviluppi di Chimica Teorica e Computazionale June 9 1997 Dipartimento di Chimica Fisica ed Elettrochimica Universitagrave degli Studi di Milano Italy Talk Difetti di punto in silicio e loro evoluzione caratterizzazione della struttura elettronica da calcoli ab-initio F Cargnoni 8 Sagamore XII - Charge Spin and Momentum Densities July 27 - August 1 1997 Waskesiu Saskatchewan Canada Communication Interaction densities and energies using the Theory of Atoms in Molecules and Crystals C Gatti A Famulari F Cargnoni 9 ICPS 24 - 24th International Conference of the Physics of Semiconductors August 2-8 1998 Jerusalem Communication Coalescence and organization of self-interstitials clusters in silicon A Bongiorno L Colombo F Cargnoni C Gatti M Rosati

talks posters communications [26]

10 Gordon Research Conference - Electron Distribution and Chemical Bonding August 30 - September 4 1998 Oxford United Kingdom Communication A Greens function for the density An exploration of its potential uses in gas and condensed phase systems RFW Bader F Cargnoni C Gatti 11 ECDM II - 2nd European Charge Density Meeting September 30 - October 2 1999 Sitges Spain Participation communication and poster Surface induced geometrical and electronic relaxations in crystalline silicon The case of H-covered and clean Si(111)(1X1)

surfaces F Cargnoni C Gatti D Narducci 12 CHEMBOND - Chemical Bonding State of the Art in Conceptual Quantum Chemistry June 1-4 2000 La Colle-sur-Loup France Participation communication and poster Direct space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2X1) surface F Cargnoni C Gatti 13 ECM 19 - XIXth European Crystallographic Meeting August 25-31 2000 Nancy France Communication and poster Electron density topological analysis of silicon surfaces The case of Si(100)(1X1)H and Si(100)(2X1)H F Cargnoni C Gatti Acta Crystallographica A 56 (2000) s402 14 Simposio di Chimica Teorica in Onore del Prof Roberto Moccia February 24 2001 Universitagrave La Sapienza Pisa Italy Participation 15 ECDM III - 3rd European Charge Density Meeting June 24-29 2003 Soslashnderborg Denmark Two communications Electron density study of KMnO4 and KClO4 R Bianchi F Cargnoni G Gervasio D Marabello Chemical information from the Source Function C Gatti F Cargnoni L Bertini 16 Sagamore XIV - Charge Spin and Momentum Densities August 13-18 2003 Broome Australia Communication Chemical information from the Source Function C Gatti F Cargnoni L Bertini 17 ICT 2003 - The 22nd International Conference on Thermoelectrics August 17-21 2003 La Grande Motte France Participation 18 Methods in Computational Material Science April 15-16 2004 San Francisco USA Talk and communication Studies of semiconductor surfaces point defects and thermoelectric materials by first-principles approaches F Cargnoni C Gatti L Bertini

talks posters communications [36]

19 228th American Chemical Society National Meeting August 22-26 2004 Philadelphia USA Communication Energetic solvation and spectroscopy of pure and atomic doped He clusters M Mella D Bressanini G Morosi F Cargnoni S Chiesa G Calderoni 20 343rd WE-Heraeus-Seminar on Helium Nanodroplets March 30 - April 1 2005 Bad Honnef Germany Communication Solvation and electronic excitation of atomic impurities in He clusters from a computational perspective D Bressanini G Calderoni F Cargnoni MC Colombo M Mella G Morosi 21 XX Congress of the International Union of Crystallography August 23-31 2005 Firenze Italy Participation two communications and a poster Beyond 2ρb Chemical bond analysis using the local form of the Source Function C Gatti L Bertini F Cargnoni Structure chemical bond and thermoelectric performance of Zn4Sb3 F Cargnoni L Bertini C Gatti 22 ECDM V - 5th European Charge Density Meeting June 6-11 2008 Gravedona Italy Participation as a member of the organizing committee 23 QFC2013 - International Conference on Quantum Fluid Clusters June 16-19 2013 Regensburg Germany Communication and poster Picosecond solvation dynamics of Ba+ cations in 4He nanodroplets A Leal D Mateo A Hernando M Barranco M Pi F Cargnoni M Mella M Drabbels 24 Graphene 2014 May 6-9 2014 Toulouse France Participation communication and poster Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 25 17th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 15-17 2015 Miramare Italy Two posters Transport properties of iron-porphyrin graphene junction E del Castillo S Achilli F Cargnoni S Casolo MI Trioni Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 26 Excitations in Realistic Materials Using YAMBO on Massively Parallel Architectures April 13-17 2015 CECAM-HQ-EPFL Lausanne Switzerland Poster Ab initio simulations of exciton polaron induced degradation in organic molecules for OLED devices M Cazzaniga F Cargnoni A Bossi D Ceresoli

talks posters communications [46]

