Contents EDITOR'S CHOICE 133–136 Correcting density functionals for dispersion interactions using pseudopotentials Ozan Karalti, Xiaoge Su, Wissam A. Al-Saidi, Kenneth D. Jordan Research highlights We report a multiple-channel version of the DCACP method. DCACP2 method is tested on the S22X5 test set and on isomers of the water hexamer. DCACP2 improves the mean absolute errors in all of the test sets compared to DCACP. It provides better description of interaction energies at longer distances. 233–236 Three-dimensional laser-scanning confocal reflecting microscope for multicolor single-molecule imaging at 1.5 K Minako Maruo, Hironori Inagawa, Yasuharu Toratani, Toru Kondo, Michio Matsushita, Satoru Fujiyoshi Research highlights 3D laser-scanning confocal single-molecule fluorescence microscope was built. Single-component objective of reflecting design enabled multi-color imaging at 1.5 K. Size of the image of single quantum dots was <1.2 times of the diffraction limit. 3D co-localization precision was 3 nm in x, y and 18 nm in z directions. GASEOUS MOLECULES 1–4 Geometry versus topology: Combined AIM, ELI-D, and ASF analysis of weak intramolecular interactions Stefan Mebs, Maren Annika Chilleck Research highlights A relation between C–HH angles and HH topology in AIM and ELI-D is observed. Inter-ligand AIM and ELI-D saddle points are located exactly on the ASF surfaces. Electrostatic complementarity is found between two ligands in one molecular complex. Elsevier B.V. doi:10.1016/S0009-2614(13)01523-6 Volume 591, iii–xix Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett
Transcript
Contents
EDITOR'S CHOICE
133–136
Correcting density functionals for dispersion interactions usingpseudopotentials
Ozan Karalti, Xiaoge Su, Wissam A. Al-Saidi, Kenneth D. Jordan
Research highlights �We report a multiple-channel version of the DCACP method. � DCACP2method is tested on the S22X5 test set and on isomers of the water hexamer. � DCACP2improves the mean absolute errors in all of the test sets compared to DCACP. � It providesbetter description of interaction energies at longer distances.
233–236
Three-dimensional laser-scanning confocal reflecting microscopefor multicolor single-molecule imaging at 1.5 K
Research highlights � 3D laser-scanning confocal single-molecule fluorescence microscopewas built. � Single-component objective of reflecting design enabled multi-color imaging at1.5 K. � Size of the image of single quantum dots was <1.2 times of the diffraction limit. � 3Dco-localization precision was 3 nm in x, y and 18 nm in z directions.
GASEOUS MOLECULES
1–4
Geometry versus topology: Combined AIM, ELI-D, and ASFanalysis of weak intramolecular interactions
Stefan Mebs, Maren Annika Chilleck
Research highlights � A relation between C–H� � �H angles and H� � �H topology in AIM andELI-D is observed. � Inter-ligand AIM and ELI-D saddle points are located exactly on the ASFsurfaces. � Electrostatic complementarity is found between two ligands in one molecularcomplex.
Elsevier B.V.doi:10.1016/S0009-2614(13)01523-6
Volume 591, iii–xix
Contents lists available at ScienceDirect
Chemical Physics Letters
journal homepage: www.elsevier .com/locate /cplet t
25–28
Ab initio study on electronically excited states of lithiumisocyanide, LiNC
Hisato Yasumatsu, Gwang-Hi Jeung
Research highlights � Ab initio calculations of LiNC are reported. � The electronic states aredescribed with ion-pair and covalent states. � The ion-pair states are given by Coulombattractive interaction. � The covalent states are almost repulsive. � They avoid-cross eachother to form adiabatic potential energy surfaces.
Li+ ····(CN−)*
Li(2p2a ···CN(X)
Li+ ···CN−
Li(2s2S) ···CN(X)
NC− Li+
Li+
CN Li
+
+
CN−
29–31
Stacking interactions of nickel bis(dithiolene) with benzene
Jia Zhou
Research highlights � Stacking interactions of nickel bis(dithiolene) and benzene are studiedby DFT. � The stacking interaction energy is found to be very high. � Two differentorientations of benzene molecule towards nickel bis(dithiolene) have been found. � Thesetwo orientations could change from one to the other when benzene moving along the nickelbis(dithiolene).
