Quantum chemical studies on acidity-basicity behaviours of some substituted pyridine derivatives Fulltext Access 6 Pages 2006
The suppressed reactivity of pyridine towards electrophiles as a result of an interplay between intra- and intermolecular interactions Fulltext Access 6 Pages 2006
Comparison studies of fullerenes C72, C74, C76 and C78 by tight-binding Monte Carlo and quantum chemical methods Fulltext Access 6 Pages 2006
Emission energies and photophysical properties of ladder oligo(p-aniline)s Fulltext Access 6 Pages 2006
Polynomial expansion of basis sets: Alternatives to fully optimized exponents Fulltext Access 6 Pages 2006
DFT investigation of structures of nitrosamine isomers and their transformations in gas phase Fulltext Access 6 Pages 2006
A quantitative insight into the 'amphiphilicity' of covalently-bonded halogens from ab initio calculations Fulltext Access 6 Pages 2006
Theoretical studies of C-NH2 bond dissociation energies for some amino compounds Fulltext Access 6 Pages 2006
Investigating interactions between HIV-1 gp41 and inhibitors by molecular dynamics simulation and MM-PBSA/GBSA calculations Fulltext Access 6 Pages 2006
Structure, stability and chemical bonding character of covalent boron azides BX(N3)2 (X=F, Cl, Br) Fulltext Access 6 Pages 2006
Monte carlo investigations of intermolecular interactions in water-amide mixtures Fulltext Access 6 Pages 2006
Effect of substitution of electron-donating and -withdrawing groups on the stability of flavin-diaminepyridine complexes-a density functional theory study Fulltext Access 6 Pages 2006
Theoretical study on the stability of the novel B32 isomers and their metal-poly-boron MB32 cluster Fulltext Access 6 Pages 2006
Solvent effect on the type (red-shifted or blue-shifted) of hydrogen bond Fulltext Access 6 Pages 2006
Theoretical study on conformational conversion of cyclohexane inside two cylindrical molecular capsules Fulltext Access 6 Pages 2006
Theoretical study of the gas-phase acidity and aromaticity of a novel derivative of nitrogen squaric acid Fulltext Access 6 Pages 2006
Determination modified enthalpy of formation of straight alkyl-chained carboxylic acids and esters Fulltext Access 6 Pages 2006
A computational study of Grubbs-type catalysts: Structure and application in the degenerate metathesis of ethylene Fulltext Access 6 Pages 2006
The role of water on the acid-promoted E/Z isomerization of oximes in aqueous solution Fulltext Access 6 Pages 2006
Why WrbA is weaker than flavodoxin in binding FMN. A molecular modeling study Fulltext Access 6 Pages 2006
A quantum-mechanical study on the complexation of β-cyclodextrin with quercetin Fulltext Access 6 Pages 2006
Structural and electronic properties of BPA-fructose complex used in boron neutron capture therapy Fulltext Access 6 Pages 2006
The deconjugation effect in allyle ions under influence of an approaching reagent Fulltext Access 6 Pages 2006
DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge Fulltext Access 6 Pages 2006
Activation energy calculation for the retro-ene elimination reaction of propylene from diallyl ether Fulltext Access 6 Pages 2006
A computational study of the stability ratios of spherical coloidal particles Fulltext Access 6 Pages 2006
Effect of the Si/Al distribution on the UV-vis spectrum of propene-zeolite system. A theoretical approach Fulltext Access 6 Pages 2006
Isospectral potentials: Special functions partners and factorization operators Fulltext Access 6 Pages 2006
Competition between inter- and intra- molecular energy exchanges in a simple quantum model of a dimer Fulltext Access 6 Pages 2006
Density functional studies on the reagents Me3AsX2 (where XÂ =Â F, Cl, Br and I) in the gas phase and in solution Fulltext Access 6 Pages 2006
Hydrogen bonds in alcohols:water complexes: A theoretical study about new intramolecular interactions via CHELPG and AIM calculations Fulltext Access 6 Pages 2006
(Hyper)polarizability dependence on the interatomic distance of N4 (Td): Fourth order polynomials and third order derivatives Fulltext Access 6 Pages 2006
A new strategy of enhancing two-photon absorption in benzothiazole-containing fluorene molecules: Introduction of auxiliary donor-acceptor effects Fulltext Access 6 Pages 2006
Ab initio MO study on the S1 â S0 origin transition energies of polychlorodibenzofurans (PCDFs) Fulltext Access 6 Pages 2006
Theoretical study of the intramolecular hydrogen bonds of aromatic peroxy radicals from OH-toluene reactions Fulltext Access 6 Pages 2006
Theoretical studies on the reactions of NO2 with CH3SO, CH3SS, CH3SO2 and CH3S(S)O Fulltext Access 6 Pages 2006
Novel 1,5-difluoropenta-1,4-diyn-3-one, its sulfur and selenium analogues: MP2 and DFT gas phase study of their molecular structures and vibrational spectra Fulltext Access 6 Pages 2006
Effects of wave function modifications on calculated carbon-carbontriple bond lengths Fulltext Access 6 Pages 2006
Effect of branching of cyclo-olefin copolymers and polycarbonate polymers on mechanical and optical properties: Ab initio and molecular simulation study Fulltext Access 6 Pages 2006
Structural identification of a novel thioredoxin SoxS: Prediction of the function in the process of transport of reductants during sulfur oxidation by the novel global sulfur oxidation reaction cycle Fulltext Access 6 Pages 2006
