Contents FRONTIERS ARTICLE 1–11 Free nanoparticles studied by soft X-rays E. Antonsson, H. Bresch, R. Lewinski, B. Wassermann, T. Leisner, C. Graf, B. Langer, E. Rɒhl Research Highlights " Studies on isolated nanoparticles by soft X-rays. " Electronic structure and surface functionalization of nanoparticles. " Determination of particle shape and geometric structure of nanoparticles. " Photoionization of isolated nanoparticles. GASEOUS MOLECULES 12–17 Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms E. Buendȷa, F.J. GƁlvez, P. Maldonado, A. Sarsa 3 4 5 6 7 8 10 18 20 22 24 26 28 30 32 Exp POEP mPOEP DMC VMC Z IP(eV) -5 -4 -3 -2 -1 0 2 18 20 22 24 26 28 30 32 Exp DMC POEP mPOEP VMC Z EA(eV) 18–25 Accurate theoretical predictions for carbonyl diazide molecules: A coupled-cluster study of the potential energy surface and thermochemical properties Brian Napolion, John D. Watts, Ming-Ju Huang, Frederick M. McFarland, Eric E. McClendon, Wilbur L. Walters, Quinton L. Williams Elsevier B.V. doi:10.1016/S0009-2614(13)00149-8 Volume 559, iii–viii Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett
Transcript
Contents
FRONTIERS ARTICLE
1–11
Free nanoparticles studied by soft X-rays
E. Antonsson, H. Bresch, R. Lewinski, B. Wassermann, T. Leisner,C. Graf, B. Langer, E. R�hl
Research Highlights " Studies on isolated nanoparticles by soft X-rays. " Electronicstructure and surface functionalization of nanoparticles. " Determination of particle shapeand geometric structure of nanoparticles. " Photoionization of isolated nanoparticles.
GASEOUS MOLECULES
12–17
Quantum Monte Carlo ionization potential and electron affinityfor transition metal atoms
E. Buend�a, F.J. G�lvez, P. Maldonado, A. Sarsa
3
4
5
6
7
8
10
18 20 22 24 26 28 30 32
Exp
POEP
mPOEP
DMCVMC
Z
IP(eV)
-5
-4
-3
-2
-1
0
2
18 20 22 24 26 28 30 32
Exp
DMC
POEP
mPOEP
VMC
Z
EA(eV)
18–25
Accurate theoretical predictions for carbonyl diazide molecules:A coupled-cluster study of the potential energy surface andthermochemical properties
Brian Napolion, John D. Watts, Ming-Ju Huang,Frederick M. McFarland, Eric E. McClendon,Wilbur L. Walters, Quinton L. Williams
Elsevier B.V.doi:10.1016/S0009-2614(13)00149-8
Volume 559, iii–viii
Contents lists available at ScienceDirect
Chemical Physics Letters
journal homepage: www.elsevier .com/locate /cplet t
CONDENSED PHASES
26–29
Monitoring LED-induced carotenoid increase in grapes byTransmission Resonance Raman spectroscopy
Alicia G. Gonz�lvez, Nerea L. Mart�nez, Helmut H. Telle,�ngel Gonz�lez UreÇa
Research Highlights " A novel application of Transmission Resonance Raman spectroscopyis reported. " The optical method is simple, noninvasive and can be used on line. " Weshow how irradiation with low-power UV-LED photons increases the fruit quality. " Methodapplication to grapes shows a six-fold carotenoid content increase.
30–34
Water assisted reaction mechanism of OH� with CCl4 in aqueoussolution – Hybrid quantum mechanical and molecular mechanicsinvestigation
Jie Chen, Hongyun Yin, Dunyou Wang, Marat Valiev
35–40
Electronic states of the fluorophore 9,10-bis(phenylethynyl)anthracene (BPEA). A synchrotron radiationlinear dichroism investigation
Peter W. Thulstrup, Nykola C. Jones, Søren V. Hoffmann,Jens Spanget-Larsen
Research Highlights " UV–Vis linear dichroism of BPEA aligned in stretched polyethylene." Observation and assignment of several previously unobserved electronic transitions." Revised polarization analysis of the visible absorption band. " Extended far-UV LDabsorption study facilitated by synchrotron radiation. " Prediction and comparison of BPEAexcited state properties by LCOAO and TD-DFT.