43–46
Jet-cooled laser-induced dispersed fluorescence spectroscopy ofNiC: Observation of low-lying X = 0+ state
Research highlights � A new low-lying X = 0+ state observed at Te = 5178 (6) cm�1. � Basedon ab initio calculations the state is plausibly assigned as a 0+ spin–orbit component of thefirst excited 3P state. � Harmonic and anharmonic wavenumbers for ground X1Rþ and a3Pstates determined. � RKR potential energy curves constructed.
1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.10
2000
4000
6000
8000
a3Π 0+
Ener
gy (c
m-1)
Internuclear distance (Å)
X1Σ+
64–68
Rotational profiles of vibrational bands recorded at theB31(53P1) X10+(51S0) transition in CdAr complex
T. Urbanczyk, J. Koperski
Research highlights � Systematic characterization of B31-state interatomic potential in CdAr.� Rotational profiles of (t0 ,t00 = 0) bands of B31 X10+ transition in CdAr. � Rotational andvibrational characteristics determined for the B31 state in CdAr. � B31-state potential in CdArdetermined below the dissociation limit. � Comparison between experimental and ab initioB31-state interatomic potentials in CdAr.
iv Contents
99–102
Trends in organic hydroperoxide photodissociation andabsorption cross sections between 266 and 377 nm
Shizuka Hsieh, Rumbidzai Vushe, Yamin T. Tun, Julie L. Vallejo
Research highlights � OH radicals detected from organic hydroperoxide photolysis at 266,291, 331, 362, and 377 nm. � Translational energy release higher for ethyl versus tert-butylhydroperoxide. � More rotation in OH from tert-butyl versus ethyl hydroperoxide at 266,291, 331 nm. � Absorption cross sections may reflect torsion promoting long-wavelengthabsorption.
103–108
Direct dynamics investigation of the reactionS(3P) + CH4 ? CH3 + SH(2P)
Tiago Vinicius Alves, Marcel Martins Alves, Orlando Roberto-Neto,Fernando R. Ornellas
Research highlights � Thermochemical and kinetics parameters for the H abstraction reactionS(3P) + CH4 ? CH3 + SH(2P). � CCSD(T) and DFT geometries, energies, and vibrationalfrequencies of the stationary states. � Reactional paths of the S(3P) + CH4 reaction calculatedwith M05/MG3S method. � Thermal rate constants (200–2000 K) using VTST/MT theory.
113–118
Could the lithium bond be classified as the r-hole bond? – QTAIMand NBO analysis
Paweł Lipkowski, Sławomir J. Grabowski
Research highlights � The unique properties of the lithium bond are analyzed. � Li-bond iscompared with other noncovalent bonds. � The hybrid variational–perturbational approachis applied to deepen the nature of Li-bond. � It is explained if Li-bond is classified as ther-hole bond.
130–132
Spatially separated polar samples of the cis and trans conformersof 3-fluorophenol
Thomas Kierspel, Daniel A. Horke, Yuan-Pin Chang,Jochen K�pper
Research highlights � Generation of very cold (1 K) molecular beams of 3-fluorophenol.� Dispersion of molecules according to dipole moments using the electrostatic deflector.� Pure beams of the cis (>90%) and trans (>95%) conformer of 3-fluorophenol. � Generation ofvery polar lowest-energy-rotational-states samples for all conformers.
trans-3-FP cis-3-FP
Contents v
156–160
Theoretical tuning of the firefly bioluminescence spectra by themodification of oxyluciferin
Yuan-Yuan Cheng, Jia Zhu, Ya-Jun Liu
Research highlights � Three density functionals were employed to predict the efficientlyfirefly luminescent analogs. � The reliable functionals for calculating the firefly luminescentanalogs were suggested. � Theoretically designed new efficient firefly oxyluciferin analogs.
216–219
Interactions between freons and aromatic molecules: Therotational spectrum of pyridine–difluoromethane
Montserrat Vallejo-L�pez, Lorenzo Spada, Qian Gou,Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Research highlights � Assignment of the rotational spectrum of the most stable conformer.� A bifurcated CH2���N and a CH���F weak hydrogen bonds link together the two molecules.� The dissociation energy has been estimated by centrifugal distortion parameters.
282–286
Kinetics of low energy electron attachment to some fluorinatedalcohols in the gas phase
K. Wnorowski, J. Wnorowska, J. Kopyra, B. Michalczuk, I. Szamrej,W. Barszczewska
Research highlights � The rate coefficients for electron capture by fluoroalcohols have beencompleted. � The activation energies for electron capture by fluoroalcohols were determined.� The linear relation between k and Ea for fluoroalcohols was demonstrated.
