Vibrational frequencies and structural determination of methylthiogermane Fulltext Access 5 Pages 2005
An improved algorithm of fixed-node quantum Monte Carlo method with self-optimization process Fulltext Access 5 Pages 2005
Calculations of two-photon absorption cross-sections of stibene and bis (styryl) benzene derivatives by means of TDDFT-SOS method Fulltext Access 5 Pages 2005
Hydrogen bondings in deoxynivalenol (DON) conformations-a density functional study Fulltext Access 5 Pages 2005
One-range addition theorems for derivatives of integer and noninteger u Coulomb-Yukawa type central and noncentral potentials and their application to multicenter integrals of integer and noninteger n Slater orbitals Fulltext Access 5 Pages 2005
A concealed difference between the structure-dependence of Dewar and topological resonance energy Fulltext Access 5 Pages 2005
New potential high-energy materials: Oxadiaziridine, N2H2O. High-level calculations Fulltext Access 5 Pages 2005
The electron localization function (ELF) and its relatives: interpretations and difficulties Fulltext Access 5 Pages 2005
The use of momentum-space descriptors for predicting octanol-water partition coefficients Fulltext Access 5 Pages 2005
Density functional study on intramolecular dehydro Diels-Alder reactions of conjugated enynes Fulltext Access 5 Pages 2005
A DFT study of SN2 and E2 reactions of butylhalides on zeolite Y: The effect of the leaving group Fulltext Access 5 Pages 2005
A quantum chemical study on structure of cocrystal of triphenylphosphine oxide and hydroquinone Fulltext Access 5 Pages 2005
Substituent effects on long-range interactions in the β-sheet structure of oligopeptides Fulltext Access 5 Pages 2005
Ï/Ï* and Ï/Ï* Two-center three-electron bonding in complexes formed between charged thiocyanate and X radicals (X=Cl, Br, I and SCN) Fulltext Access 5 Pages 2005
Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-O-methylhydroxylamin by density functional theory and ab initio Hartree-Fock calculations Fulltext Access 5 Pages 2005
The effect of line-mixing in CO2 near 15 μm on the emission of Mars atmosphere Fulltext Access 5 Pages 2005
Computational study of tetrasilylcyclobutadiene dianion and its dilithium salt. 6e-6c Three-dimensional aromaticity Fulltext Access 5 Pages 2005
Farnesyltransferase: Theoretical studies on peptide substrate entrance-thiol or thiolate coordination? Fulltext Access 5 Pages 2005
Density functional theory calculations on η5-monocyclopentadienylnitrilecobalt complexes concerning their second-order nonlinear optical properties Fulltext Access 5 Pages 2005
Molecular simulations of nitrogen adsorption in pure silica MCM-41 materials Fulltext Access 5 Pages 2005
Oxygen-oxygen bond dissociation enthalpies of di-tert-butyl peroxide and di-trifluoromethyl peroxide Fulltext Access 5 Pages 2005
A theoretical study on the solvent-assisted proton transfer in 5-hydroxyisoxazole Fulltext Access 5 Pages 2005
Why N-methyleneformamide, CH2N-CHO, prefers gauche-conformation? A DFT/NBO study Fulltext Access 5 Pages 2005
A two-dimensional potential function for bent hydrogen bonded systems. II-6-hydroxy-2-formylfulvene Fulltext Access 5 Pages 2005
The characteristics and the relative conservation rules of the environment time-space with periodic symmetry Fulltext Access 5 Pages 2005
Resonance assisted hydrogen bonding and dynamic mechanism for crystal disorder in the enolic form of acetylacetone: a theoretical analysis Fulltext Access 5 Pages 2005
Density functional theory analysis of dimethylphosphate hydrolysis: effect of solvation and nucleophile variation Fulltext Access 5 Pages 2005
Hetero-atom stabilization of zwitterionic non-Kekulé molecules: A DFT study on energy gaps between zwitterionic singlet and biradical triplet states Fulltext Access 5 Pages 2005
Anomalous behavior of conductivity of the confined Q1D electron system over liquid helium Fulltext Access 5 Pages 2005
A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions Fulltext Access 5 Pages 2005
Characterization of liquid behaviour by means of local density fluctuations Fulltext Access 5 Pages 2005
Nuclear magnetic resonance and molecular dynamics simulation study on the reorientational relaxation of solutes in supercritical methanol Fulltext Access 5 Pages 2005
Application of the time-resolved spectroscopy on the photo-dissociation dynamics of disulfide compounds in supercritical fluids Fulltext Access 5 Pages 2005
