DFT study of ground state proton transfer in 2-pyridone/2-hydroxypyridine-ammonia clusters Fulltext Access 9 Pages 2005
The photoinduced ring opening reaction of benzo(2H)chromenes: a kinetic and thermodynamic approach Fulltext Access 9 Pages 2005
Fluorocarbonyl oxide: CASSCF/CASPT2 study of structure, cis effect and unimolecular decomposition paths Fulltext Access 9 Pages 2005
Mapping the many-electron generalised spin-exchange Hamiltonian to accurate post-HF calculations Fulltext Access 9 Pages 2005
A compact formulation for multi-component transport coefficients in gas mixtures Fulltext Access 9 Pages 2005
Modeling of biliverdin reduction process: regio-specificity and H-bonding Fulltext Access 9 Pages 2005
On temperature- and space-dimension dependent matter agglomerations in a mature growing stage Fulltext Access 9 Pages 2005
Further investigation about Lagrangian theorem-based density functional approximation: test by non-uniform polymer melt Fulltext Access 9 Pages 2005
Ab initio and experimental study of the K-shell spectra of 2,5-dihydrofuran Fulltext Access 9 Pages 2005
Modeling of decoherence and dissipation in nonadiabatic photoreactions by an effective-scaling nonsecular Redfield algorithm Fulltext Access 9 Pages 2005
Theoretical study of hyperfine coupling constants of uracil, cytosine and their halogenated derivatives in triplet state Fulltext Access 9 Pages 2005
Direct determination of pair potential energy function from extended law of corresponding states and calculation of thermophysical properties for H2-He Fulltext Access 9 Pages 2005
Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study Fulltext Access 9 Pages 2005
Chemical and photophysical properties of AuI, AuII, AuIII, and AuI-dimer complexes Fulltext Access 9 Pages 2005
Vibronic effects in pathways of photochemistry and vibrational relaxation Fulltext Access 9 Pages 2005
Model for power-law statistics in blinking photoluminescence of single semiconductor nanocrystals Fulltext Access 9 Pages 2005
Spectroscopy and photophysics of flavin related compounds: Riboflavin and iso-(6,7)-riboflavin Fulltext Access 9 Pages 2005
Energy-level calculations for the 5f26d1 configuration of U3+ in Cs2NaYCl6 single crystals Fulltext Access 9 Pages 2005
How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? Fulltext Access 9 Pages 2005
Time-resolved spectroscopic characterization of photo-induced valence tautomerism for a cobalt-dioxolene complex Fulltext Access 9 Pages 2005
Electronic structures and band gaps of chains and sheets based on phenylacetylene units Fulltext Access 9 Pages 2005
Model studies of spectral and photophysical characteristics of donor-acceptor-polyenes: dimethylamino-cyano-diphenylbutadiene 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
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
Study of formation equilibria between [70]fullerene and a series of anisole by NMR spectrometric method Fulltext Access 9 Pages 2005
Electronic structure and geometry optimization of nanoparticles Fe2C, FeC2, Fe3C, FeC3 and Fe2C2 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
On the influence of non-additive interactions on the optical properties of the selected subsystems of crystalline urea Fulltext Access 9 Pages 2005
Intramolecular proton transfer and tunnelling reactions of hydroxyphenylbenzoxazole derivatives in Xenon at 15 K 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
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
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
Two-dimensional lattice Monte Carlo simulation of the compatibility of A/B/functionalized A ternary polymer mixtures coupled with chemical reaction Fulltext Access 9 Pages 2005
Monte-Carlo simulations of geminate electron-hole pair dissociation in a molecular heterojunction: a two-step dissociation mechanism Fulltext Access 9 Pages 2005
Low voltage electrodeposition of CNx films and study of the effect of the deposition voltage on bonding configurations Fulltext Access 9 Pages 2005
Combining resonant/non-resonant processes: Nanometer-scale iron-based material preparation via CO2 laser pyrolysis Fulltext Access 9 Pages 2005
Point defect production by ultrafast laser irradiation of alkali-containing silica glasses and alkali halide single crystals Fulltext Access 9 Pages 2005
Characterization of copper indium ditelluride/electrolyte interface utilizing electrochemical impedance spectroscopy Fulltext Access 9 Pages 2005