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.710-19
10-17
10-15
10-13
10-11
10-9
10-7
10-5
10-3
k (c
m3 s-1
)
Ea (eV)
292–295
An estimation of the contribution of Pg electronic states tomagnetic shielding asymmetry in HD
Nikolai S. Golubev, Dmitry N. Shchepkin
Research highlights � The contribution of Pg states to magnetic shielding asymmetry in HD isestimated. � The origin of the effect consists in H/D difference in ‘‘geometric sizes’’ oforbitals. � The use of finite nuclear mass corrected atomic orbitals is proposed.
vi Contents
301–305
Conformers of dimers of carboxylic acids in the gas phase:A rotational study of difluoroacetic acid–formic acid
Qian Gou, Gang Feng, Luca Evangelisti, Walther Caminati
Research highlights � Two conformers identified by pulsed jet FTMW spectroscopy.� Changes of the distance between the two subunits upon OH ? OD deuteration (Ubbelohdeeffect). � Potential energy function for the internal rotation of the ACHF2 terminal group.
CONDENSED PHASES
10–15
Enhanced optical, dielectric and piezoelectric behavior in dyedoped zinc tris-thiourea sulphate (ZTS) single crystals
Research highlights � Pure and amaranth dye doped ZTS crystals were grown by solutiontechnique. � Morphological alterations showing a particular coloring pattern in doped ZTS.� Remarkable increase in the intensity and sharpness of violet–blue fluorescence. � Increasein the value of dielectric constant for dye doped crystals. � Enhanced value of piezoelectriccoefficient d33 for dye doped ZTS.
16–20
Insights into structural stability and Li superionic conductivity ofLi10GeP2S12 from first-principles calculations
C.H. Hu, Z.Q. Wang, Z.Y. Sun, C.Y. Ouyang
Research highlights �We verified the importance of Van Der Waals (VDW) interaction for theLGPS. �We studied the screening effect of Li+ on the Coulomb repulsion among S2�. � The Lidistribution in the most energetically favored LGPS was then determined. � The Li diffusionbarriers in the most favored LGPS were studied upon NEB method. � LGPS in the most favoredconfiguration is a 3D rather than 1D superionic conductor.
21–24
Vanadium doping of LiMnPO4: Vibrational spectroscopy andfirst-principle studies
D. Kellerman, N. Medvedeva, N. Mukhina, A. Semenova,I. Baklanova, L. Perelyaeva, V. Gorshkov
Research highlights � LiMnPO4 doped with 10% of vanadium was prepared. � Extra bands inRaman and IR spectra reflect the (VO4)3� vibrations. � Ab initio calculations show that V ? Psubstitution is energetically preferable.
Contents vii
32–36
On the possibility of using XANES to investigate bromide-basedionic liquids
Andrea Zitolo, Valentina Migliorati, Giuliana Aquilanti,Paola D'Angelo
Research highlights � XANES spectra of Ionic Liquids have been collected and analysed.� Small local structural changes are detectable by XANES. � A quantitative analysis of XANESis possible also for halide ions.
47–51
Vibronic structure of picene electronic transitions
Alice Verdelli, Alberto Girlando
Research highlights � Picene absorption and emission spectra in solution are measured andreanalyzed. � Semiempirical INDO/S calculation guides interpretation of vibronic structure.� Assignative problems and the need of analysis beyond Frank–Condon are evidenced.
109–112
Phosphorescence from the T2(n, p*) state observed for4-hyroxybenzaldehyde in a p-dichlorobenzene matrix
Takao Itoh
Research highlights � T2 phosphorescence of 4-hyroxybenzaldehyde was observed in a1,4-dichlorobenzene matrix. � Quantitative analysis of the temperature dependence of theemission and lifetime was carried out. � Energies and rate constants that characterize theexcited-state dynamical behavior were extracted. � Successive occurrence of the T1 and T2
phosphorescence is caused by the thermal population of T1.
