Benchmark four-component relativistic density functional calculations on Cu2, Ag2, and Au2 Fulltext Access 7 Pages 2005
Comparative theoretical study of the structure and bonding of propyne on the Pt(1Â 1Â 1) and Pd(1Â 1Â 1) surfaces Fulltext Access 7 Pages 2005
Molecular dynamics and control following excitation with an ultra-short intense laser pulse Fulltext Access 7 Pages 2005
Theoretical study of the role of adducts in the atmospheric oxidation of dimethyl sulfoxide by OH, O2 and O3 and the kinetics of the reaction DMSOÂ +Â OH Fulltext Access 7 Pages 2005
Tunneling of quantum particle in parametrically driven double-well system Fulltext Access 7 Pages 2005
Theoretical electronic structure including spin-orbit effects of the alkali dimer cation Cs2+ Fulltext Access 7 Pages 2005
Phenylacetylene adsorption on Rh(1Â 0Â 0): a photoemission and photoabsorption investigation Fulltext Access 7 Pages 2005
Structural features responsible for GFPuv and S147P-GFP's improved fluorescence Fulltext Access 7 Pages 2005
Mobility of CD4 molecules in nanoscale cages of zeolites as studied by deuteron NMR relaxation Fulltext Access 7 Pages 2005
Spin-orbit effects for the diatomic molecules containing halogen elements studied with relativistic effective core potentials: HX, X2 (XÂ =Â Cl, Br and I) and IZ (ZÂ =Â F, Cl and Br) molecules Fulltext Access 7 Pages 2005
Non-collinear and collinear four-component relativistic molecular density functional calculations Fulltext Access 7 Pages 2005
Formation of Pd dimers at regular and defect sites of the MgO(1Â 0Â 0) surface: cluster model calculations Fulltext Access 7 Pages 2005
The role of structural order-disorder for visible intense photoluminescence in the BaZr0.5Ti0.5O3 thin films Fulltext Access 7 Pages 2005
Polarization of the T1 â S0 phosphorescence and S0 â Sn phosphorescence excitation of aromatic hydrocarbons prototype for Ï,Ï* states. A reappraisal Fulltext Access 7 Pages 2005
Internal rotation of methyl group in 2- and 1-methylanthracene studied by electronic spectroscopy and DFT calculations Fulltext Access 7 Pages 2005
Spectroscopic studies of nanoparticle-sensitised photorefractive polymers Fulltext Access 7 Pages 2005
Bis-aryl substituted dioxaborines as electron-transport materials: a comparative density functional theory investigation with oxadiazoles and siloles Fulltext Access 7 Pages 2005
Positron annihilation lifetime and coincidence Doppler broadening study of γ-irradiated polyethylene Fulltext Access 7 Pages 2005
Investigation of the electrical and optical properties of iridium oxide by reflectance FTIR spectroscopy and density functional theory calculations Fulltext Access 7 Pages 2005
An extensive ab initio study of the Si + C2H2 and Si + C2H4 reactions in relation to the silicon astrochemistry Fulltext Access 7 Pages 2005
Molecular alignment and rotational dynamics in ordered media analyzed by means of gradient-expansion and genetic algorithms Fulltext Access 7 Pages 2005
The rotational spectrum of the 3,3-dimethyloxetaneâ¯hydrogen chloride complex Fulltext Access 7 Pages 2005
The asymmetric nature of charge transfer states of the cyano-substituted proton sponge Fulltext Access 7 Pages 2005
Excited state dynamics of a PYP chromophore model system explored with ultrafast infrared spectroscopy Fulltext Access 7 Pages 2005
Interplay between Ï-Ï interactions and the H-bonding ability of aromatic nitrogen bases Fulltext Access 7 Pages 2005
Ionic solvation in polar supercritical fluids: an integral equation study Fulltext Access 7 Pages 2005
New correlation indices invariant to band shifts in generalized two-dimensional correlation infrared spectroscopy Fulltext Access 7 Pages 2005
Preparation of a wave packet through a mixed level in Li2; predissociation of one member of the superposition Fulltext Access 7 Pages 2005
