Conformations of stereoisomer furyl- and/or phenyl-substituted propenoic acid methyl esters-a computational study Fulltext Access 7 Pages 2005
DFT and ab initio direct dynamics study on the reaction of H2 loss reaction from H2BNH2 Fulltext Access 7 Pages 2005
Direct dynamics studies on the hydrogen abstraction reactions CF3O+CH4(CD4)âCF3OH(CF3OD)+CH3(CD3) Fulltext Access 7 Pages 2005
QSPR modeling of adsorption coefficient Koc of alkyl(1-phenylsulfonyl) cycloalkane-carboxylates on soil and sediments using MLSER model and ab initio Fulltext Access 7 Pages 2005
MP2 study of substituent effects of 2-substituted alkyl ethyl methylcarbamates in homogeneous, unimolecular gas phase elimination reaction Fulltext Access 7 Pages 2005
Cyclic triamines as potential high energy materials. Thermochemical properties of triaziridine and triazirine Fulltext Access 7 Pages 2005
Computer-aided design of potential anti-HIV-1 non-nucleoside reverse transcriptase inhibitors by contraction of β-ring in TIBO derivatives Fulltext Access 7 Pages 2005
Prediction of Pgp-ATPase interaction and rhodamine 123 efflux inhibitory activities of propafenone analogs using PLS statistics Fulltext Access 7 Pages 2005
Density functional theory study of the hydrogen bonding interaction of the dimers of formylhalide Fulltext Access 7 Pages 2005
Theoretical study of chiral discrimination in the hydrogen bonding complexes of lactic acid and hydrogen peroxide Fulltext Access 7 Pages 2005
Ab initio investigation on blue shift and red shift of C-H stretching vibrational frequency in NH3â¯CHnX4-n (n=1,3, X=F, Cl, Br, I) complexes Fulltext Access 7 Pages 2005
Ab initio study of coinage metal telluride clusters (M2Te)n (M=Cu, Ag, Au; n=2, 3) Fulltext Access 7 Pages 2005
A DFT study of monophosphate complexes of iron (III) Fe(H2PO4)(H2O)m2+ (m=3, 4, 5) Fulltext Access 7 Pages 2005
Theoretical study on the reaction of VS+ (3Σâ, 1Î) with COS in the gas phase Fulltext Access 7 Pages 2005
Molecular and electronic properties of HIV-1 protease inhibitor C60 derivatives as studied by the ONIOM method Fulltext Access 7 Pages 2005
Quantitative evaluation of resonance interaction: monosubstituted 1,3-butadienes Fulltext Access 7 Pages 2005
Ab initio calculated structures of conformers for 1,3-dimethoxy-p-tert-butylcalix[4]crown-5-ether complexed with potassium cation Fulltext Access 7 Pages 2005
Theoretical and experimental investigations on the structure and vibrational spectra of 4-{[(1Z)-1-methyl-3-oxobut-1-enyl]amino}benzoic acid Fulltext Access 7 Pages 2005
Monte Carlo simulation study for QSPR of solvent effect on the selectivity of 18-crown-6 between Gd3+ and Yb3+ ions Fulltext Access 7 Pages 2005
Quantum chemical studies on inhibition effect of amino acids and hydroxy carboxylic acids on pitting corrosion of aluminium alloy 7075 in NaCl solution Fulltext Access 7 Pages 2005
Influence of fluorine substitution in nitrosoethylene and their vibrational spectra, calculated with Møller-Plesset perturbation theory of second order Fulltext Access 7 Pages 2005
Mechanistic and dynamic investigations for multi-channel reaction of CH3O2+NO Fulltext Access 7 Pages 2005
DFT critical points of the internal rotation potential energy surface and infrared spectra of the [1H], [2H] 2,5-pyrazinedicarboxamide Fulltext Access 7 Pages 2005
Effective atomic numbers for CoCuNi alloys using transmission experiments Fulltext Access 7 Pages 2005
Backward Monte Carlo simulation for apparent directional emissivity of non-isothermal semitransparent slab Fulltext Access 7 Pages 2005
Solution of the SN radiative transfer equation in an inhomogeneous plane-parallel atmosphere by the decomposition method Fulltext Access 7 Pages 2005
Determination of trace elements in cole (Brassica oleraceae var. acephale) at Trabzon region in Turkey Fulltext Access 7 Pages 2005
Alloying effects on Kβ/Kα intensity ratios and electrical properties in Cd1âxZnxS semi-conductor alloys Fulltext Access 7 Pages 2005
The effect of duration of diffusion on Ag diffusion coefficients in YBa2Cu3O7 Fulltext Access 7 Pages 2005
Study on Z dependence of partial and total mass attenuation coefficients Fulltext Access 7 Pages 2005
Theoretical investigation of carbazole derivatives as hole-transporting materials in OLEDs Fulltext Access 7 Pages 2005
Fast intramolecular proton transfer in 2-(hydroxyaminomethylidene)-indan-1,3-dione Fulltext Access 7 Pages 2005
Stability of the tin analogues of isocyanic acid, [HNSnO], and its isomers: a computational study Fulltext Access 7 Pages 2005
Theoretical investigation of electro-luminescent properties in red emission DCM, DCJ, RED and DAD derivatives Fulltext Access 7 Pages 2005
Vibrational frequencies and structural determination of fluorine nitrate Fulltext Access 7 Pages 2005
A novel field of ab initio studies: complexation of simple anions within neutral cryptands Fulltext Access 7 Pages 2005
Vibrational frequencies and structural determination of trimethylsilylcyanide Fulltext Access 7 Pages 2005
A DFT study of propylene polymerization using neutral salicyladiminato nickel(II) and palladium(II) as catalysts Fulltext Access 7 Pages 2005
Studies on the structural properties of iodine-containing complexes: DFT calculations for IO-H2O and HOI-H2O systems Fulltext Access 7 Pages 2005