142–148
Protonation-induced modulation of one- and two-photonabsorption properties for quadripolar dyes
Hong-Juan Ding, Jie Sun, Yu-Jin Zhang, Chuan-Kui Wang
Research highlights � A numerical method is suggested to deal with (de)protonation effectson optical properties. � Optical properties show obvious changes upon passing from neutralto doubly (de)protonated state. � The numerical results are consistent with the experimentalobservations.
viii Contents
185–188
Potential enhancement of superconductivity in MgB2 nanosheets:First-principles calculations
Bingyun Ao, Zhengjun Zhang, Tao Tang, Yiping Zhao
Research highlights � Enhancement of superconductivity in 2D MgB4 nanosheets isreproduced. � Localization of surface electronic-state can be viewed as the origin of theenhancement. � Surface electronic-states depend on the surface terminations.
0 1 2 3 4 5 6 7 8 9 10 11 12 130.6
0.7
0.8
0.9
1.0
1.1
1.2
N (E
F)
Number of MgB2 bilayer
Mg-B...Mg-B B-Mg...B Mg-B...Mg
Bulk value
189–192
Photocatalyst AgInS2 for active overall water-splitting: Afirst-principles study
Dan Huang, Clas Persson
Research highlights � Both chalcopyrite and orthorhombic AgInS2 straddle the water redoxpotentials. � Ga-doping of AgInS2 shifts the conduction band minimum upwards. � Cu-dopingof AgInS2 shifts the valence band maximum upwards. � (Ag,Cu)(In,Ga)S2 can adjust the bandedge positions and the band gap energy. � There is a type-II band offset between(Ag,Cu)(In,Ga)S2 and AgInS2.
212–215
The saturation pressure for different objects in reduced variablesand the justification of some empirical relations set from the vander Waals equation
E.M. Apfelbaum, V.S. Vorob'ev
Research highlights �We analyze the saturation pressure (SP) behavior in reduced variables.� Zeno-line parameters are used as reducing values. � A global 3D picture is constructed forSP dependence on the temperature and density. � The Timmermans relation is shown to bethe consequence of the van der Waals equation. � The same is shown partly for the Riedelequation.
237–242
Bridge function of the repulsive Weeks–Chandler–Andersen(WCA) fluid
Daniel Tomazic, Franziska Hoffgaard, Stefan M. Kast
Research highlights � We report bridge function data for a repulsive WCA liquid. � Real andreciprocal space inversions of the Ornstein–Zernike equation are tested. � Data close to zerodistance are obtained by MD simulations of PMF. � The bridge dependence on a renormalizedindirect correlation function is studied.
Contents ix
306–311
Local viscosity change in water near a solid–liquid interface andits extraction by means of molecular rotational diffusion – Amolecular dynamics study
Research highlights � The advantage of rotational diffusion coefficient obtainable in shorttimescale. � Water bulk viscosity is equivalently calculated using rotational diffusion (RD).� Calculating nanoscale viscosity distribution is possible by using RD and density.
Local viscosity distribution of water between solid walls evaluated by pressure tensor and rotational diffusion coefficient Dr with density ρ.
viscosity, μac (Pa.s)
dist
ance
from
solid
wal
l (nm
)
—3[×10 ]0.4 0.6 0.82
1
0μac
ρ / Dr
317–322
Ion effects on the structure of water studied by terahertztime-domain spectroscopy
Research highlights � We have applied THz time-domain spectroscopy to aqueous ionicsolutions. � The dielectric relaxation spectra have been measured in 0.2–1.8 THz.� Ion-induced deceleration effect of water within the hydration shell was observed.� Ion-induced long-range structure breaking effect was also confirmed in the spectra.
NANOSTRUCTURES AND MATERIALS
37–42
Local enhancement effect in the photoluminescence intensityof Si quantum dots: Single Medusa-type particles investigated byin situ microscope spectrometer
Hironori Tamamitsu, Ken-ichi Saitow
Research highlights � Enhancement effect in local region elucidated by in situ microscopespectrometer. � Enhancement effect carefully evaluated by volume and background.� Enhancement volume estimated from FDTD calculation. � Enhancement mechanisminvestigated by kex & kem wavelengths and scattering spectrum. � Special enhancementsubstrate prepared by supercritical fluid.
78–81
Synthesis of graphene from dry ice in flames and its application insupercapacitors
Juan Zhang, Tian Tian, Youhu Chen, Yufang Niu, Jie Tang,Lu-Chang Qin
Research highlights � Graphene is synthesized in Mg and Ca metal flames. � Grapheneenhances electric conduction in activated carbon (AC) electrode. � High specific capacitanceof 220 F/g is obtained in graphene/AC supercapacitor.