Weak hydrogen bonds C-Hâ¯S and C-Hâ¯F-C in the thiirane-trifluoromethane dimer Fulltext Access 7 Pages 2005
Free-jet rotational spectrum and tunneling motion in difluoromethaneâ¯krypton Fulltext Access 7 Pages 2005
Influence of isotherm inflection on the diffusivities of C5-C8 linear alkanes in MFI zeolite Fulltext Access 7 Pages 2005
Molecular dynamics simulation of single DNA stretching reveals a novel structure Fulltext Access 7 Pages 2005
Kinetic and geometrical isotope effects in hydrogen-atom transfer reaction, as calculated by the multi-component molecular orbital method Fulltext Access 7 Pages 2005
Thionin in a cyclodextrin nanocavity: Measuring local compressibilities by pressure tuning hole burning spectroscopy Fulltext Access 7 Pages 2005
Effect of protic solvents on twisted intramolecular charge transfer state formation in coumarin-152 and coumarin-481 dyes Fulltext Access 7 Pages 2005
Synthesis and optical properties of single and bicrystalline ZnS nanoribbons Fulltext Access 7 Pages 2005
Effects of the fixed end in single-molecule imaging techniques: A replica-exchange molecular dynamics simulation study Fulltext Access 7 Pages 2005
Coherent-states dynamics of the H+ + C2H2 reaction at ELab = 30 eV: A complete electron nuclear dynamics investigation Fulltext Access 7 Pages 2005
Spectroscopic signatures of nonrigidity: Algebraic analyses of infrared and Raman transitions in nonrigid species Fulltext Access 7 Pages 2005
The prediction of Raman spectra of platinum(II) anticancer drugs by density functional theory Fulltext Access 7 Pages 2005
Synthesis of heteroarm star-shaped (polystyrene)n-[poly(ethyl acrylate)]m via atom transfer radical polymerization Fulltext Access 7 Pages 2005
Anhydrous proton conducting polymer electrolytes based on poly(vinylphosphonic acid)-heterocycle composite material Fulltext Access 7 Pages 2005
Confocal Raman study of poly(ethylene terephthalate) fibres dyed in supercritical carbon dioxide: dye diffusion and polymer morphology Fulltext Access 7 Pages 2005
Thermal crosslinking of ethene copolymers containing 1,2-cyclopropane units Fulltext Access 7 Pages 2005
Drifts in penetrant partial molar volumes in glassy polymers due to physical aging Fulltext Access 7 Pages 2005
Low-temperature reactive coupling at polymer-polymer interfaces facilitated by supercritical CO2 Fulltext Access 7 Pages 2005
Dynamic mechanical analysis of the two glass transitions in a thermotropic polymer Fulltext Access 7 Pages 2005
Synthesis, thermal and mechanical properties and biodegradation of branched polyamide 4 Fulltext Access 7 Pages 2005
Polydimethylsiloxane latexes and copolymers by polymerization and polyaddition in miniemulsion Fulltext Access 7 Pages 2005
Synthesis and photophysical properties of a charm-bracelet type C60-grafted PPV derivative Fulltext Access 7 Pages 2005
Kinetic study on reversible addition-fragmentation chain transfer (RAFT) process for block and random copolymerizations of styrene and methyl methacrylate Fulltext Access 7 Pages 2005
Independent control of sol molar mass and gel content in acrylate polymer/latexes Fulltext Access 7 Pages 2005
Fluorescence and IR characterization of epoxy cured with aliphatic amines Fulltext Access 7 Pages 2005
Dithioester (ZC(S)SR) mediated 'controlled/living' free-radical polymerization of methyl acrylate under 60Co γ-ray irradiation. Structure effect of Z-group Fulltext Access 7 Pages 2005
Elastic deformation of multiwalled carbon nanotubes in electrospun MWCNTs-PEO and MWCNTs-PVA nanofibers Fulltext Access 7 Pages 2005
Enzyme-catalyzed polymerization and degradation of copolyesters of ε-caprolactone and γ-butyrolactone Fulltext Access 7 Pages 2005
Preparation and characterization of a PMMA/Ce(OH)3, Pr2O3/graphite nanosheet composite Fulltext Access 7 Pages 2005
