Molecular dynamics simulation of liquid ethylene glycol and its aqueous solution Fulltext Access 9 Pages 2005
Electrophosphorescent divalent osmium and ruthenium complexes: A density functional theory investigation of their electronic and spectroscopic properties Fulltext Access 9 Pages 2005
Ab initio molecular orbital studies of the vibrational spectra of some van der Waals complexes. Part 3: Complexes of carbon monoxide with carbon dioxide, nitrous oxide, carbonyl sulphide and carbon disulphide Fulltext Access 9 Pages 2005
Electronic structure calculations of copper (II) complexes of [Cu(C10H8N2O4)(H2O)2] and [Cu(C10H8N2O4)(CH3OH)(H2O)] Fulltext Access 9 Pages 2005
The mono- and di-silanaphthalene: structure, properties, and aromaticity Fulltext Access 9 Pages 2005
A computational investigation of the Ni-doped Sin(n=1â8) clusters by a density functional method Fulltext Access 9 Pages 2005
An ab initio QM/MM study of the conformational stability of complexes formed by netropsin and DNA. The importance of van der Waals interactions and hydrogen bonding Fulltext Access 9 Pages 2005
Theoretical study on the structures of boron-nitrogen alternant open chain compounds Fulltext Access 9 Pages 2005
Substituent effects on tautomerization of oxepine to benzene oxide: a Hammett study via ab initio Fulltext Access 9 Pages 2005
Ab initio multi-dimensional conformational analysis of R-(â)-desmethyldeprenyl: A potent neuroprotective metabolite of R-(â)-deprenyl Fulltext Access 9 Pages 2005
A DFT study of the hyperfine coupling constants of triplet carbenes and biradicals Fulltext Access 9 Pages 2005
The study of relationship between chemical geometry and electronic configuration, non-Walsh type B Part II Fulltext Access 9 Pages 2005
Electronic structures and SARs of the isomeric complexes α-, β-, γ- [Ru(mazpy)2Cl2] with different antitumor activities Fulltext Access 9 Pages 2005
Linear allenic linkage for nonlinear optics: A computational study of the role of mutually orthogonal Ï-orbitals in controlling the charge transfer, hyperpolarizability and absorption properties in some donor-acceptor substituted allenes Fulltext Access 9 Pages 2005
Is the bias introduced in a FEP calculation by parameterizing a QM reaction acceptable? Comparison with Car-Parrinello MD/AMBER results for the second proton transfer in triosephosphate isomerase (TIM) Fulltext Access 9 Pages 2005
Photodissociation of polyatomic systems: non-adiabatic effects and conical intersections Fulltext Access 9 Pages 2005
Solvent effects on molecular interactions: new hints from an integrated density functional/polarizable continuum model Fulltext Access 9 Pages 2005
Theoretical investigation on the adsorption of lithium atom on the Sin cluster (n=2-7) Fulltext Access 9 Pages 2005
Tautomerism and isomerism of guanine-cytosine DNA base pair: Ab initio and density functional theory approaches Fulltext Access 9 Pages 2005
A Theoretical Study on the Potential Energy Surface of the 1C3 + NO Reaction Fulltext Access 9 Pages 2005
The presentation of an approach for estimating the intramolecular hydrogen bond strength in conformational study of β-Aminoacrolein Fulltext Access 9 Pages 2005
Structure and stability of thiourea with water, DFT and MP2 calculations Fulltext Access 9 Pages 2005
Cyclic diamines as potential high energy materials. Thermochemical properties of diaziridine, 1,2-diazetidine, and 1,3-diazetidine Fulltext Access 9 Pages 2005
On the energy band gap correlation and effective charges of some ternary chalcopyrites and their mixed versions Fulltext Access 9 Pages 2005
The superprism effect using large area 2D-periodic photonic crystal slabs Fulltext Access 9 Pages 2005
Light guiding in microstructures of purely imaginary refractive index contrasts Fulltext Access 9 Pages 2005
Er3+ ions luminescence in non-fused silicate glasses fabricated by SPCVD Fulltext Access 9 Pages 2005
The optical spectroscopy of lanthanides R3+ in ABi(XO4)2 (AÂ =Â Li, Na; XÂ =Â Mo, W) and LiYb(MoO4)2 multifunctional single crystals: Relationship with the structural local disorder Fulltext Access 9 Pages 2005
Structural characterizations and waveguiding properties of YAG thin films obtained by different sol-gel processes Fulltext Access 9 Pages 2005
Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree-Fock Calculations Fulltext Access 9 Pages 2005
Development of mid-wavelength and long-wavelength megapixel portable QWIP imaging cameras Fulltext Access 9 Pages 2005
A Fourier (k-) space design approach for controllable photonic band and localization states in aperiodic lattices Fulltext Access 9 Pages 2005
Effects of disorder on propagation losses and cavity Q-factors in photonic crystal slabs Fulltext Access 9 Pages 2005
Support vector regression based QSPR for the prediction of some physicochemical properties of alkyl benzenes Fulltext Access 9 Pages 2005
Theoretical analysis of the oxocarbons: the electronic spectrum of the rhodizonate ion Fulltext Access 9 Pages 2005
The mechanism of enantioselective palladium(0)-catalyzed allylic alkylation with chiral oxazolinylpyridines: a DFT study Fulltext Access 9 Pages 2005
Theoretical study of the linear and nonlinear optical properties of polyacene-thiolate and polyphenylene-thiolate anions Fulltext Access 9 Pages 2005