MgO GRAPHENE
x Contents
88–92
Geometrical effects on resonance energy transfer betweenorthogonally-oriented chromophores, mediated by a nearbypolarisable molecule
Jack S. Ford, David L. Andrews
Research highlights � In certain configurations, resonance energy transfer (RET) is normallyforbidden. � For these ‘forbidden’ geometries RET occurs by coupling neighbouringchromophores. � There is an intricate dependence on the ancillary group positioning andorientation. � Such effects offer control over RET, assisting the design of energy transfersystems.
93–98
Observations on nonlinear optical properties of ZnS nanosheet,ZnS–ZnO composite nanosheet and porous ZnO nanostructuresdispersed in aqueous medium
Arup Kanti Kole, Pathik Kumbhakar, Udit Chatterjee
Research highlights � Nonlinear-optical (NLO) properties of different ZnS/ZnO nanostructuresare reported. � Z-scan technique has been employed to study the NLO properties at 532 nm.� Two-photon absorption and nonlinear refraction coefficients are determined analytically.� The presence of defect states played important role in enhancing NLO properties.� The synthesized materials might find applications in optical limiting devices.
-3 -2 -1 0 1 2 30.5
0.6
0.7
0.8
0.9
1.0
2.41GW/cm2
1.08GW/cm2
0.80GW/cm2
Nor
mal
ised
tran
smitt
ance
Z (cm)
ZnS-ZnO Nanosheet
119–125
Relationship between room temperature phosphorescence anddeuteration position in a purely aromatic compound
S. Hirata, K. Totani, T. Watanabe, H. Kaji, M. Vacha
Research highlights � We investigate influence of deuteration position to phosphorescencecharacteristics. � Deuteration at the lowest unoccupied molecular orbital (LUMO) enhancedtriplet yield. � Deuteration at LUMO reduces the radiative and nonradiative rate of tripletexcitons. � These result in large phosphorescence quantum yield and lifetime at roomtemperature.
126–129
Facile synthesis and shape control of bismuth nanoflowersinduced by surfactants
Yunrong Dai, Yonghui Song
Research highlights � Bi nanoflower is reductively synthesized with Pluronic P123 in aqueoussolution. � Pluronic P123 acts as the reductant/shape-directing bifunctional agent. � Thesynthesis mechanism is ascribed to the self-assembly of surfactant micelles.
Contents xi
149–155
A preliminary investigation on reinforced double layer Nafionmembranes for high temperature PEFCs application
A. Sacc�, R. Pedicini, A. Carbone, I. Gatto, P. Fracas, E. Passalacqua
Research highlights � Preparation of Nafion membranes reinforced (N-PET) by PET for PEFCsat T P 120 �C. � Interaction between Nafion and PET demonstrated by chemical–physicalresults. � Current densities of 530 mA cm�2 and 330 mA cm�2 at 130–140 �C, respectivelyfor N-PET. � High OCV values in drastic conditions for N-PET. � About 200 mW cm�2 (0.5 V)supplied in a stable short time-test in drastic conditions.
161–165
Exploiting the ion-exchange ability of titanate nanotubes in amodel water softening process
Research highlights � Titanate nanotubes were utilized in Ca2+ and Mg2+ removal in anion-exchange unit. � The highest measured value of the total ion-exchange capacity was1.2 mmol g�1. � The ion-exchange capacity decreased to 0.66 mmol g�1 in the third cycle.� Capacity loss was due to irreversible binding of Ca2+ to strong adsorption sites.� The Mg2+/Na+ exchange was reversible.
175–178
Predicting mechanical response of crosslinked epoxy usingReaxFF
Gregory M. Odegard, Benjamin D. Jensen, S. Gowtham,Jianyang Wu, Jianying He, Zhiliang Zhang
Research highlights � ReaxFF can be used to accurately predict the mechanical response ofepoxies. � Predicted and experimental mechanical properties match if strain rate considered.� An efficient procedure can be followed to establish a crosslinked epoxy MD model.
193–196
Surfactant-free small Ni nanoparticles trapped on silicananoparticles prepared by pulsed laser ablation in liquid
Fumitaka Mafun�, Takumi Okamoto, Miho Ito
Research highlights � A pulsed laser ablation in water dispersing surfactant-free silicaparticles. � Ni nanoparticles with 1–3 nm in diameter were prepared without using anysurfactant. � Size is controlled by trapping primary particles of Ni on silica particles. � Opticalabsorption spectrum indicates that Ni nanoparticles are non-oxides.
xii Contents
197–202
Three-dimensional networks of hydrogen bonds in periodicarrays of molecular modules containing amide-(ethylene glycol)and amide-(ethylene glycol)-amide: Ab initio picture
L. Malysheva, O. Kapitanchuk, A. Onipko
Research highlights � Optimized geometries of periodic OEG and amide-containing modulesare found. � DFT/BP86/6-31G method is used for calculations. � In a 2-layered network of HBthe HBA chains can be either parallel or crossed at 60�.