27 Sagamore XVIII - Charge Spin and Momentum Densities June 7-12 2015 Santa Margherita di Pula Italy Participation as a member of the organizing committee communication and poster Spin asymmetric electronic structure of 3d transition metals on graphene E del Castillo F Cargnoni MI Trioni 28 ψk Conference September 6-10 2015 Donostia Spain Communication Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 29 Chemistry Materials amp Light October 21-23 2015 Bologna Italy Poster Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 30 Italian Photochemistry Meeting December 17-19 2015 Bologna Italy Communication and poster Optical and electro-optical characterizations of physical vapor deposited thin films for optoelectronic applications M Penconi E Selli S Perugini D Scagliusi M Cazzaniga F Cargnoni D Ceresoli A Bossi 31 International Symposium on Material Design amp 11th USPEX Workshop June 5-9 2016 Varenna Italy Communication and poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 32 TRMME - Towards Reality in Modeling of Molecular Electronics June 13-17 2016 Donostia - San Sebastiagraven Spain Two communications Spin filtering in graphene junctions with Ti and Co adsorbates S Achilli E del Castillo F Cargnoni D Ceresoli R Soave MI Trioni Electron transport in a Fe-porphyringraphene junction E del Castillo F Cargnoni MI Trioni 33 Quantum Monte Carlo and the CASINO Program X July 23-30 2016 Vallico Sotto Italy Participation 34 1st Joint Congress of the French and Italian Photochemists and Photobiologists September 19-22 2016 Bari Italy Communication Degradation mechanism in FIrpic blue phosphorescent OLED emitter M Penconi M Cazzaniga F Cargnoni D Ceresoli A Bossi

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

talks posters communications [26]

10 Gordon Research Conference - Electron Distribution and Chemical Bonding August 30 - September 4 1998 Oxford United Kingdom Communication A Greens function for the density An exploration of its potential uses in gas and condensed phase systems RFW Bader F Cargnoni C Gatti 11 ECDM II - 2nd European Charge Density Meeting September 30 - October 2 1999 Sitges Spain Participation communication and poster Surface induced geometrical and electronic relaxations in crystalline silicon The case of H-covered and clean Si(111)(1X1)

surfaces F Cargnoni C Gatti D Narducci 12 CHEMBOND - Chemical Bonding State of the Art in Conceptual Quantum Chemistry June 1-4 2000 La Colle-sur-Loup France Participation communication and poster Direct space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2X1) surface F Cargnoni C Gatti 13 ECM 19 - XIXth European Crystallographic Meeting August 25-31 2000 Nancy France Communication and poster Electron density topological analysis of silicon surfaces The case of Si(100)(1X1)H and Si(100)(2X1)H F Cargnoni C Gatti Acta Crystallographica A 56 (2000) s402 14 Simposio di Chimica Teorica in Onore del Prof Roberto Moccia February 24 2001 Universitagrave La Sapienza Pisa Italy Participation 15 ECDM III - 3rd European Charge Density Meeting June 24-29 2003 Soslashnderborg Denmark Two communications Electron density study of KMnO4 and KClO4 R Bianchi F Cargnoni G Gervasio D Marabello Chemical information from the Source Function C Gatti F Cargnoni L Bertini 16 Sagamore XIV - Charge Spin and Momentum Densities August 13-18 2003 Broome Australia Communication Chemical information from the Source Function C Gatti F Cargnoni L Bertini 17 ICT 2003 - The 22nd International Conference on Thermoelectrics August 17-21 2003 La Grande Motte France Participation 18 Methods in Computational Material Science April 15-16 2004 San Francisco USA Talk and communication Studies of semiconductor surfaces point defects and thermoelectric materials by first-principles approaches F Cargnoni C Gatti L Bertini

talks posters communications [36]