41–45
Two coordination modes around the Cu(II) cations in complexeswith benzo[b]furancarboxylic acids
Aleksandra Drzewiecka, Anna E. Koziol, Marcin T. Klepka,Anna Wolska, Sonia B. Jimenez-Pulido, Tadeusz Lis,Kinga Ostrowska, Marta Struga
Research Highlights " Cu(II) complexes with three benzo[b]furancarboxylic acids arestructurally investigated. " Metal–ligand interactions are studied by X-ray absorptionspectroscopy. " Depending on the ligand, mononuclear and dinuclear Cu(II) complexes havebeen obtained. " X-ray crystal structure analysis of dinuclear complex has been performed." For one of the complexes different coordination modes exist in crystal and powder form.
iv Contents
46–49
Ab initio prediction of the first and second pressure derivatives ofisothermal bulk modulus for the high-pressure rocksalt phase ofZnO
X.W. Sun, T. Song, Z.J. Liu, W.L. Quan, J.H. Tian, P. Guo
Research Highlights " The bulk moduli KT and Ks of rocksalt ZnO have been investigatedusing ab initio method. " The quasi-harmonic Debye model is applied to take into accountthe thermal effect. " Particular attention is paid to the predictions of the KT, K 0T , and K 00T ofrocksalt ZnO.
250
650
1050
5
10
15
0 40 80 120 160 200 240-4.0
-2.5
-1.0
0.5
K T (G
Pa)
K T'
0 K 500 K 1000 K 1500 K 2000 K
K T''
Pressure (GPa)
NANOSTRUCTURES AND MATERIALS
50–55
Monitoring of Mn ion ejection from CdSe host lattice
Ruosheng Zeng, Rongan Shen
Wavelength (nm)
Ejection process of Mn ions from CdSe latticeEjection process of Mn ions from CdSe lattice
Abs
orba
nce
(a.u
.)
400 500 600 700
PL Intensity (a.u.)
15 S
1 min
2 min
12 min
30 min
Ejection process of Mn ions from CdSe lattice
56–60
A facile template-free chemical synthesis of poly(thionine)nanowires
Narayan Chandra Deb Nath, Subrata Sarker,Md. Mahbubur Rahman, Ho Joon Lee, Young Jun Kim,Jae-Joon Lee
Research Highlights " A simple and template-free chemical synthesis of poly(thionine)nanowires (PTHNWs). " PTHNWs are formed by the successive oxidation of monomer oroligomeric units. " They are formed through secondary amino-bridging and contain freeamine groups. " It’s electrochemical activity implies a promising applications in biosensors.
61–66
Crystal structures of XnB12H12 (X = Li, K, Ca) and hydrogenstorage property of Na–(Li, K, Ca)–B–H system from first principlescalculation
Guo YaJuan, Jia JianFeng, Wang XiaoHua, Ren Ying,Wu HaiShun
Contents v
67–70
Valence band of poly(sodium 4-styrenesulfonate) intercalatedgraphite oxide composites
Cheol-Soo Yang, Yong Han, Yifan Ye, Haibin Pan, Jeong-O Lee,Junfa Zhu, Hae Kyung Jeong
71–75
Continuum emission in Nd3+/Yb3+ co-doped Ca12Al14O33
phosphor: Charge transfer state luminescence versus inducedoptical heating
R.K. Verma, S.B. Rai
Research Highlights " Broad continuum emission through charge transfer state. " Broadcontinuum emission through induced heating. " Cool and warm white light emissions." Optical switching behavior due to laser induced heating.
76–81
Rapid reduction of self-assembled monolayers of a disulfideterminated para-nitrophenyl alkyl ester on roughened Ausurfaces during XPS measurements
O. Ivashenko, J.T. van Herpt, B.L. Feringa, W.R. Browne, P. Rudolf
Research Highlights " Nitroaromatic SAMs undergo fast reduction to amines on roughenedAu beads. " Reaction is promoted by secondary electrons from the substrate and H+." Higher rate of reduction is directly related to photoelectron emission efficiency." Roughened Au coated slide is the optimal substrate to measure both XPS and SERS.