227–232
Surface modification of nanosilica with 3-mercaptopropyltrimethoxysilane: Experimental and theoretical study on thesurface interaction
Jianbing Wu, Lixia Ling, Junbao Xie, Guozhang Ma, Baojun Wang
Research highlights � Surface modification of nanosilica with mercapto groups was prepared.� The grafting ratio firstly increase and then decrease with increasing MPTMS. � The mostfavorable grafting modes are mono-, di- and ladder-like grafting modes.
248–252
Molecular dynamics study of temperature behavior in a graphenenanoribbon
Xianqiao Wang
Research highlights � Correlate the behavior of displacement and temperature in graphene.� Show a wave motion of temperature variation along a specific direction. � Offer insightsinto thermal–mechanical coupling of nanodevices.
277–281
Visible light induced oxidation of water by rare earthmanganites, cobaltites and related oxides
Research highlights � Among rare earth perovskites, cobaltites show best catalytic activity.� Orthorhombic manganites show better catalytic activity than hexagonal manganites.� Solid solutions of (Ln2O3)(Co2O3) (Ln = Dy, Y, Er) are reported for the first time. � All theabove solid solutions show good photocatalytic activity. � e1
g electronic configuration is acrucial factor for photocatalytic water oxidation.
Contents xiii
287–291
Onset of Orientational Order in Amorphous Calcium Carbonate(ACC) upon Dehydration
Moumita Saharay, R. James Kirkpatrick
Research highlights � Dehydration induced structural evolution of hydrated amorphouscalcium carbonate (ACC) was studied. � We used MD simulation techniques to understandthe onset of orientational order in ACC during dehydration. � The presence of crystal-likevolumes, which may be nucleation sites, was observed in all hydration levels of ACC. � Incomparison to other crystalline polymorphs, vaterite-like volumes are abundant. � Thesolid-state transformation of ACC leads to the formation of vaterite crystalline phase.
296–300
Molecular-length induced inversion of rectification in diblockpyrimidinyl–phenyl molecular junctions
Guang-Ping Zhang, Zhen Xie, Yang Song, Gui-Chao Hu,Chuan-Kui Wang
Research highlights � Rectifying direction in diblock pyrimidinyl–phenyl molecular diodescan be modulated. � There are two competitive mechanisms in determining the rectifyingdirection. � The dominant rectification mechanism can be exchanged by changing molecularlength.
312–316
The equilibrium geometry of A@C60: A test case for conventionaldensity functional theory
Yong Ma, Yuejie Ai, Xiuneng Song, Chuankui Wang, Yi Luo
Research highlights � The equilibrium geometry of A@C60 has been studied by means ofconventional density functional theory. � The potential energy surfaces of 10 differentendohedral fullerenes were studied. � There is no suitable functional can consistentlydescribe the weak interaction between the atom A and the carbon cage.
Moving DistanceA@C60
Dispersion corrected functionals
Rel
ativ
e En
ergy
Weak Interaction
323–327
Design and characterization of two strong fullerene receptorsbased on ball–socket interactions
Pablo A. Denis
Research highlights � Buckycatchers derived from the original C60H48 are excellent receptorsfor fullerenes. � The interaction energies are comparable to those determined for dimericmetalloporphyrins. � At equilibrium, the hosts adopt stacked configurations.
xiv Contents
BIOMOLECULES
52–57
Solvent effect on the photo-induced proton transfer in2-(N-methyl-a-iminoethyl)-phenol
Stepas Toliautas, Mindaugas Macernis, Juozas Sulskus,Leonas Valkunas
Research highlights � Energy relaxation of MIEP is possible through different pathways.� Local interaction with water molecules changes energy surfaces of MIEP. � Formation of thephotoproducts of aromatic anils in solvents can be explained.
137–141
Structural changes of nucleic acid base in aqueous solution asobserved in X-ray absorption near edge structure (XANES)
Research highlights � XANES for adenine nucleotides in aqueous solutions at N K-edge aremeasured. � XANES spectra showed pH value dependence. � The pH value dependence isexplained as due to protonation of N1 atom in adenine. � This explanation is consistent withthe published results for gas phase adenine.