19 228th American Chemical Society National Meeting August 22-26 2004 Philadelphia USA Communication Energetic solvation and spectroscopy of pure and atomic doped He clusters M Mella D Bressanini G Morosi F Cargnoni S Chiesa G Calderoni 20 343rd WE-Heraeus-Seminar on Helium Nanodroplets March 30 - April 1 2005 Bad Honnef Germany Communication Solvation and electronic excitation of atomic impurities in He clusters from a computational perspective D Bressanini G Calderoni F Cargnoni MC Colombo M Mella G Morosi 21 XX Congress of the International Union of Crystallography August 23-31 2005 Firenze Italy Participation two communications and a poster Beyond 2ρb Chemical bond analysis using the local form of the Source Function C Gatti L Bertini F Cargnoni Structure chemical bond and thermoelectric performance of Zn4Sb3 F Cargnoni L Bertini C Gatti 22 ECDM V - 5th European Charge Density Meeting June 6-11 2008 Gravedona Italy Participation as a member of the organizing committee 23 QFC2013 - International Conference on Quantum Fluid Clusters June 16-19 2013 Regensburg Germany Communication and poster Picosecond solvation dynamics of Ba+ cations in 4He nanodroplets A Leal D Mateo A Hernando M Barranco M Pi F Cargnoni M Mella M Drabbels 24 Graphene 2014 May 6-9 2014 Toulouse France Participation communication and poster Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 25 17th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 15-17 2015 Miramare Italy Two posters Transport properties of iron-porphyrin graphene junction E del Castillo S Achilli F Cargnoni S Casolo MI Trioni Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 26 Excitations in Realistic Materials Using YAMBO on Massively Parallel Architectures April 13-17 2015 CECAM-HQ-EPFL Lausanne Switzerland Poster Ab initio simulations of exciton polaron induced degradation in organic molecules for OLED devices M Cazzaniga F Cargnoni A Bossi D Ceresoli

talks posters communications [46]

27 Sagamore XVIII - Charge Spin and Momentum Densities June 7-12 2015 Santa Margherita di Pula Italy Participation as a member of the organizing committee communication and poster Spin asymmetric electronic structure of 3d transition metals on graphene E del Castillo F Cargnoni MI Trioni 28 ψk Conference September 6-10 2015 Donostia Spain Communication Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 29 Chemistry Materials amp Light October 21-23 2015 Bologna Italy Poster Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 30 Italian Photochemistry Meeting December 17-19 2015 Bologna Italy Communication and poster Optical and electro-optical characterizations of physical vapor deposited thin films for optoelectronic applications M Penconi E Selli S Perugini D Scagliusi M Cazzaniga F Cargnoni D Ceresoli A Bossi 31 International Symposium on Material Design amp 11th USPEX Workshop June 5-9 2016 Varenna Italy Communication and poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 32 TRMME - Towards Reality in Modeling of Molecular Electronics June 13-17 2016 Donostia - San Sebastiagraven Spain Two communications Spin filtering in graphene junctions with Ti and Co adsorbates S Achilli E del Castillo F Cargnoni D Ceresoli R Soave MI Trioni Electron transport in a Fe-porphyringraphene junction E del Castillo F Cargnoni MI Trioni 33 Quantum Monte Carlo and the CASINO Program X July 23-30 2016 Vallico Sotto Italy Participation 34 1st Joint Congress of the French and Italian Photochemists and Photobiologists September 19-22 2016 Bari Italy Communication Degradation mechanism in FIrpic blue phosphorescent OLED emitter M Penconi M Cazzaniga F Cargnoni D Ceresoli A Bossi

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

talks posters communications [36]

