A theoretical study of hydration of 4-thiouracil in the electronic singlet excited state Fulltext Access 7 Pages 2006
A theoretical study on chemo- and regioselective Rh-catalyzed hydroformylation and hydrogenation of propyne Fulltext Access 7 Pages 2006
Molecular and electronic structures as well as vibrational spectra assignment of biphenyl, 2,2â²- and 4,4â²-dichlorobiphenyl from density functional calculations Fulltext Access 7 Pages 2006
Quantum chemical research of structures and some transformations of phthalimido-substituted keto-stabilized sulfur ylides Fulltext Access 7 Pages 2006
Energetics of photoconversion of norbornadiene to quadricyclane: Effects of directly attached substituents via ab initio and DFT Fulltext Access 7 Pages 2006
Preferential cyclotrimerization of 5-(aminomethyl)-2-furancarboxylic acid (AMFC): Electrostatic and orbital interactions studies Fulltext Access 7 Pages 2006
On the performance of gradient-corrected approximation functionals and polarizable continuum model in the study of 1,2,3-triazine in water Fulltext Access 7 Pages 2006
Theoretical study of two-photon absorption properties for triphenylamine (boron, aluminum)-cored dendritic compounds Fulltext Access 7 Pages 2006
Theoretical investigation of sulfur and halogen-substituted carbocations Fulltext Access 7 Pages 2006
Direct dynamics study on the hydrogen abstraction reaction of CH3CH2F with O(3P) Fulltext Access 7 Pages 2006
Molecular dynamics simulations of a nucleoside analogue of 1,4-dihydro-4-oxoquinoline-3-carboxylic acid synthesized as a potential antiviral agent: Conformational studies in vacuum and in water Fulltext Access 7 Pages 2006
QSAR and primary docking studies of trans-stilbene (TSB) series of imaging agents for β-amyloid plaques Fulltext Access 7 Pages 2006
A systematic assessment of density functionals and ONIOM schemes for the study of hydrogen bonding between water and the side chains of serine, threonine, asparagine, and glutamine Fulltext Access 7 Pages 2006
The absorption wavelengths of sulfur chromophors of ultramarines calculated by time-dependent density functional theory Fulltext Access 7 Pages 2006
Theoretical study of group transfer from multiply-bonded nickel complexes to ethylene Fulltext Access 7 Pages 2006
Mechanism for the gas-phase reaction between N3 and NO2: A theoretical study Fulltext Access 7 Pages 2006
Density functional study of structural and opto-electronical properties of fluoranthenopyracylene oligomers in their neutral and oxidized forms Fulltext Access 7 Pages 2006
Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations Fulltext Access 7 Pages 2006
Ab initio and DFT computer studies of equilibria between quaternary nitrogen hydroxides, including those of choline and acetylcholine, with the water complexes of their ylidic forms Fulltext Access 7 Pages 2006
Molecular interaction of H2 and H2O molecules with the boron nitride (BN)n=3-5 clusters: A theoretical study Fulltext Access 7 Pages 2006
Precision of total energy and orbital energies with the expansion method for the optimized effective Kohn-Sham potential Fulltext Access 7 Pages 2006
Simple analytic form of the correlation energy of the uniform electron gas Fulltext Access 7 Pages 2006
A theoretical study of ethylene dehydrogenation by bare Niobium atom and cation Fulltext Access 7 Pages 2006
Variation of enhancement effect of Coster-Kronig transition of L3 X-Rays of Ba, La and Ce compounds Fulltext Access 7 Pages 2006
Compton scattering of 59.5 keV gamma rays from p-Si sample in an external electric field Fulltext Access 7 Pages 2006
Comparison of the quantitative results corrected by fundamental parameter method and difference calibration specimens in X-ray fluorescence spectrometry Fulltext Access 7 Pages 2006
Eigenvalue spectrum with chebyshev polynomial approximation of the transport equation in slab geometry Fulltext Access 7 Pages 2006
Effects on measurement of photon-atom scattering of applied pressures on sample at different thickness Fulltext Access 7 Pages 2006
Ultra-short pulse laser pump-probe experiments for investigation of warm dense plasmas Fulltext Access 7 Pages 2006
Trace element changes during hibernation of Drosophila melanogaster by WDXRF analyses at chilling temperature Fulltext Access 7 Pages 2006
FTIR spectroscopy and radiative forcing of octafluorocyclobutane and octofluorocyclopentene Fulltext Access 7 Pages 2006
Opacity calculations for high-Z plasma in non-local thermodynamic equilibrium Fulltext Access 7 Pages 2006
Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations Fulltext Access 7 Pages 2006
Conformation transitions of blood proteins under influence of physical factors on microwave dielectric method Fulltext Access 7 Pages 2006
First characterization of marine particles by laser scanning flow cytometry Fulltext Access 7 Pages 2006
Optimizing the discrete-dipole approximation for sequences of scatterers with identical shapes but differing sizes or refractive indices Fulltext Access 7 Pages 2006
Enhanced backscattering of polarized light: Effect of particle nonsphericity on the helicity-preserving enhancement factor Fulltext Access 7 Pages 2006
Conformational changes and S1 â S0 origin transition energies: Polychlorinated biphenyls (PCBs) Fulltext Access 7 Pages 2006
Origin of regioselectivity in the intramolecular [2+2] photoreaction of α, β-unsaturated furanones to a terminal alkene Fulltext Access 7 Pages 2006
Studies of dynamic viscosity and Gibbs energy of activation of binary mixtures of methylcyclohexane with n-alkanes (C5-C10) at various temperatures Fulltext Access 7 Pages 2006