Investigation of the sol-gel transition of electrochemically prepared acrylamide bisacrylamide gels Fulltext Access 7 Pages 2005
Preparation and properties of [poly(methyl methacrylate)/imogolite] hybrid via surface modification using phosphoric acid ester Fulltext Access 7 Pages 2005
Universal yield stress function for biocompatible chitosan based-electrorheological fluid: Effect of particle concentration Fulltext Access 7 Pages 2005
Separation of propranolol enantiomers through membranes based on chiral derivatized polysulfone Fulltext Access 7 Pages 2005
Application of an extended Tool-Narayanaswamy-Moynihan model.Part 2. Frequency and cooling rate dependence of glass transition from temperature modulated DSC Fulltext Access 7 Pages 2005
Determination of the number of unpaired electrons in metal-complexes. A comparison between the Evans' method and susceptometer results Fulltext Access 7 Pages 2005
Mechanisms of antioxidant activity: The DFT study of hydrogen abstraction from phenol and toluene by the hydroperoxyl radical Fulltext Access 7 Pages 2005
Chemisorption of SO2 on graphite surface: A theoretical ab initio and ideal lattice gas model study Fulltext Access 7 Pages 2005
DNA effects upon the reaction between acetonitrile pentacyanoferrate (II) and ruthenium pentammine pyrazine: Kinetic and thermodynamic evidence of the interaction of DNA with anionic species Fulltext Access 7 Pages 2005
A combined theoretical and experimental investigation about the influence of the dopant in the anionic electropolymerization of α-tetrathiophene Fulltext Access 7 Pages 2005
Excited state properties of cross-conjugated 1,2- and 1,3-distyrylbenzene and some aza-analogues Fulltext Access 7 Pages 2005
Barrier-less knock-on conduction in ion channels: peculiarity or general mechanism? Fulltext Access 7 Pages 2005
Molecular complexes of organo-metallic molecules with rare gases: the rotational spectrum of difluorodimethylsilane-argon Fulltext Access 7 Pages 2005
Reduced-dimensionality quantum reactive scattering calculations of the C(3P)Â +Â C2H2 reaction on a new potential energy surface Fulltext Access 7 Pages 2005
Colored thermal noise driven dynamical system in the presence and absence of non-equilibrium constraint: time dependence of information entropy flux and entropy production Fulltext Access 7 Pages 2005
Comparison of the size of excitonic effects in molecular Ï systems as measured by core and valence spectroscopies Fulltext Access 7 Pages 2005
Comparison of 17O spin-lattice relaxation solid state NMR studies of pure and doped ices Fulltext Access 7 Pages 2005
Synthesis, structure, thermal and mechanical properties of nanocomposites based on linear polymers and layered silicates modified by polymeric quaternary ammonium salts (ionenes) Fulltext Access 7 Pages 2005
Softening of the potential-energy surface in polymer electrolytes on the addition of nanoparticles Fulltext Access 7 Pages 2005
Low frequency enzyme dynamics as a function of temperature and hydration: A neutron scattering study Fulltext Access 7 Pages 2005
Neutron spectroscopy of deuterated substitutes and DFT modeling vibrational spectra of methanol clusters Fulltext Access 7 Pages 2005
The role of water in the initial steps of methanol oxidation on Pt(1Â 1Â 1) Fulltext Access 7 Pages 2005
Control and measurement of a non-resonant Raman wavepacket using a single ultrashort pulse Fulltext Access 7 Pages 2005
Giant fluctuations of second harmonic generation on nanostructured surfaces Fulltext Access 7 Pages 2005
Mapping the local reaction kinetics by PEEM: CO oxidation on individual (100)-type grains of Pt foil Fulltext Access 7 Pages 2005
Structure formation in poly(ethylene terephthalate) upon annealing as revealed by microindentation hardness and X-ray scattering Fulltext Access 7 Pages 2005