Nanoscale observations of the epitaxial growth of hashemite on barite (0Â 0Â 1) Fulltext Access 12 Pages 2005
The surface geometry of carbonmonoxide and hydrogen co-adsorbed on Ni{1Â 1Â 1} Fulltext Access 12 Pages 2005
Structure and vibrational spectra of crystalline SiO2 ultra-thin films on Mo(1Â 1Â 2) Fulltext Access 12 Pages 2005
The adsorption of and reaction of NO2 on Ag(1Â 1Â 1)-p(4Â ÃÂ 4)-O and formation of surface nitrate Fulltext Access 12 Pages 2005
Local structure determination of a chiral adsorbate: Alanine on Cu(1Â 1Â 0) Fulltext Access 12 Pages 2005
Interaction of divalent copper with two diaminealkyl hexagonal mesoporous silicas evaluated by adsorption and thermochemical data Fulltext Access 12 Pages 2005
Molecular dynamics investigation of water adsorption on rutile surfaces Fulltext Access 12 Pages 2005
Initial growth processes of ultra-thin Ni-layers on Si(1Â 1Â 1) and electronic structure of epitaxially grown NiSi2 Fulltext Access 12 Pages 2005
Reactivity of methanol on TiO2 nanoparticles supported on the Au(1Â 1Â 1) surface Fulltext Access 12 Pages 2005
Compositional and structural changes in i-AlPdMn quasicrystals induced by sputtering and annealing: A medium energy ion scattering study Fulltext Access 12 Pages 2005
Scattering of electrons by polar optical phonons in AlGaN/GaN single heterostructures Fulltext Access 12 Pages 2005
The chemisorption of SO2 on the Cu/Au(1Â 1Â 1) surface: Interplay between ensemble and electronic effects Fulltext Access 12 Pages 2005
Oxidation of reduced polycrystalline Nb-doped SrTiO3: Characterization of surface islands Fulltext Access 12 Pages 2005
Geometry of multiple-spin systems as reflected in 13C-{1H} dipolar spectra measured at Lee-Goldburg cross-polarization Fulltext Access 12 Pages 2005
Site connectivities in silver borophosphate glasses: new results from 11B{31P} and 31P{11B} rotational echo double resonance NMR spectroscopy Fulltext Access 12 Pages 2005
A 125Te and 23Na NMR investigation of the structure and crystallisation of sodium tellurite glasses Fulltext Access 12 Pages 2005
Computational experiment on hydroformylation and hydrogenation of propenal catalyzed by Rh complex: a competitive study Fulltext Access 12 Pages 2005
Theoretical study of malonamide and nitromalonamide in vacuum and in water solution Fulltext Access 12 Pages 2005
DFT normal coordinate analysis of the vibrational spectra of iron and germanium corroles Fulltext Access 12 Pages 2005
On the regioselective mechanism of novel rearrangements of 1,6-enynes catalyzed by PtCl2: a DFT study Fulltext Access 12 Pages 2005
Nucleus size and Zeldovich factor in two-dimensional nucleation at the Kossel crystal (0Â 0Â 1) surface Fulltext Access 12 Pages 2005
CO adsorption on Ni4 and Ni8 clusters deposited on regular and defect sites of the MgO(0Â 0Â 1) surface Fulltext Access 12 Pages 2005
Surface morphology of spatiotemporal stripe patterns formed by Ag/Sb co-electrodeposition Fulltext Access 12 Pages 2005
Monte Carlo simulation of CO and O coadsorption and reaction on Pt(1Â 1Â 1) Fulltext Access 12 Pages 2005
An STM study of growth and alloying of Cr on Ru(0Â 0Â 0Â 1) and CO adsorption on the alloy Fulltext Access 12 Pages 2005
Ultrathin films of lead oxide on gold: Dependence of stoichiometry, stability and thickness on O2 pressure and annealing temperature Fulltext Access 12 Pages 2005
An STM study of the localized atomic reaction of 1,2- and 1,4-dibromoxylene with Si(1Â 1Â 1)-7Â ÃÂ 7 Fulltext Access 12 Pages 2005
Microscopic understanding of an ultrafast photochemical surface reaction: Hads + Hads â H2,gas on Ru(0 0 1) Fulltext Access 12 Pages 2005
CO adsorption on monometallic Pd, Rh, Cu and bimetallic PdCu and RhCu monolayers supported on Ru(0Â 0Â 0Â 1) Fulltext Access 12 Pages 2005
Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters Fulltext Access 12 Pages 2005