P CH2
OO O
O
NN
NN
O
HH H
H
OH OH
H2
N
207–211
Flexibility damps macromolecular crowding effects on proteinfolding dynamics: Application to the murine prion protein(121–231)
Fernando Bergasa-Caceres, Herschel A. Rabitz
Research highlights � Protein flexibility damps the effects of macromolecular crowding.� Folding rates of rigid isoforms of the prion protein are differentially accelerated in crowdedconditions. � Rigid isoforms of the prion protein become relatively more stable than flexibleones in crowded conditions.
Ln (κf, diluted/ κf, crowded)
Crowding
0
0.2
0.4
0.6
0.8
1
1.2
1.4
1% 2% 3% 4% 5% 6% 7% 8% 9% 10%
Flexible isoform
Rigid isoform
253–258
A comparative Brownian dynamics investigation between smalllinear and circular DNA: Scaling of diffusion coefficient with sizeand topology of DNA
Sabeeha Hasnain, Matthew P. Jacobson, Pradipta Bandyopadhyay
Research highlights � Brownian dynamics simulation to calculate diffusion coefficient forboth linear and supercoiled DNA molecules. � Investigation of scaling of diffusion coefficientand radius of gyration for DNA as a function of size and topology. � Comparison withexperimentally known scaling behavior with our results.
Contents xv
273–276
Comparative theoretical study of the binding of potential cancer-treatment drugs to Checkpoint kinase 1
Pedro M.M. Araffljo, Lus Pinto da Silva, Joaquim C.G. Esteves daSilva
Research highlights � Lys38 and Glu55 interact with each other, with different outcomes forC40 and C39. � Glu91 is the most significant residue for C39 binding. � Glu55 strongly repelC39 from the Chk1 active site. � Glu55 repel significantly C40. � C39 is more powerfulinhibitor of Chk1 than C40.
NEW EXPERIMENTAL OR THEORETICAL METHODS
5–9
Sensitivity enhancement of a grating-based surfaceplasmon-coupled emission (SPCE) biosensor chip usinggold thickness
Jong Seol Yuk, Ernest F. Guignon, Michael A. Lynes
Research highlights � Sensitivity enhancement of an SPCE response can be achieved by usinga gold thickness. � SPR spectrum was significantly affected by a grating depth and a goldthickness of grating-based SPR sensor chips. � Angular sensitivity of the grating-based SPRsensor chip increased at short wavelengths and in aqueous environment.
58–63
Computing the Position-Spread tensor in the CAS-SCF formalism
Muammar El Khatib, Thierry Leininger, Gian Luigi Bendazzoli,Stefano Evangelisti
Research highlights � Implementation of the TPS tensor in the MOLPRO code for state-averaged CAS-SCF. � Application to Spiro mixed-valence system. � Presence of a spectacularmaximum of the parallel TPS components for charge-transfer.
69–77
An accurate pair potential function for diatomic systems
Jianing Colin Xie, Tapas Kar, Rui-Hua Xie
Research highlights � Develop a unique pair potential functional form for diatomc system.� Succesfully apply it to describe adequately stable diatomic systems. � Accurately describethe potential barrier in meta-stable dication system. � Reach a good accruacy for almost allthe range of the internuclear distances.
0.1
0.11
0.12
0.13
0.14
0.15
0.16
2 3 4 5 6 7 8 9 10
E (H
artre
e)
R (Bohr)
Potential Barrier in Diatomic Dication BeH++
Accurate
CCSD/6-311++G(3df,2pd)
3-Parameter
this work
xvi Contents
82–87
Improving quasiparticle second order electron propagatorcalculations with the spin-component-scaled technique
Jonathan Romero, Jorge A. Charry, Hiromi Nakai, Andres Reyes
Research highlights � Spin-component-scaled (SCS) technique was applied to electronpropagator theory. � Errors on second order propagator (EP2) calculations are reduced up to51%. � SCS-type EP2 methods have the same computational cost of regular EP2. � SCS-typeEP2 methods can be used to study photoelectron spectra of large molecules.
166–169
Magnetic-field enhanced photovoltaic performance ofdye-sensitized TiO2 nanoparticle-based solar cells
Research highlights � The effect of a magnetic field on the photovoltaic performance wasinvestigated. � A modest magnetic field is effective in increasing the photovoltaicperformance. � Recombination reactions were decreased by an external magnetic field.