19 228th American Chemical Society National Meeting August 22-26 2004 Philadelphia USA Communication Energetic solvation and spectroscopy of pure and atomic doped He clusters M Mella D Bressanini G Morosi F Cargnoni S Chiesa G Calderoni 20 343rd WE-Heraeus-Seminar on Helium Nanodroplets March 30 - April 1 2005 Bad Honnef Germany Communication Solvation and electronic excitation of atomic impurities in He clusters from a computational perspective D Bressanini G Calderoni F Cargnoni MC Colombo M Mella G Morosi 21 XX Congress of the International Union of Crystallography August 23-31 2005 Firenze Italy Participation two communications and a poster Beyond 2ρb Chemical bond analysis using the local form of the Source Function C Gatti L Bertini F Cargnoni Structure chemical bond and thermoelectric performance of Zn4Sb3 F Cargnoni L Bertini C Gatti 22 ECDM V - 5th European Charge Density Meeting June 6-11 2008 Gravedona Italy Participation as a member of the organizing committee 23 QFC2013 - International Conference on Quantum Fluid Clusters June 16-19 2013 Regensburg Germany Communication and poster Picosecond solvation dynamics of Ba+ cations in 4He nanodroplets A Leal D Mateo A Hernando M Barranco M Pi F Cargnoni M Mella M Drabbels 24 Graphene 2014 May 6-9 2014 Toulouse France Participation communication and poster Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 25 17th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 15-17 2015 Miramare Italy Two posters Transport properties of iron-porphyrin graphene junction E del Castillo S Achilli F Cargnoni S Casolo MI Trioni Spin asymmetric band gap in graphene by Fe adsorption E del Castillo S Achilli F Cargnoni D Ceresoli GF Tantardini MI Trioni 26 Excitations in Realistic Materials Using YAMBO on Massively Parallel Architectures April 13-17 2015 CECAM-HQ-EPFL Lausanne Switzerland Poster Ab initio simulations of exciton polaron induced degradation in organic molecules for OLED devices M Cazzaniga F Cargnoni A Bossi D Ceresoli

talks posters communications [46]

27 Sagamore XVIII - Charge Spin and Momentum Densities June 7-12 2015 Santa Margherita di Pula Italy Participation as a member of the organizing committee communication and poster Spin asymmetric electronic structure of 3d transition metals on graphene E del Castillo F Cargnoni MI Trioni 28 ψk Conference September 6-10 2015 Donostia Spain Communication Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 29 Chemistry Materials amp Light October 21-23 2015 Bologna Italy Poster Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 30 Italian Photochemistry Meeting December 17-19 2015 Bologna Italy Communication and poster Optical and electro-optical characterizations of physical vapor deposited thin films for optoelectronic applications M Penconi E Selli S Perugini D Scagliusi M Cazzaniga F Cargnoni D Ceresoli A Bossi 31 International Symposium on Material Design amp 11th USPEX Workshop June 5-9 2016 Varenna Italy Communication and poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 32 TRMME - Towards Reality in Modeling of Molecular Electronics June 13-17 2016 Donostia - San Sebastiagraven Spain Two communications Spin filtering in graphene junctions with Ti and Co adsorbates S Achilli E del Castillo F Cargnoni D Ceresoli R Soave MI Trioni Electron transport in a Fe-porphyringraphene junction E del Castillo F Cargnoni MI Trioni 33 Quantum Monte Carlo and the CASINO Program X July 23-30 2016 Vallico Sotto Italy Participation 34 1st Joint Congress of the French and Italian Photochemists and Photobiologists September 19-22 2016 Bari Italy Communication Degradation mechanism in FIrpic blue phosphorescent OLED emitter M Penconi M Cazzaniga F Cargnoni D Ceresoli A Bossi

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

talks posters communications [46]

27 Sagamore XVIII - Charge Spin and Momentum Densities June 7-12 2015 Santa Margherita di Pula Italy Participation as a member of the organizing committee communication and poster Spin asymmetric electronic structure of 3d transition metals on graphene E del Castillo F Cargnoni MI Trioni 28 ψk Conference September 6-10 2015 Donostia Spain Communication Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 29 Chemistry Materials amp Light October 21-23 2015 Bologna Italy Poster Ab-initio molecular dynamics simulation of polaron- and exciton-OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 30 Italian Photochemistry Meeting December 17-19 2015 Bologna Italy Communication and poster Optical and electro-optical characterizations of physical vapor deposited thin films for optoelectronic applications M Penconi E Selli S Perugini D Scagliusi M Cazzaniga F Cargnoni D Ceresoli A Bossi 31 International Symposium on Material Design amp 11th USPEX Workshop June 5-9 2016 Varenna Italy Communication and poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 32 TRMME - Towards Reality in Modeling of Molecular Electronics June 13-17 2016 Donostia - San Sebastiagraven Spain Two communications Spin filtering in graphene junctions with Ti and Co adsorbates S Achilli E del Castillo F Cargnoni D Ceresoli R Soave MI Trioni Electron transport in a Fe-porphyringraphene junction E del Castillo F Cargnoni MI Trioni 33 Quantum Monte Carlo and the CASINO Program X July 23-30 2016 Vallico Sotto Italy Participation 34 1st Joint Congress of the French and Italian Photochemists and Photobiologists September 19-22 2016 Bari Italy Communication Degradation mechanism in FIrpic blue phosphorescent OLED emitter M Penconi M Cazzaniga F Cargnoni D Ceresoli A Bossi