Hartree-Fock and density functional theory calculations for the reaction mechanism of nitric oxide reductase cytochrome P450nor from Fusarium oxysporum Fulltext Access 12 Pages 2005
Broadening mechanisms for the adsorbate-induced resonance in the Na/Cu(1Â 1Â 1) and Cs/Cu(1Â 1Â 1) systems Fulltext Access 12 Pages 2005
Structure sensitivity of CO oxidation on gold single crystal surfaces in alkaline solution: Surface X-ray scattering and rotating disk measurements Fulltext Access 12 Pages 2005
XPS and STM study of SiC synthesized by acetylene and disilane reaction with the Si(1Â 0Â 0)2Â ÃÂ 1 surface Fulltext Access 12 Pages 2005
Phosphonic acid adsorption at the TiO2 anatase (1Â 0Â 1) surface investigated by periodic hybrid HF-DFT computations Fulltext Access 12 Pages 2005
Surface chemistry of fluoroethanols II. A FTIR study of the reaction of 2,2,2-trifluoroethanol on Al2O3 surface Fulltext Access 12 Pages 2005
Step structure on the fivefold Al-Pd-Mn quasicrystal surface, and on related surfaces Fulltext Access 12 Pages 2005
Simulation of thermal desorption spectra of N2 observed during N2O decomposition on Rh(1Â 1Â 0) Fulltext Access 12 Pages 2005
Room-temperature chemisorption and thermal evolution of perchloroethylene and trichloroethylene on Si(1Â 1Â 1)7Â ÃÂ 7: Formation of chlorinated vinylene and vinylidene and acetylide adspecies, and thermal etching reactions Fulltext Access 12 Pages 2005
Direct correlation functions and the density functional theory of polar solvents Fulltext Access 12 Pages 2005
The ν1 and ν4 fundamental bands of H3Si37Cl investigated with high resolution Fulltext Access 12 Pages 2005
S0 and S1 spectroscopy of jet cooled 9-cyano-10-methylanthracene: The methyl group as a molecular rotor Fulltext Access 12 Pages 2005
The methane Raman spectrum from 1200 to 5500Â cmâ1: A first step toward temperature diagnostic using methane as a probe molecule in combustion systems Fulltext Access 12 Pages 2005
Self-assembling of ion-containing polymers and surfactants in aqueous solutions studied by ESR and fluorescence probes Fulltext Access 12 Pages 2005
Volumetric and thermal properties of some aqueous electrolyte solutions Fulltext Access 12 Pages 2005
Supramolecular structure and physicochemical properties of the trichloromethane-methanol mixtures Fulltext Access 12 Pages 2005
The essential role of the electronegativity perturbation in vibronic interactions in positively charged B,N-substituted acenes Fulltext Access 12 Pages 2005
Infrared spectroscopic detection of the methylsilyl (CH3SiH2, X2Aâ²) and the silylmethyl (CH2SiH3, X2Aâ²) radicals and their partially deuterated counterparts in low temperature matrices Fulltext Access 12 Pages 2005
Hydrogen bonds in 1-indanone: Charge density analysis and simulation of the inelastic neutron scattering spectrum in solid phase Fulltext Access 12 Pages 2005
Tunneling and resonant conductance in one-dimensional molecular structures Fulltext Access 12 Pages 2005
Synergetic mechanisms of structural regulation of the electron transfer and other reactions of biological macromolecules Fulltext Access 12 Pages 2005
Intracavity laser absorption spectroscopy of HDO between 11Â 645 and 12Â 330Â cmâ1 Fulltext Access 12 Pages 2005
Potential-induced structural transitions of DL-homocysteine monolayers on Au(1Â 1Â 1) electrode surfaces Fulltext Access 12 Pages 2005
Molecular assemblies and redox reactions of zinc(II) tetraphenylporphyrin and zinc(II) phthalocyanine on Au(1Â 1Â 1) single crystal surface at electrochemical interface Fulltext Access 12 Pages 2005
Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents Fulltext Access 12 Pages 2005
Kinetic equations for exactly solvable models of a geminate reaction in the presence of scavengers Fulltext Access 12 Pages 2005
Excited state dynamics of a conformationally disordered conjugated polymer: A comparison of solutions and film Fulltext Access 12 Pages 2005