Theoretical investigations on reaction mechanisms of artemisinin compounds: effect of structure on kinetic energy profile and antimalarial activity Fulltext Access 7 Pages 2005
Molecular electrostatic potentials and electron densities in nitrotriprismanes Fulltext Access 7 Pages 2005
DFT study of the fixation of CO by SPS-based pincer Rh(I) and Ir(I) complexes: Regioselectivity and reactivity Fulltext Access 7 Pages 2005
Quantum chemical study of group 14 elements pentacoordinated derivatives-metallatranes Fulltext Access 7 Pages 2005
Product stabilization in the enzymatic activation of coenzyme B12: a molecular modeling study Fulltext Access 7 Pages 2005
Density functional theory study of the hydrogen bonding interaction of 1:1 complexes of formamide with cysteine Fulltext Access 7 Pages 2005
Theoretical study of low-lying states in phosphorus-containing carbon chains PC2nP Fulltext Access 7 Pages 2005
A theoretical investigation on the Cr(H2O)n0,1+(n=1-4) clusters by density functional theory methods Fulltext Access 7 Pages 2005
Calculation of sequential hydrogen atom binding energies on a model lithium cluster Fulltext Access 7 Pages 2005
Computational study on the relative stability and formation distribution of 76 polychlorinated naphthalene by density functional theory Fulltext Access 7 Pages 2005
On the use of the MNDO-d semiempirical method for the structural study of chlorophyll b and anhydrous chlorophyll b dimer Fulltext Access 7 Pages 2005
Computational investigation of the nucleophilic reaction between methylthiolate and 4-bromo-3-methylamino-isothiazole 1,1-dioxide Fulltext Access 7 Pages 2005
Geometric structures and properties of Mgm+Hen (m=1, 2; n=1-10) clusters: Ab initio studies Fulltext Access 7 Pages 2005
Meso-β doubly linked and meso-meso, β-β, β-β triply linked oligoporphyrin molecular tapes as potential non linear optical (NLO) materials: quantum chemical calculations Fulltext Access 7 Pages 2005
RETRACTED: Computational study of hydrogen-bonded complexes of the pyrimidinic bases of RNA and l-leucine Fulltext Access 7 Pages 2005
Theoretical studies of oxygen atom transfer from flavin to electron-rich substrates Fulltext Access 7 Pages 2005
Evaluation of N-H bond dissociation energies in some amides using ab initio and density functional methods Fulltext Access 7 Pages 2005
The influence of aniline and its derivatives on the corrosion behaviour of copper in acid solution: a theoretical approach Fulltext Access 7 Pages 2005
Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study Fulltext Access 7 Pages 2005
Ab initio study of the magnetic coupling in oxalato-bridged dinuclear Ni(II) complexes Fulltext Access 7 Pages 2005
An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels-Alder reaction. Exploring the validity of different indicators of aromaticity Fulltext Access 7 Pages 2005
Theoretical studies of third-order nonlinear optical response for B12N12, B24N24 and B36N36 clusters Fulltext Access 7 Pages 2005
A theoretical study on the location of Ni2+, Cu2+, Cr2+, Cd2+ and Pb2+ in zeolite Y Fulltext Access 7 Pages 2005
Studies of steric hindrance and intramolecular interactions in 3-vinylcoumarin and its fluorinated analogues Fulltext Access 7 Pages 2005
Electronic and structural features of lanosterol in the 14α-demethylation Fulltext Access 7 Pages 2005
Density functional theory calculation for H2 dissociation on MoS2 and NiMoS cluster models Fulltext Access 7 Pages 2005
The difference in the degree of localization between the LFMO and NBO basis sets, and its effects on the energy partitions Fulltext Access 7 Pages 2005
Aspects of three-electron two-centre, four-electron three-centre and six-electron five-centre bonding in cycloimmonium ylides Fulltext Access 7 Pages 2005
DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution Fulltext Access 7 Pages 2005
Solar heat reflective glass by nanostructured sol–gel multilayer coatings Fulltext Access 7 Pages 2005
Theoretical studies of the Diels-Alder reaction of 1-fluoroethylene with some model dienes Fulltext Access 7 Pages 2005
A quantum chemical study on structures of (+)-(R)-2,2-bis(diphenylphosphinoyl)-1,1â²-binaphthyl and its hydroquinone complex Fulltext Access 7 Pages 2005
A DFT study on the intramolecular dissociation pathways of ethyl fluoroformate radical cation in the gas phase; II. Keto path Fulltext Access 7 Pages 2005
Is [Cu3(L2)Cl2]2+ a molecule with geometrically spin frustration? DFT study on magnetic competing interaction in hetero-bridged tricopper(II) complex Fulltext Access 7 Pages 2005
On the direction of the additional dipole of a heteroatom-containing bond due to an external electron-donating effect Fulltext Access 7 Pages 2005
Vibrational frequencies and structural determination of cyanosulfur pentafluoride Fulltext Access 7 Pages 2005
Computational study on the addition of HCN to methanimine catalyzed by formamidine and formamide Fulltext Access 7 Pages 2005
RETRACTED: Ab initio and density functional study of electrical and thermochemical properties of mono-, di-, tri-, and tetrafluoropyrroles and their cations and anions Fulltext Access 7 Pages 2005
The catalytic mechanism of one-carbon unit transfer between AICA and N10-formyl-tetrahydrofolate: an ONIOM study Fulltext Access 7 Pages 2005