Substituent effect of halogen (F, Cl and Br) on uracil tetrad: A theoretical study Fulltext Access 6 Pages 2006
Mean distance of closest approach of ions: Sodium salts in aqueous solutions Fulltext Access 6 Pages 2006
Specific salt effects on energy transfer reactions from [Tb(2,6-pyridinedicarboxylate)3]3â to Co(III) complexes in aqueous solutions Fulltext Access 6 Pages 2006
Solvation of LiBF4 in carbonate based mixed solvents: A volumetric study Fulltext Access 6 Pages 2006
Thermodynamic and transport behaviour of binary liquid mixtures of benzyl alcohol with monocyclic aromatics at 303.15 K Fulltext Access 6 Pages 2006
Hofmeister specific-ion effects on enzyme activity and buffer pH: Horseradish peroxidase in citrate buffer Fulltext Access 6 Pages 2006
The effect of dielectric medium on p-n-decyloxybenzoic acid (10OBAC) at nematic-isotropic transition temperature-A statistical analysis based on computer simulation Fulltext Access 6 Pages 2006
Local intermolecular structure and dynamics in binary supercritical solutions. A molecular dynamics simulation study of methane in carbon dioxide Fulltext Access 6 Pages 2006
17O NMR relaxation study of dynamics of water molecules in aqueous mixtures of methanol, ethanol, and 1-propanol over a temperature range of 283-403 K Fulltext Access 6 Pages 2006
Examination of numerical accuracy on fragment-DFT calculations with integral values of total electron density functions Fulltext Access 6 Pages 2006
Binary and ternary complexes of copper(II) with N-phosphonomethylglycine and valine Fulltext Access 6 Pages 2006
Study of correlation factors and dipolar excess free energies of esters in benzene Fulltext Access 6 Pages 2006
Excess molar volumes and viscosities for binary mixtures of alkoxypropanols with 1-alkanols at 298.15 K Fulltext Access 6 Pages 2006
Deriving analytical expressions for the state dependencies of the effective pair potential parameters using VIM theory Fulltext Access 6 Pages 2006
Molecular spectroscopic studies of charge transfer complexes of thiourea derivatives with benzoquinones Fulltext Access 6 Pages 2006
Miscibility of lactylated monoacylesters of propylene glycol with charged bilayer-forming colipids in aqueous solution Fulltext Access 6 Pages 2006
Dielectric relaxation studies of alkanols solubilized by sodium dodecyl sulphate aqueous solutions Fulltext Access 6 Pages 2006
Molecular dynamics simulation of GM1 gangliosides embedded in a phospholipid membrane Fulltext Access 6 Pages 2006
Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature Fulltext Access 6 Pages 2006
X-ray diffraction study of water confined in activated carbon pores over a temperature range of 228-298Â K Fulltext Access 6 Pages 2006
Estimation of de-deuteriation energies of lanthanum and uranium trihalides in heavy water Fulltext Access 6 Pages 2006
Co-adsorption NO and organic molecules on Cu+ sites in zeolites: Quantum chemical DFT calculations Fulltext Access 6 Pages 2006
Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach Fulltext Access 6 Pages 2006
Experimental and computational studies of the regioselective protection of hydantoins using anhydride Fulltext Access 6 Pages 2006
Relationship between electrophilicity and spin-philicity of divalent and monovalent species of group 14 and 15 elements Fulltext Access 6 Pages 2006
The reaction of electrophiles with models of iron-iron hydrogenase: A switch in regioselectivity Fulltext Access 6 Pages 2006
Actinide(III) and lanthanide(III) complexes with nitrogen ligands: Counterions and ligand substituent effects on the metal-ligand bond Fulltext Access 6 Pages 2006
Third-order generalized Van Vleck perturbation theory study of the ground and lowest excited states of C2 Fulltext Access 6 Pages 2006
Studies of the [Cr(CN)5NO]3â and [Cr(NH3)5NO]2+ complex ions via density functional theory Fulltext Access 6 Pages 2006
Quantum calculation of transition probabilities, cross sections and thermal rate constant for the H++LiH(v,j) inelastic scattering Fulltext Access 6 Pages 2006
Theoretical study on mechanism and rate constants for BN-barrelene stepwise hydrogenation reactions Fulltext Access 6 Pages 2006
Functionalization of carbon nanotubes with oligonucleotide in solutions - Production of nanotube chips Fulltext Access 6 Pages 2006
The carbonyl insertion reaction of ethylCo(CO)n(PH3)4ân and vinylCo(CO)n(PH3)4ân: A detailed DFT study Fulltext Access 6 Pages 2006
DFT studies and vibrational spectra of trans 1,2-bis(4-pyridyl)ethylene and its zinc(II)halide complexes Fulltext Access 6 Pages 2006
The first hyperpolarizabilities of hemicyanine cationic derivatives studied by finite-field (FF) calculations Fulltext Access 6 Pages 2006
Probing the mechanism of Morita-Baylis-Hillman reaction in dichloromethane by density functional theory Fulltext Access 6 Pages 2006
Vibrational analysis of the inelastic neutron ascattering spectra of electron donor-acceptor complexes. II. Tetracyanoethylene-perylene by electronic structure calculations Fulltext Access 6 Pages 2006
Intermediate Hamiltonian coupled cluster methods: meV accuracy for alkaline earth transition energies Fulltext Access 6 Pages 2006
Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications Fulltext Access 6 Pages 2006
A molecular orbital explanation of bond distance variation caused by hydrogen bond formation Fulltext Access 6 Pages 2006