82–87
I–V Curves of graphene nanoribbons under uniaxial compressiveand tensile strain
Guo-xun Wu, Zhen-qing Wang, Yu-hang Jing, Chao-ying Wang
Research Highlights " We model buckling and elongate GNR systems and discuss themechanic characteristics. " We discuss the different strain effect on the transport propertiesof GNRs with different chirality and width. " The strain effect on the transport properties isperiodically and changed by the GNR width of 3. " The compressive strain effect has littlerelationship with the electronic structure of C atoms. " The tensile strain effect is differentwith the GNR width and is related with the change of C atom electronic structures.
vi Contents
BIOMOLECULES
88–93
Quantum biochemistry study of the T3-785 tropocollagentriple-helical structure
Research Highlights " Quantum mechanics computation methods to survey the structure ofthe collagen-like peptide T3-785. " Density functional theory within the local densityapproximation (LDA). " Energy profile for each amino acid residue–monomer interaction inthe collagen-like peptide T3-785. " Binding site, interaction energy and residues domain(BIRD) spectra for the collagen-like peptide T3-785.
94–98
Free-energy analysis of lysozyme–triNAG binding modes with all-atom molecular dynamics simulation combined with the solutiontheory in the energy representation
Research Highlights " Binding free energy calculation method for protein-ligand complex isproposed. " Calculation is conducted with the solution theory in the energy representation." Four distinct lysozyme–triNAG binding modes are examined. " Crystal binding mode isidentified as the lowest binding energy mode. " We conclude that the method can be usedto distinguish more plausible binding mode.
99–106
Langmuir films containing ibuprofen and phospholipids
Vanan�lia P.N. Geraldo, Felippe J. Pavinatto, Thatyane M. Nobre,Luciano Caseli, Osvaldo N. Oliveira Jr.
Research Highlights " The interaction between ibuprofen and model membrane systemswas investigated. " According to surface pressure isotherms, ibuprofen penetrated into themonolayer. " Ibuprofen physiological action more likely with zwitterionic regions of themembrane. " BAM experiments showed modification in monolayer morphology with thedrug.
20 40 60 80 100 120 1400
10
20
30
40
50
60
70
80
DPPC DPPC/Ibuprofen 1% 2% 3% 4% 5%
Surfa
ce P
oten
tial (
mN
m-1)
Mean Molecular Area (Å2)
CH3
CH3
OH
O
CH3
CH3
CH3
OH
O
CH3
CH3
CH3
OH
O
CH3
CH3
CH3
OH
O
CH3
20
107–111
Non-ideal mixing of dimyristoylphosphatidylcholine with itspartially fluorinated analogue in hydrated bilayers
Research Highlights " The calorimetric data were analyzed by using a fitting procedurebased on the regular solution theory. " The phase diagram of DMPC/diF4H10-PC mixtures isa eutectic type with a miscibility gap. " The non-ideality parameters are relatively largevalues. " A phase separation occurs in the miscibility gap.
Contents vii
NEW EXPERIMENTAL OR THEORETICAL METHODS
112–116
Electric field gradients of transition metal complexes: Basis setuncontraction and scalar relativistic effects
Ragnar Bjornsson, Michael B�hl
Research Highlights " A reliable DFT protocol is validated for EFGs of 3d transition metalcomplexes. " Large uncontracted basis sets are necessary on the metal, but a nonrelativistictreatment is sufficient. " Because smaller basis sets can be employed on the ligand atoms,the protocol can be applied to larger complexes.
117–122
Effect of multiplicative noise on the self-induced aggregationkinetics of Brownian particles
Monoj Kumar Sen, Somrita Ray, Alendu Baura,Bidhan Chandra Bag
Research Highlights " Aggregation kinetics is different for (a) additive and (b) multiplicativenoise driven cases. " Two turning points appear in the variation of structure factor withnoise strength for case (b). " A maximum appears in the variation of structure factor (SF)with noise strength for case (a). " SF passes through a maximum with increase of noisecorrelation time in case of (b). " SF increases monotonically as a function of noisecorrelation time in case of (a).
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