Relaxing the graphite lattice along critical directions: The effect of the electron-phonon coupling on the Ï electron band structure Fulltext Access 8 Pages 2005
The mechanical properties of single-crystal and ultrananocrystalline diamond: A theoretical study Fulltext Access 8 Pages 2005
Photoinduced electron transfer from dimethyl aniline to coumarin dyes in reverse micelles Fulltext Access 8 Pages 2005
Electron charge redistribution upon hydride addition to carbonylic compounds Fulltext Access 8 Pages 2005
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution Fulltext Access 8 Pages 2005
Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene Fulltext Access 8 Pages 2005
Characteristics of novel sandwiched beryllium, magnesium, and calcium dimers: C5H5BeBeC5H5, C5H5MgMgC5H5, and C5H5CaCaC5H5 Fulltext Access 8 Pages 2005
Three-gold clusters form nonconventional hydrogen bonds O-Hâ¯Au and N-Hâ¯Au with formamide and formic acid Fulltext Access 8 Pages 2005
Vibrational spectroscopy and density functional theory study on 1,4-bis[2-(4-pyridyl) ethenyl]-benzene Fulltext Access 8 Pages 2005
X-ray spectroscopy study on the electronic structure of hole-doped edge-shared chains in Ca2+xY2âxCu5O10 Fulltext Access 8 Pages 2005
Electron spectroscopy of the interface carbon layer formation on the cleavage surfaces of the layered semiconductor In4Se3 crystals Fulltext Access 8 Pages 2005
Photoelectron spectroscopy study of irradiation damage and metal-sulfur bonds of thiol on silver and copper surfaces Fulltext Access 8 Pages 2005
Electronic excitation and ionisation of 1-azabicyclo[2.2.2]octane (ABCO): evidence for a twisted structure from experiment and theory Fulltext Access 8 Pages 2005
Ab initio calculations of plasmons and interband transitions in the low-loss electron energy-loss spectrum Fulltext Access 8 Pages 2005
Effective attenuation length of Al Kα-excited Si2p photoelectrons in SiO2, Al2O3 and HfO2 thin films Fulltext Access 8 Pages 2005
Experimental and theoretical investigations into the electronic structure of cyclohexene by electron momentum spectroscopy Fulltext Access 8 Pages 2005
Charge-transfer hole-lifetime broadening of the Cu Auger-electron spectra of high Tc superconductors Fulltext Access 8 Pages 2005
QTAIM study of the electronic structure and strain energy of fluorine substituted oxiranes and thiiranes Fulltext Access 8 Pages 2005
Evaluation of a simple correction for the hydrocarbon contamination layer in quantitative surface analysis by XPS Fulltext Access 8 Pages 2005
First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride Fulltext Access 8 Pages 2005
A combined experimental and theoretical study of the conformation of N,Nâ²-diphenyl-N,Nâ²-di(m-tolyl)benzidine using solid-state 15N NMR and DFT calculations Fulltext Access 8 Pages 2005
A joint theoretical and experimental study of phenylene-acetylene molecular wires Fulltext Access 8 Pages 2005
Excited states of pigments in photosystem II reaction centers of photosynthesis: Characterization into a central dimer and remaining monomers Fulltext Access 8 Pages 2005
Quantum dynamics under coherent and incoherent effects of a spin bath in the Keldysh formalism: application to a spin swapping operation Fulltext Access 8 Pages 2005
Electron impact ionization of C3H8: appearance energies and temperature effects Fulltext Access 8 Pages 2005
Morphing the ground state potential of the hydrogen-bonded complex HBr-HBr Fulltext Access 8 Pages 2005
The second hyperpolarizability of the N2 molecule calculated using the approximate coupled cluster triples model CC3 Fulltext Access 8 Pages 2005
Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study Fulltext Access 8 Pages 2005
Ab initio calculations and mechanism of two proton migration reactions of ethoxy radical Fulltext Access 8 Pages 2005
Interaction of -CClx (x=1-3) with Ru2 and RuSn dimers: a density functional study Fulltext Access 8 Pages 2005
Symmetry contaminations in reactive scattering through long-lived collision complexes Fulltext Access 8 Pages 2005
Ab initio potential energy surface for HeF2 in its ground electronic state Fulltext Access 8 Pages 2005
Charge transfer through double-strand DNA and its base-mismatched ones: Theoretical analysis based on semiempirical molecular orbital calculations Fulltext Access 8 Pages 2005
Theoretical study of the stereodynamics of the reaction Cl + C3H8 â C3H7 + HCl Fulltext Access 8 Pages 2005
Curvature contributions to the static electrical properties of push-pull molecules Fulltext Access 8 Pages 2005