Magic behavior and bonding nature in hydrogenated aluminum nitride clusters Fulltext Access 9 Pages 2005
Microstructure and oxidation of hot-dip aluminized titanium at high temperature Fulltext Access 9 Pages 2005
RETRACTED: Pore size control of Pitch-based activated carbon fibers by pyrolytic deposition of propylene Fulltext Access 9 Pages 2005
Adsorption and diffusion of cyclopentane in silicalite-1: a thermodynamic and kinetic study Fulltext Access 9 Pages 2005
Photoluminescence and characteristics of terbium-doped AlN film prepared by magnetron sputtering Fulltext Access 9 Pages 2005
Lattice model studies of CO oxidation kinetic oscillation over nano-scaled Pt particle: Effect of temperature variation and diffusion Fulltext Access 9 Pages 2005
Equilibrated thermodesorption studies of adsorption of n-hexane and n-heptane on zeolites Y, ZSM-5 and ZSM-11 Fulltext Access 9 Pages 2005
On the ways of generalization of adsorption kinetic equations for the case of energetically heterogeneous surfaces Fulltext Access 9 Pages 2005
Theoretical study of the influence of laser-induced defects on the adsorption of gases on solid surfaces Fulltext Access 9 Pages 2005
Surface topography problem and argon adsorption on crystalline faces: Monte-Carlo and lattice-gas model simulations Fulltext Access 9 Pages 2005
Thermal stability and surface acidity of mesoporous silica doubly doped by incorporation of sulfate and zirconium ions Fulltext Access 9 Pages 2005
Factors affecting phase and height contrast of diblock copolymer PS-b-PEO thin films in dynamic force mode atomic force microscopy Fulltext Access 9 Pages 2005
Inhibiting effects of some oxadiazole derivatives on the corrosion of mild steel in perchloric acid solution Fulltext Access 9 Pages 2005
XPS identification of surface-initiated polymerisation during monomer transfer moulding of poly(É-caprolactone)/Bioglass® fibre composite Fulltext Access 9 Pages 2005
Corrosion inhibition of iron in acidic solutions by alkyl quaternary ammonium halides: Correlation between inhibition efficiency and molecular structure Fulltext Access 9 Pages 2005
A XPS investigation of SO2 adsorption on ceria-zirconia mixed-metal oxides Fulltext Access 9 Pages 2005
The direct l-type resonance spectrum of CF3CCH in the vibrational state ν10 = 2 Fulltext Access 9 Pages 2005
A new method for the calculation of two-pulse time- and frequency-resolved spectra Fulltext Access 9 Pages 2005
Intramolecular electron transfer in cyclopeptide involving tryptophan and tyrosine and corrected two-sphere model for solvent reorganization energy Fulltext Access 9 Pages 2005
Sub-micron scale patterning using femtosecond laser and self-assembled monolayers interaction Fulltext Access 9 Pages 2005
X-ray photoelectron spectroscopy characterization of composite TiO2-poly(vinylidenefluoride) films synthesised for applications in pesticide photocatalytic degradation Fulltext Access 9 Pages 2005
The study of the influence of uniaxial stress on impurity complexes in silicon Fulltext Access 9 Pages 2005
Characterization and performances of an Algerian diatomite-based gas chromatography support Fulltext Access 9 Pages 2005
Model of the absorption variation during pulsed laser heating applied to welding of electronic Au/Ni-coated Cu-leadframes Fulltext Access 9 Pages 2005
Inhibitive action of two bipyrazolic isomers towards corrosion of steel in 1Â M HCl solution Fulltext Access 9 Pages 2005
Formation of vacancy islands tailored by Pt nanocrystallites and Ar+ sputtering on TiO2(1Â 1Â 0) surface Fulltext Access 9 Pages 2005
Monte Carlo simulation of interactions between energetic electron and cellulose film Fulltext Access 9 Pages 2005
Corrosion inhibition of pure iron in 0.5Â M H2SO4 solutions by ethanolamines Fulltext Access 9 Pages 2005
Laser interaction in sol-gel based materials-3-D lithography for photonic applications Fulltext Access 9 Pages 2005
Effect of sub-micrometer polymer gratings generated by two-beam interference on surface plasmon resonance Fulltext Access 9 Pages 2005
Multiple-layer laser direct writing metal deposition in electrolyte solution Fulltext Access 9 Pages 2005
A comparative study of wire feeding and powder feeding in direct diode laser deposition for rapid prototyping Fulltext Access 9 Pages 2005
In situ studies of complex PLD-grown films using hard X-ray surface diffraction Fulltext Access 9 Pages 2005
Langmuir-Blodgett and Langmuir-Schaefer films of homoleptic and heteroleptic phthalocyanine complexes as voltammetric sensors: Fulltext Access 9 Pages 2005