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

talks posters communications [56]

35 Materialsit 2016 December 12-16 2016 Aci Castello Italy Communication Degradation mechanism in blue phosphorescent OLEDs based on FIrpic emitter evidences from combined theoretical and

experimental studies A Bossi M Penconi M Cazzaniga F Cargnoni D Ceresoli 36 18th International Workshop on Computational Physics and Materials Science Total Energy and Force Methods January 12-14 2017 Miramare Italy Poster Ab-initio molecular dyanmics simulations of polaron- and exciton-induced OLED degradation M Cazzaniga F Cargnoni A Bossi D Ceresoli 37 CECAM Workshop on Multiscale Modelling of Organic Semiconductors From Elementary Processes to Devices September 12-15 2017 Grenoble France Communication and poster Ab-initio simulations of exciplex formation (communication) M Cazzaniga F Cargnoni D Ceresoli Ab-initio molecular dynamics simulations of excitation-induced OLED degradation (poster) M Cazzaniga F Cargnoni A Bossi D Ceresoli 38 ψk CECAM Research Conference on Ab initio Spin-orbitronics September 25-29 2017 Montesilavno Italy Participation 3 communications and 3 posters Antiferromagnetic junctions The model case of Cr wires M Bragato M Cantoni S Achilli F Cargnoni D Ceresoli R Soave MI Trioni Electronic transport in a Fe-PorphyrinGraphene junction MI Trioni F Cargnoni S Achilli R Soave Spin-filerring in graphene junctions with Ti and Co adsorbates S Achilli F Cargnoni D Ceresoli R Soave MI Trioni 39 Conferenza di Dipartimento Dipartimento di Scienze Chimiche e Tecnologie Molecolari del Consiglio Nazionale delle Ricerche October 19-20 2017 Alghero Italy Communication and poster Reduction of energy waste improving the efficiency The case study of OLED degradation A Bossi D Ceresoli F Cargnoni C Baldoli A Orbelli M Penconi M Cazzaniga 40 SmartMatLab Workshop Dipartimento di Chimica Universitagrave degli Studi di Milano e CNR - Istituto di Scienze e Tecnologie

Molecolari November 15 2017 Milano Italy Participation and communication Chemistry amp OLEDs The journey of blue and nearIT emitters from the hood to the device A Bossi M Penconi M Cazzaniga S Kesarkar D Ceresoli F Cargnoni C Baldoli P Mussini 41 Optique2018 7egraveme congregraves de la Socieacuteteacute Franccedilaise dOptique July 3-6 2018 Toulouse France Communication Lheacutelium agrave 04 K peut-il induire une relaxation eacutelectronique Cas de Rb et de Ba+ sur nanogouttes dheacutelium superfluides P Vindel Zandbergen F Coppens J van Vangerow M Barranco F Cargnoni M Drabbels M Pi F Stienkemeier M Mudrich N

Halberstadt

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

talks posters communications [66]

42 23rd ETSF Workshop on Electronic Excitations September 10-14 2018 Milan Italy 2 posters Ab-initio molecular dynamics simulations of excitation-induced OLED degradation M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli Ab-initio Many Body Perturbation Theory approaches for the calculation of electronic properties of cyclometalled Ir(III)

complexes M Cazzaniga M Penconi F Cargnoni A Bossi D Ceresoli 43 DSCTM 2018 ndash Conferenza di Dipartimento del Consiglio Nazionale delle Ricerche September 24-26 2018 Assisi Italy Comunicazione e poster Exploiting quantum phenomena to design electron transport in nanojunctions (oral communication MIT) MI Trioni F Cargnoni D Ceresoli R Soave Ab initio study of the insulating power of defective magnesium oxide ultrathin films in AgMgOAg tunnel junctions (poster) F Cargnoni D Ceresoli R Soave MI Trioni Atoms and Molecules On Solid Surfacef ndash A one-day conference as a tribute to Gian Paolo Brivio for his 70th birthday November 23 2018 Milano Italy Partecipazione

