Hydrogen tunneling on a metal surface: A density-functional study of H and D atoms on Cu(0Â 0Â 1) Fulltext Access 8 Pages 2005
Surface energy, stress and structure of well-relaxed amorphous silicon: A combination approach of ab initio and classical molecular dynamics Fulltext Access 8 Pages 2005
Determination of the coincidence lattice of an ultra thin Al2O3 film on Ni3Al(1Â 1Â 1) Fulltext Access 8 Pages 2005
Valence band and In-4d core level photoemission study of de-capped and ion-bombarded-annealed InAs(0Â 0Â 1) epitaxial surfaces Fulltext Access 8 Pages 2005
A LEED I-V structural determination of the c(4Â ÃÂ 2) Ni3O4/Pd(1Â 0Â 0) monolayer phase: an ordered array of Ni vacancies Fulltext Access 8 Pages 2005
Mechanism of state-specific enhancement in photon-stimulated desorption as studied using a polarization-dependent technique Fulltext Access 8 Pages 2005
Ion desorption of surface-oriented methyl-ester compounds using a self-assembled monolayer by core-electron excitations: Polarization-dependence measurements Fulltext Access 8 Pages 2005
Electronic processes producing O+ ion photodesorption from oxygen adsorbed on Si(1Â 1Â 1)7Â ÃÂ 7 Fulltext Access 8 Pages 2005
Temperature-dependent DIET of alkalis from SiO2 films: Comparison with a lunar sample Fulltext Access 8 Pages 2005
Electron-stimulated desorption from alkali halide surfaces: Yield and kinetic-energy distributions of positive alkali ions Fulltext Access 8 Pages 2005
Atomic force microscopy studies of alkali halide surfaces nanostructured by DIET Fulltext Access 8 Pages 2005
STM excitation of individual biphenyl molecules on Si(1Â 0Â 0) surface: DIET or DIEF? Fulltext Access 8 Pages 2005
Electronic properties of a zinc oxide surface modified by ultra-thin layers of conjugated organic molecules Fulltext Access 8 Pages 2005
The evolution of benzenethiol self-assembled monolayer on the Cu(1Â 0Â 0) surface Fulltext Access 8 Pages 2005
A medium-energy ion scattering investigation of the structure and surface vibrations of two-dimensional YSi2 grown on Si(1Â 1Â 1) Fulltext Access 8 Pages 2005
Size selectivity for CO-oxidation of Ag nanoparticles on highly ordered pyrolytic graphite (HOPG) Fulltext Access 8 Pages 2005
Scanning tunneling microscopy study of the fivefold surface of icosahedral Al-Cu-Ru quasicrystal Fulltext Access 8 Pages 2005
Initial stages of the epitaxial growth of Pr2O3 on Si(1Â 1Â 1) studied by LEED and STM Fulltext Access 8 Pages 2005
Global structural optimization of Si magic clusters on the Si(1Â 1Â 1) 7Â ÃÂ 7 surface Fulltext Access 8 Pages 2005
Magnetic map and interlayer exchange coupling in Fe/Ni(1Â 1Â 0) and Fe/Ni(1Â 1Â 1) superlattices Fulltext Access 8 Pages 2005
Stochastic switching of subphthalocyanine arrays triggered by scanning tunneling microscopy Fulltext Access 8 Pages 2005
Cu, Ag and Au atoms deposited on the α-Al2O3(0 0 0 1) surface: a comparative density functional study Fulltext Access 8 Pages 2005
Structural modifications upon deposition of Fe on the icosahedral quasicrystal Al-Pd-Mn Fulltext Access 8 Pages 2005
Density functional theory analysis of the Ni(1Â 1Â 0)c(2Â ÃÂ 2)-CN surface phase Fulltext Access 8 Pages 2005
Interaction of oxygen with the Pt(1Â 1Â 1) surface in wide conditions range. A DFT-based thermodynamical simulation Fulltext Access 8 Pages 2005
Ex-situ prepared films of 4-aminothiophenol on Au(1Â 1Â 1): photoemission, NEXAFS and STM measurements Fulltext Access 8 Pages 2005
Oxidation and adhesion on the quasicrystalline AlPdMn surface studied by nanolithography Fulltext Access 8 Pages 2005
Charge transfer and adsorption energies in the iodine-Pt(1Â 1Â 1) interaction Fulltext Access 8 Pages 2005
Solar light decomposition of DFP on the surface of anatase and rutile TiO2 prepared by hydrothermal treatment of microemulsions Fulltext Access 8 Pages 2005
Ultrafast electron dynamics in amorphous and crystalline D2O layers on Ru(0Â 0Â 1) Fulltext Access 8 Pages 2005
On-surface and sub-surface oxygen on ideal and reconstructed Cu(1Â 0Â 0) Fulltext Access 8 Pages 2005
Prediction of compositional ordering and separation in alloy nanoclusters Fulltext Access 8 Pages 2005
Interpretation of orientational contrast in STM images of GaAs(1Â 1Â 0) cleavage surface Fulltext Access 8 Pages 2005
Dynamics of surface reactions: from “hot” precursors to conventional thermal activation Fulltext Access 8 Pages 2005
Effect of microstructure on photoinduced hydrophilicity of transparent anatase thin films Fulltext Access 8 Pages 2005
Formation and reactivity of high quality halogen terminated Si(1Â 1Â 1) surfaces Fulltext Access 8 Pages 2005
Density functional molecular orbital calculations on the stability of hydrogen-bonded 4-hydroxyazobenzene dimers 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
QTAIM study of the electronic structure and strain energy of fluorine substituted oxiranes and thiiranes 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
IncDFT: Improving the efficiency of density functional theory using some old tricks 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
Binding and relaxation behavior of Coumarin-153 in lecithin-taurocholate mixed micelles: A time resolved fluorescence spectroscopic study Fulltext Access 8 Pages 2005
Analysis of similarity/dissimilarity of DNA sequences based on a 3-D graphical representation 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
Intramolecular charge transfer and locally excited states of the fullerene-linked quarter-thiophenes dyad 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
Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study 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
Electron-ion/atom coincidence measurements of 3Â keV He+ interacting with a SiH(1Â 0Â 0)-(2Â ÃÂ 1) surface Fulltext Access 8 Pages 2005
Enhanced surface sensitivity in AES relative to XPS observed in free argon clusters Fulltext Access 8 Pages 2005
Effect of adsorbate carbon on spin reorientation transitions in Cu-capped ultrathin Ni films on Cu(0Â 0Â 1) 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
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