Gas-phase reactions of V2O5+ and V2O6+ ions with CH3CF3 studied by density functional theory Fulltext Access 9 Pages 2005
Electronic effects on 1H-azepines valance tautomerization: an ab initio comparative study Fulltext Access 9 Pages 2005
The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase Fulltext Access 9 Pages 2005
Estimation of n-octanol/water partition coefficients (Kow) of all PCB congeners by density functional theory Fulltext Access 9 Pages 2005
A quantitative structure-activity relationship investigation into agonist binding at GABAC receptors Fulltext Access 9 Pages 2005
Theoretical study on insertion of silylenoid H2SiLiF into X-H bonds (X=CH3, SiH3, NH2, PH2, OH, SH and F) Fulltext Access 9 Pages 2005
Conformational investigation of N,Nâ²-propylene bis(benzohydroxamamide), its oxotechnetium(v) and oxorhenium(v) complexes and determination of their reaction energies Fulltext Access 9 Pages 2005
Revision of the K2 33Πg and 43Σg+ states: new vibrational numberings and new potential functions Fulltext Access 9 Pages 2005
Diode-laser measurements and calculations of N2-broadening coefficients in the ν7 band of ethylene Fulltext Access 9 Pages 2005
High-resolution study of the ν1 + ν2 and ν2 + ν3 strongly interacting bands of D2Se Fulltext Access 9 Pages 2005
Absorption and fluorescence spectroscopy of 3-hydroxy-3-phenyl-1-o-carboxyphenyltriazene and its copper (II), nickel (II) and zinc (II) complexes: a novel fluorescence sensor Fulltext Access 9 Pages 2005
Dendronization of gold and CdSe/cdS (core-shell) quantum dots with tomalia type, thiol core, functionalized poly(amidoamine) (PAMAM) dendrons Fulltext Access 9 Pages 2005
Effect of Al3+ and Ti4+ ions on the laser reduction of Sm3+ ion in glass Fulltext Access 9 Pages 2005
Crystal growth, upconversion, and infrared emission properties of Er3+-doped KPb2Br5 Fulltext Access 9 Pages 2005
Evaluation of parameters of intramolecular interaction from absorption and fluorescence spectra of substituted arylpolyene with poor resolved vibrational structure Fulltext Access 9 Pages 2005
Photoinduced electron transfer in the head group region of sodium dodecyl sulfate micelles Fulltext Access 9 Pages 2005
Luminescent materials consisting of Eu(III) ions complexed with cryptand ligand and coligands entrapped in xerogel matrices Fulltext Access 9 Pages 2005
Spectrofluorimetric determination of heparin using doxycycline-europium probe Fulltext Access 9 Pages 2005
Molecular orbital study of bond-valence sum rule for hydrogen bond systems using Lewis-electron pair theory Fulltext Access 9 Pages 2005
Reaction of chloropyridazin-3(2H)-ones with iodide. Part I. A mechanistic study Fulltext Access 9 Pages 2005
Semi-empirical studies of alkaline metals-fullerene MxC60, M@C60 interactions Fulltext Access 9 Pages 2005
Theoretical study of the reactivity of X(3P) (X=Ge, Sn, Pb) with N2O(X1Σ) Fulltext Access 9 Pages 2005
Relative energies of C2O2H2 isomers and their ionized counterparts: possibility of bond stretch isomerism Fulltext Access 9 Pages 2005
Conformational and dynamical properties of the niruriside in aqueous solution: a molecular dynamics approach Fulltext Access 9 Pages 2005
DFT calculation on 204 polychlorinated biphenyls: their thermodynamic function and implication of Cl substitute position Fulltext Access 9 Pages 2005
Theoretical probe on the structure and properties of CnN2n (n=2-5) clusters Fulltext Access 9 Pages 2005
A theoretical study of an expanding monomer and an oxirane Part 2: Oxirane and copolymer reactions Fulltext Access 9 Pages 2005
Theoretical study of two-photon absorption properties of a series of tetra-paracyclophane derivatives Fulltext Access 9 Pages 2005
Antimalarial drugs based on artemisinin: DFT calculations on the principal reactions Fulltext Access 9 Pages 2005
Theoretical predictions of the impact of the trisubstituted pyrophosphate internucleotide bond on B DNA fragments Fulltext Access 9 Pages 2005
The influence of microstructure on luminescent properties of Y2O3:Eu prepared by spray pyrolysis Fulltext Access 9 Pages 2005
Ab initio studies of acid-base reactions in the substituted 4-nitropyridine N-oxide systems Fulltext Access 9 Pages 2005
On the optical properties of thiophene oligomers: configuration interaction study on their ground (S0) and first singlet excited (S1) states Fulltext Access 9 Pages 2005
Dimer complex UV absorption spectra of some nitrogen heterocycles molecules from atom monopole-dipole interaction model Fulltext Access 9 Pages 2005
An ab initio study of the alpha-fluorination effects on phosphatase inhibitors Fulltext Access 9 Pages 2005
Calculations on solvents and co-solvents of single-wall carbon nanotubes: Cyclopyranoses Fulltext Access 9 Pages 2005
Solvent-mediated intermolecular bonds: cation-cation and anion-anion interactions in solution showing the signature of chemical bonds Fulltext Access 9 Pages 2005
On the position of the nitrogen 2p energy level in endohedral N@C60 (Ih) Fulltext Access 9 Pages 2005
Conformational study of 'Cis and trans' N-formyl-N-methyl-l-glycine-Nâ²-amide and N-acetyl-N-methyl-l-glycine-Nâ²-methylamide. An ab-initio and DFT study Fulltext Access 9 Pages 2005
Quantum investigation on the mechanism of isomerization of 1-butylene catalyzed by Rh-complex Fulltext Access 9 Pages 2005