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

grants from national projects [12]

1 Project Materiali Speciali per Tecnologie Avanzate (MSTA-II) sottoprogetto 4 tematica 43 Title Modelli e metodi per lo studio della struttura geometrica e di legame di difetti di silicio e di strati sottili di silicio clean

o chemiadsorbiti Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Consiglio Nazionale delle Ricerche

Grant 334000000 LIT Period 1998-2001 2 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Francesco Gianturco Universitagrave degli Studi di Roma La Sapienza Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2004-2005 Reference PRIN 2004 Protocol 2004034838 3 Project Meccanica Quantistica Molecolare Metodi di Calcolo ed Analisi di Nuovi Fenomeni Title Modelli Teorici e Strumenti di Calcolo per lo Studio di Proprietagrave e Processi Chimici a Livello Molecolare Contractor Prof Gianfranco Tantardini Universitagrave degli Studi di Milano Italy Funding Agency

Ministero dellUniversitagrave e della Ricerca Scientifica

Period 2006-2007 Reference PRIN 2006 Protocol 2006030944 4 Project IscraC Title CEPERO Subject Simulation of the catalitic epoxidation of alkenes using Msilica peroxydes (M=Ti Nb W) Contractor Dr Fausto Cargnoni Agency CINECA Period May 2014 - February 2015 Grant 50000 CPU hours on GALILEO 5 Project Lisa Title QUASOLED Subject Determination of the energetics of charge transfer exciplexes between organic molecules relevant for OLED

applications Contractor Dr Fausto Cargnoni Agency CINECA Period December 2016 - December 2017 Grant 500000 CPU hours on MARCONI 6 Project IscraC Title DETUNJU Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 25000 CPU hours on MARCONI

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

grants from national projects [22]

7 Project IscraC Title COEFPD Subject Determination of the current flowing through an AgMgOAg tunnel junction Contractor Dr Fausto Cargnoni Agency CINECA Period February 2018 - November 2018 Grant 50000 CPU hours on MARCONI

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

grants from international projects

1 Project Compatible and Sustainable Growth V program Title Nano-Engineering of High Performance Thermoelectrics (NANOTHERMEL) Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

European Commission

Grant 61432 euros (to the CNR-ISTM unit) Period 2001-2003 Reference Contract G5RD-CT-2000-00292 2 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1000000 DKK (to the CNR-ISTM unit) Period 2010-2014 3 Project Samsung 2014 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2014-2015 Reference Protocol ISTM-CNR 0000199 20042016 4 Contractor Dr Carlo Gatti Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Center for Materials Crystallography Aarhus Denmark

Grant 1750000 DKK (to the CNR-ISTM unit) Period 2015-2019 5 Project Samsung 2015 GRO Program Title Exciton- and Polaron-Induced OLED Degradation by Combined Ab-Initio Molecular Dynamics and Experiments Contractor Dr Davide Ceresoli Consiglio Nazionale delle Ricerche Istituto di Scienze e Tecnologie Molecolari Milano Italy Funding Agency

Samsung Advanced Institute of Technology

Grant 100000 USD Period 2015-2016 Reference Protocol ISTM-CNR 0000199 20042016

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

teaching academic activity

1 Role Member of the examination board for the class Physical Chemistry (Dr Dario Narducci) of the master course

Biological Sciences Institution Universitagrave degli Studi di Milano Italy Year 19961997 2 Role Assistant to the class Laboratory of Physical Chemistry (Prof Elena Selli) of the master course Chemistry Institution Universitagrave degli Studi di Milano Italy Year 20002001 Reference Protocol 42001 CHIM Consiglio di Corso di Laurea in Chimica

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy

public outreach activity

1 Lecture at junior high school G Mompiani Brescia Italy Il mondo microscopico capire senza vedere March 20 2017 Brescia Italy