A novel multiphysic model for simulation of swelling equilibrium of ionized thermal-stimulus responsive hydrogels Fulltext Access 8 Pages 2005
Magnetic properties of d1-d1-d2 MV trimers with partial electron delocalization in the generalized vibronic model Fulltext Access 8 Pages 2005
Computational studies on the thermal decomposition and isomerization of CHBr2O radical Fulltext Access 8 Pages 2005
Blue-shifted hydrogen-bonded complexes. II. CH3Fâ¯(HF)1 ⩽ n ⩽ 3 and CH2F2â¯(HF)1 ⩽ n ⩽ 3 Fulltext Access 8 Pages 2005
Dehydration energies of alkaline earth metal halides - a novel simulation methodology Fulltext Access 8 Pages 2005
Analysis of the interactions between human serum albumin/amphiphilic penicillin in different aqueous media: an isothermal titration calorimetry and dynamic light scattering study Fulltext Access 8 Pages 2005
Fragmentation of heme and hemin+ with sequential loss of carboxymethyl groups: A DFT and mass-spectrometry study Fulltext Access 8 Pages 2005
Binding and relaxation behavior of Coumarin-153 in lecithin-taurocholate mixed micelles: A time resolved fluorescence spectroscopic study Fulltext Access 8 Pages 2005
IncDFT: Improving the efficiency of density functional theory using some old tricks Fulltext Access 8 Pages 2005
Intramolecular charge transfer and locally excited states of the fullerene-linked quarter-thiophenes dyad Fulltext Access 8 Pages 2005
Ab initio and DFT theoretical studies and rate constants calculation on the reactions O (3P) atoms with HOX (XÂ =Â Cl, Br) Fulltext Access 8 Pages 2005
Analysis of similarity/dissimilarity of DNA sequences based on a 3-D graphical representation Fulltext Access 8 Pages 2005
Density functional molecular orbital calculations on the stability of hydrogen-bonded 4-hydroxyazobenzene dimers Fulltext Access 8 Pages 2005
Nanometric scale investigation of the nonlinear efficiency of perhydrotriphenylene inclusion compounds Fulltext Access 9 Pages 2005
Molecular dynamics study of the ionic conductivity of 1-n-butyl-3-methylimidazolium salts as ionic liquids Fulltext Access 9 Pages 2005
The interaction mechanism and fluorescence enhancement in morin-Al3+-sodium dodecyl benzene sulfonate-protein system Fulltext Access 9 Pages 2005
A combined neutron scattering and simulation study on bioprotectant systems Fulltext Access 9 Pages 2005
Interfacial structure of an H-bonding liquid confined into silica nanopore with surface silanols Fulltext Access 9 Pages 2005
Photoinduced electron transfer in a donor-acceptor dyad oriented by an aligned nematic liquid crystal solvent Fulltext Access 9 Pages 2005
Effect of hydrogen bonding on the intramolecular charge transfer fluorescence of 6-dodecanoyl-2-dimethylaminonaphtalene Fulltext Access 9 Pages 2005
Parametric scattering in semiconductor microcavities probed by four-wave mixing Fulltext Access 9 Pages 2005
Wavefunction engineering: From quantum wells to near-infrared type-II colloidal quantum dots synthesized by layer-by-layer colloidal epitaxy Fulltext Access 9 Pages 2005
MP2 and DFT studies of the DNA rare base pairs: The molecular mechanism of the spontaneous substitution mutations conditioned by tautomerism of bases Fulltext Access 9 Pages 2005
Model studies of spectral and photophysical characteristics of donor-acceptor-polyenes: dimethylamino-cyano-diphenylbutadiene Fulltext Access 9 Pages 2005
On the influence of non-additive interactions on the optical properties of the selected subsystems of crystalline urea Fulltext Access 9 Pages 2005
Chemical reactions of CO molecules catalysed by alkali-metal atoms on the Ni(1Â 1Â 1) surface Fulltext Access 9 Pages 2005
Infrared spectroscopic identification of the methylsilylidyne (SiCH3, XÂ 2Aâ³) and the silenyl (H2CSiH, XÂ 2Aâ²) radicals in methane-silane matrices Fulltext Access 9 Pages 2005
Electronic structure and geometry optimization of nanoparticles Fe2C, FeC2, Fe3C, FeC3 and Fe2C2 Fulltext Access 9 Pages 2005
One- and two-photon absorption properties of octupolar molecules with tetrahedral structure Fulltext Access 9 Pages 2005
Low-lying electronic states of the C6H5Cl+ ion studied using multiconfiguration wave functions Fulltext Access 9 Pages 2005
Positional and angular dependence of hyperfine interactions in cyclic and bicyclic iminoxy radicals with CO or CH2 group - DFT and EPR studies Fulltext Access 9 Pages 2005
Study of formation equilibria between [70]fullerene and a series of anisole by NMR spectrometric method Fulltext Access 9 Pages 2005