Local phase diagram of binary mixtures in the near-critical region of solvent Fulltext Access 7 Pages 2006
Functional renormalization group: Truncation schemes and quantum tunneling Fulltext Access 7 Pages 2006
Dielectric relaxation spectroscopy of ion-solvent interactions in formamide and N-methylformamide Fulltext Access 7 Pages 2006
Thermal properties and apparent molar volumes VÏ of ZnCl2 (aq) in high temperatures and pressures Fulltext Access 7 Pages 2006
Dipole correlation and relaxation behavior of flexible bulky low molecular weight esters Fulltext Access 7 Pages 2006
Structural investigation of water-acetonitrile mixtures: Small-angle and wide-angle neutron diffraction study compared to molecular dynamics simulation Fulltext Access 7 Pages 2006
Vibrational and orientational relaxations in complex liquids: The case of ME6N liquid crystal in the isotropic phase Fulltext Access 7 Pages 2006
Vibrational and rotational relaxation of hexafluorobenzene studied by Raman scattering in the supercritical domain Fulltext Access 7 Pages 2006
Investigation of the thermal properties and apparent molar volumes of ZnBr2 (aq) in the temperature range from 298.15 to 398.15 K and at pressures up to p = 60 MPa using a piezometer of constant volume Fulltext Access 7 Pages 2006
Volumetric properties of methylcyclohexane with n-alkanes (C5-C10) at 293.15, 298.15 and 303.15 K-comparison with Prigogine-Flory-Patterson theory Fulltext Access 7 Pages 2006
(p, Ï, T) and (ps, Ïs, Ts) properties, and apparent molar volumes VÏ of LiI (aq) at T = 298.15 to 398.15 K and at pressures up to p = 60 MPa Fulltext Access 7 Pages 2006
Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study Fulltext Access 7 Pages 2006
Reverse Monte Carlo analysis of small-angle scattering data on colloids and nanoparticles Fulltext Access 7 Pages 2006
Relation between hydrogen bonding and intramolecular motions in liquid and supercritical methanol Fulltext Access 7 Pages 2006
Spectroscopic properties of the Eu(fod)3Phen-NO incorporated carboxylate glass Fulltext Access 7 Pages 2006
Influence of the oxygen-affected sites on decay times in Pr3+-activated fluoroaluminate glass Fulltext Access 7 Pages 2006
Ytterbium-induced energy-transfer upconversion enhancement in Nd3+/Pr3+-codoped PbGeO3-PbF2-CdF2 glass excited at 810Â nm Fulltext Access 7 Pages 2006
The effects of optical pump parameters on THz temporal waveforms from large-aperture photoconductive antenna Fulltext Access 7 Pages 2006
Intermolecular interactions and nature of cooperative effects in linear cis,cis-cyclotriazane clusters (n=2-8) Fulltext Access 7 Pages 2006
Theoretical study of the propagation barrier of ethylene polymerization with TiR2 (R=OCH3 or CN): The importance of the β-agostic interactions Fulltext Access 7 Pages 2006
The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites Fulltext Access 7 Pages 2006
Theoretical studies on HOONO, HONOO, and HNO3 isomers and their isomerization reactions Fulltext Access 7 Pages 2006
Theoretical study on the reaction mechanism of bis-addition of methyl azide to C60 (II) Fulltext Access 7 Pages 2006
SO3 complexes with nitrogen containing ligands as the object of nuclear quadrupole interactions and density functional theory calculations Fulltext Access 7 Pages 2006
DFT analysis of diclofenac activity and cation type influence on the theoretical parameters of some diclofenac complexes Fulltext Access 7 Pages 2006
A molecular dynamics simulation study of semi-flexible main chain liquid crystalline polymers Fulltext Access 7 Pages 2006
Intermolecular ligand exchange in alkyltin trihalides: Semiempirical and density functional theory calculations Fulltext Access 7 Pages 2006
Computational analysis of the selective cyclopropanation mode for the PtCl2-catalyzed cycloisomerization of a polyunsaturated precursor Fulltext Access 7 Pages 2006
The two hydrogen transfer dissociation channels of nicotine molecule in the gas phase Fulltext Access 7 Pages 2006
Syntheses and X-ray excited luminescence properties of Ba3BP3O12 , BaBPO5 and Ba3BPO7 Fulltext Access 7 Pages 2006
Theoretical evaluation of flavonoids as multipotent agents to combat Alzheimer's disease Fulltext Access 7 Pages 2006
Concerning the precision of standard density functional programs: Gaussian, Molpro, NWChem, Q-Chem, and Gamess Fulltext Access 7 Pages 2006
Accurate calculation of vibrational frequencies in excited states with the full EOM-CCSDT method Fulltext Access 7 Pages 2006
A matrix coupled-cluster correction to the multi-reference configuration interaction method Fulltext Access 7 Pages 2006
Ab initio study on the mechanism of forming a silapolycyclic compound between silylidene and formaldehyde Fulltext Access 7 Pages 2006
Theoretical study of the elimination kinetics of several 2-substituted ethyl N,N-dimethylcarbamates in the gas phase, [(CH3)2NCOOCH2CH2Z, Z=CH2Cl, Câ¡CH, Câ¡N] Fulltext Access 7 Pages 2006
Relative reactivity and regioselectivity of halogen-substituted ethenes and propene toward addition of an OH radical or O (3P) atom: An ab initio study Fulltext Access 7 Pages 2006
Nitrohydrazines as potential high energy materials: High level calculations Fulltext Access 7 Pages 2006
Determination of optical properties of Al80Mn20 quasi-crystalline alloy using neural networks Fulltext Access 7 Pages 2006
Lowering of the freezing temperature of water at the protein surface due to electric field Fulltext Access 7 Pages 2006