Reorientational motion and volumetric behavior in the binary mixtures of 4-cyano-4â²-pentylbiphenyl and triphenylphosphite Fulltext Access 5 Pages 2005
Tracer and mutual diffusion of nonionic and ionic mixed micellar systems: octa- and hexa-ethylene glycol monododecyl ether and long-chain ionic surfactants Fulltext Access 5 Pages 2005
Effects of alkyl chain on transport properties in 1-alkyl-3-methylimidazolium hexafluorophosphates Fulltext Access 5 Pages 2005
Novel indirect spectrophotometric methods for determination of phosphate and arsenate using polyoxometalates and micellar medium Fulltext Access 5 Pages 2005
Raman spectroscopic study on the enthalpy of conformational change of N,N-dimethylpropionamide bound to calcium ion Fulltext Access 5 Pages 2005
Apparent molar volumes of divalent transition metal bromides in dimethyl sulfoxide solutions Fulltext Access 5 Pages 2005
Thermodynamic investigation of the orthophosphoric acid-N,N-dimethylformamide system Fulltext Access 5 Pages 2005
Heat capacities and volumes of nitromethane-methanol and propylene carbonate-methanol mixtures at 298.15 K Fulltext Access 5 Pages 2005
Comparison of enthalpy and apparent molar volume data on nucleating lysozyme solution at various Li2SO4, MgCl2 and (NH4)2SO4 concentrations Fulltext Access 5 Pages 2005
Determination of activity coefficients for NH4Cl in 1-propanol/water mixed solvents by potentiometric measurements Fulltext Access 5 Pages 2005
Quantum computation of the thermodynamics, structural and transport properties of Lennard-Jones liquid systems: The Feynman-Hibbs approach Fulltext Access 5 Pages 2005
Dielectric and 13C NMR studies of hydrogen-bonded binary systems of methanol + ketones Fulltext Access 5 Pages 2005
Application of the extended real associated solution theory to excess molar enthalpies and excess molar volumes of binary mixtures of (benzene or 1-alkanol + quinoline) Fulltext Access 5 Pages 2005
Study of NMR spin-lattice relaxation mechanism and mutual viscosity in some substituted alcohols Fulltext Access 5 Pages 2005
Dielectric relaxation study of substituted nicotinates and their ternary mixtures Fulltext Access 5 Pages 2005
1H NMR studies of aqueous solutions of some n-alkoxyethanols (C1Em, m=1,2,3) or polyethers (C1EmC1, m=1,2,3,4) at 298.15 K Fulltext Access 5 Pages 2005
Millimeter and submillimeter wave rotational spectrum of pyridine in the ground and excited vibrational states Fulltext Access 5 Pages 2005
Theoretical study on the temperature influences on the insertion reactions of singlet phosphinidenes XP(X=H, Li, F, Cl, OH, SH) with polar hydrogen chloride Fulltext Access 5 Pages 2005
First principles study of the structures, electronic states and stabilities of AlnCu (n=2-7) clusters Fulltext Access 5 Pages 2005
The submillimeter-wave spectrum of the chloromethyl radical, CH2Cl, in the ground vibronic state Fulltext Access 5 Pages 2005
Nitrogen- and water-broadening coefficient measurements in the AË2Aâ²âXË2Aâ³ 000-000 band of HO2 using high-resolution diode laser two-tone frequency modulation spectroscopy Fulltext Access 5 Pages 2005
Microwave spectra of the 35Cl and 37Cl isotopomers of dichloromethylene: Nuclear quadrupole-, spin-rotation-, and nuclear shielding constants from the hyperfine structures of rotational lines Fulltext Access 5 Pages 2005
The C1Î u state of Na2 revisited: A comprehensive study by polarization labeling spectroscopy technique Fulltext Access 5 Pages 2005
Precise Lamb-dip measurements of millimeter and submillimeter wave rotational transitions of 16O12C32S Fulltext Access 5 Pages 2005
Collision-induced first overtone band of D2 in binary mixtures D2-X where X is Ar, Kr, and Xe Fulltext Access 5 Pages 2005
Rotational spectra of the deuterated carbon chain molecules: C3D, C4D, C3HD, and C4HD Fulltext Access 5 Pages 2005
Study of inclusion complex formation between a homologous series of n-alkyltrimethylammonium bromides and β-cyclodextrin, using conductometric technique Fulltext Access 5 Pages 2005
Langevin equation method for the rotational Brownian motion and orientational relaxation in liquids: spherical top molecules Fulltext Access 5 Pages 2005
Activity coefficients for NH4Cl in ethanol-water mixed solvents by electromotive force measurements Fulltext Access 5 Pages 2005
Investigation on NiO solubility in binary and ternary molten alkali metal carbonates containing additives Fulltext Access 5 Pages 2005