Characterization of microroughness parameters in gadolinium oxide thin films: A study based on extended power spectral density analyses Fulltext Access 12 Pages 2005
Electrochemical, SEM/EDS and quantum chemical study of phthalocyanines as corrosion inhibitors for mild steel in 1 mol/l HCl Fulltext Access 12 Pages 2005
Three generations of inorganic phosphates in solvent and water-borne paints: A synergism case Fulltext Access 12 Pages 2005
Pre-treatments applied to oxidized aluminum surfaces to modify the interfacial bonding with bis-1,2-(triethoxysilyl)ethane (BTSE): Part I. High-purity Al with native oxide Fulltext Access 12 Pages 2005
Tween-40 as corrosion inhibitor for cold rolled steel in sulphuric acid: Weight loss study, electrochemical characterization, and AFM Fulltext Access 12 Pages 2005
Mechanism of thiophene hydrodesulfurization on a Mo3S9 model catalyst. A computational study Fulltext Access 12 Pages 2005
A TDDFT study of the low-lying excitation energies of polycyclic cinnolines and their carbocyclic analogues Fulltext Access 12 Pages 2005
Ab initio and DFT gas phase investigations of the C7H11+ potential energy surfaces of bicyclobutonium species and related carbocations Fulltext Access 12 Pages 2005
The electronic structural information from core orbitals of norbornadiene, norbornene and norbornane Fulltext Access 12 Pages 2005
A theoretical study on the sugars' mutarotation: the epimerisation of 2-tetrahydropyranol catalysed by formamidine, benzamidine and by the 2-aminopyridine/2-iminopyridine tautomeric couple Fulltext Access 12 Pages 2005
Electronic structure properties of fluorene-phenylene monomer and its derivatives: TD-DFT study Fulltext Access 12 Pages 2005
Analysis of competing bonding parameters. Part 2. The structure of halosilanes and halogermanes (MH4ânXn, n=1-4; M=Si, Ge; X=F, Cl, Br) Fulltext Access 12 Pages 2005
Comprehensive conformational analysis of N-acetyl-l-tryptophane-N-methylamide. An ab initio and DFT study Fulltext Access 12 Pages 2005
The theoretical calculations of vibrational spectra of guanidine selenate and guanidinium sulphate. Determination of direction of transition dipole moments by two methods: oriented gas model and changes in displacement eigenvectors computed by DFT method Fulltext Access 12 Pages 2005
Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 2. Influence of the electrostatic interactions on the triplet state energy of terbium complexes Fulltext Access 12 Pages 2005
Ab initio study of intra- and intermolecular H-bond energies in Ï-conjugated molecular systems Fulltext Access 12 Pages 2005
Electrodeposition of polyaniline, poly(2-iodoaniline), and poly(aniline-co-2-iodoaniline) on steel surfaces and corrosion protection of steel Fulltext Access 12 Pages 2005
Study of peptide oligomer derived from HIV-1 integrase molecular modelling Fulltext Access 12 Pages 2005
Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations Fulltext Access 12 Pages 2005
Molecular geometry, electronic structure and optical properties study of meridianal tris(8-hydroxyquinolinato)gallium(III) with ab initio and DFT methods Fulltext Access 12 Pages 2005
Experimental determination of air-broadening parameters of pure rotational transitions of HNO3: intercomparison of measurements by using different techniques Fulltext Access 12 Pages 2005
Fourier transform emission spectroscopy of Îv = 2 sequence bands of the CO molecule in the ground electronic state Fulltext Access 12 Pages 2005
High-resolution rotational analysis of HDS: 2ν3, ν2 + 2ν3, 3ν3, and ν2 + 3ν3 bands Fulltext Access 12 Pages 2005
Microwave and high resolution infrared spectra of vinyl chloride, ab initio anharmonic force field and equilibrium structure Fulltext Access 12 Pages 2005
New experimental data on the K2a3Σu+ state analyzed with the multi-parameter approach Fulltext Access 12 Pages 2005