170–174
Density dependence of fixed-node errors in diffusion quantumMonte Carlo: Triplet pair correlations
Adem H. Kulahlioglu, Kevin Rasch, Shuming Hu, Lubos Mitas
Research highlights � Fixed-node error of HF wave function in a fully spin-polarized system isanalyzed. � Density dependence of fixed-node error is investigated. � Nodal topologies of HFand 2-config wave functions are discussed.
179–184
Initial value represented propagator for semiquantal squeezedstate wave packet
Koji Ando
Research highlights � The initial-value representation of propagator for the semiquantalwave packet is examined. � The scheme is naturally derived via the coherent-state path-integral theory. � Similarity and difference from the conventional Herman–Kluk approach ismade transparent. � The semiquantal potential is found to be useful to decide the wavepacket width parameter. � Assorted schemes for treating the wave packet width is assessednumerically.
Contents xvii
203–206
Complex quantum Hamilton–Jacobi equation with Bohmiantrajectories for wave packet dynamics
Chia-Chun Chou
Research highlights � We solve the exact complex quantum Hamilton–Jacobi equation.� Bohmian trajectories serve as a moving grid for the complex-valued equation. � Thecomplex action is obtained by evolving real-valued Bohmian trajectories. � Analyticalcontinuation of a quantum system to complex space is not required.
−2 −1 0 1 2 3 4 5−1
0
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y
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220–226
Are natural orbitals useful for generating an efficient expansionof the wave function?
K.J.H. Giesbertz
Research highlights � The natural orbitals are usually not the most optimal orbitals for a CIexpansion. � The natural orbitals are optimal for two-body systems. � For fermions, thenatural orbitals are optimal if only one basis function is removed. � The natural orbitals canbe used to make two guesses for the optimal orbitals. � There is no general preference foreither of the guesses.
0%
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optimal orbitalshighest occupied NOsone-by-one elmination of lowest NOs
amou
nt o
f exa
ct w
ave
func
tion
reco
very
number of eliminated orbitals0 2 4 6 8 10 12 14 16
243–247
Comparison of static and dynamic methods of treatment ofanharmonicity for the vibrational study of isolated and aqueousforms of guanine
Sandrine Thicoipe, Philippe Carbonniere, Claude Pouchan
Research highlights �We propose a theoretical model of solvatation of guanine. �We presentcomputed wavenumbers of isolated and aqueous guanine. � Computed DFT wavenumbersare compared with corresponding experimental data. � Two methods of treatment ofanharmonicity are presented.
259–264
The effect of c-ray irradiation on thermal oxidation ofadditive-free polypropylene pellets investigated by multichannelFourier-transform chemiluminescence spectroscopy
Ayako Yano, Hiroshi Ishii, Chikahiro Satoh, Nobuyuki Akai,Takayuki Hironiwa, Keith R. Millington, Munetaka Nakata
Research highlights � Chemiluminescence emission spectra of polypropylene pellets weremeasured. � A new time-dependent multichannel Fourier-transform spectrometer was used.� Spectra were deconvoluted into three emission bands around 490, 660, and 740 nm.� Effect of c-ray irradiation in air on the initially appearing band was observed.� Hydroperoxidic groups were found to be responsible for the initial 490 nm emission.
First measurementγ-ray irradiation
Time evolution
xviii Contents
265–267
A unique feature of chiral transition of adifluorobenzo[c]phenanthrene molecule confined in aboron-nitride nanotube based on molecular dynamicssimulations
Research highlights � The difference between the chiral transition process in the confinedand isolated environment. � The change of extremal point (at least five) under confinementsin the chiral transition process. � The molecular dynamics simulations can give a complexpotential energy surface.
268–272
Reactive aluminum metal nanoparticles within aphotodegradable poly(methyl methacrylate) matrix
Ashish Patel, Jasmin Becic, Steven W. Buckner, Paul A. Jelliss
Research highlights � Core-matrix aluminum nanoparticles synthesized and passivated withpoly(methyl methacrylate) (PMMA). � Reactive metal nanomaterial stable in air for severalweeks. � UV photolysis of photodegradable PMMA cap affords kinetically activated and morereactive aluminum nanoparticles. � New generation of core-matrix reactive metalnanoparticles with an environmentally responsive cap.
hν
H2O
slow fast
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