Myers-Saito and Schmittel cyclizations of enyne-(hetero)-1,2,3-trienes: A DFT study on the structure-reactivity relationship Fulltext Access 6 Pages 2005
Quantum chemical study of hydrogen abstraction reactions of the ethynyl radical with hydrogen compounds (C2H+HX) Fulltext Access 6 Pages 2005
Theoretical analysis of the fluxional behaviour of cyclooctatetraene Ru and Ni complexes Fulltext Access 6 Pages 2005
Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms Fulltext Access 6 Pages 2005
Potential energy curves along the diffusion paths of NO on the small-sized Cu(100) model cluster Fulltext Access 6 Pages 2005
Theoretical study of molecular and photophysical properties of [5, 6]-open C60 derivatives Fulltext Access 6 Pages 2005
Ab initio study of the energetics of protonation and deprotonation of the methyl 3-amino-2,3-dideoxyhexopyranosides isomers Fulltext Access 6 Pages 2005
Theoretical study of hydrated sulfuric acid: clusters and periodic modeling Fulltext Access 6 Pages 2005
QSAR modeling on binding affinity of diverse estrogenic flavonoids: electronic, topological and spatial functions in quantitative approximation Fulltext Access 6 Pages 2005
Effects of conjugation length and donor-acceptor functionalization on the non-linear optical properties of organic push-pull molecules using density functional theory Fulltext Access 6 Pages 2005
Potential functions of N-C and C-S internal rotations and normal coordinate analyses of carbamothioic acid H2N-CO-SCl Fulltext Access 6 Pages 2005
Exploring consensus mRNA secondary (folding) structure units by stochastic sampling and folding simulation Fulltext Access 6 Pages 2005
Using the MMFF94 model to predict structures and energies for hydrogen-bonded urea-anion complexes Fulltext Access 6 Pages 2005
Geometrical isomerism and conformational charges of selected open-ring enaminones in its neutral and protonated forms Fulltext Access 6 Pages 2005
Density functional theory study of conformational and opto-electronic properties of oligo-para-phenylenes Fulltext Access 6 Pages 2005
Vibrational frequencies and structural determination of selenium dithiocyanate Fulltext Access 6 Pages 2005
The combined use of deuterium NMR and computer simulations for conformational investigation of flexible molecules in nematic solutions Fulltext Access 6 Pages 2005
Substituent effect on molecular geometry and aromaticity of symmetric B-trisubstituted borazine Fulltext Access 6 Pages 2005
A theoretical study on the structural and functional features of BSH Agent used in boron neutron capture therapy Fulltext Access 6 Pages 2005
Computational investigation on HEDM of azoic and azoxy derivatives of DAF, FOX-7, TATB, ANPZ and LLM-105 Fulltext Access 6 Pages 2005
Application of artificial neural networks for the prediction of sulfur polycyclic aromatic compounds retention indices Fulltext Access 6 Pages 2005
Roughness of amorphous/crystalline interface in pre-amorphization implantation: Molecular dynamic simulation and modeling Fulltext Access 6 Pages 2005
Enhanced current gain in SiC power BJTs using a novel surface accumulation layer transistor concept Fulltext Access 6 Pages 2005
Air-bridge interconnection and bondpad process for non-planar compound semiconductor devices Fulltext Access 6 Pages 2005
Ferroelectric and leakage current characteristics of (Pb0.72La0.28)Ti0.93O3 thin films prepared by a sol-gel process Fulltext Access 6 Pages 2005
Detection of open or closed porosity in low-κ dielectrics by solvent diffusion Fulltext Access 6 Pages 2005
Modeling kinase-substrate specificity: implication of the distance between substrate nucleophilic oxygen and attacked phosphorus of ATP analog on binding affinity Fulltext Access 6 Pages 2005
Structure analysis of the protein transduction domain of human Period1 and its mutant analogs Fulltext Access 6 Pages 2005
Role of solvent effects on nucleophilic substitution of 4H-pyran-4-one and its 2,6-dimethyl derivative with hydroxide ion in aqueous solution: ab initio and density functional theory studies on a supermolecular reaction model Fulltext Access 6 Pages 2005
Theoretical investigations on the structure and vibrational spectra of N-(2-hydroxy-1-naphthylidene)threonine Fulltext Access 6 Pages 2005
Existing problems in theoretical determination of red-shifted or blue-shifted hydrogen bond Fulltext Access 6 Pages 2005
Study of geometric structure, electronic state and stability of GanPm clusters Fulltext Access 6 Pages 2005
On the conformation of neat acrylamide dimers-a study by ab initio calculations and vibrational spectroscopy Fulltext Access 6 Pages 2005
A theoretical study of the dimerization of 1,2-dithia-4-cyclohexene (or 3,6-dihydro-1,2-dithiin), and its corresponding O, N and Se-substituted relatives Fulltext Access 6 Pages 2005
Torsional dependence of the reactivity of diphenylamine-type antioxidants Fulltext Access 6 Pages 2005
Vibrational frequencies and structural determination of cyanosulfur trifluoride Fulltext Access 6 Pages 2005
Theoretical study on the reaction of the 2Î ground state of TiS+ with CO2 in the gas phase Fulltext Access 6 Pages 2005
Theoretical study of the rotation barrier of hydrogen peroxide in hydrogen bonded structure of HOOH-H2O complexes in gas and solution phase Fulltext Access 6 Pages 2005
The structural relationship between RandiÄ indices, adjacency matrixes, distance matrixes and maximum wave length of linear simple conjugated polyene compounds Fulltext Access 6 Pages 2005
A semiempirical quantum mechanical study of methane-graphite interaction Fulltext Access 6 Pages 2005
A theoretical study on physicochemical properties of elsinochrome A in ground state Fulltext Access 6 Pages 2005
Thermodynamically and kinetically stable isomers of the C88 and C90 fullerenes Fulltext Access 6 Pages 2005
Structure and bonding of III/V compounds X2Y2, with X=B, Al, Ga, and Y=N, P, As Fulltext Access 6 Pages 2005
Similarity in silicate chemistry: trace elements in garnet solid solutions Fulltext Access 6 Pages 2005
Theoretical study of structures and stability of the hydrogen-bonded complexes between 2-hydroxybenzonitrile (o-cyanophenol) and CO Fulltext Access 6 Pages 2005
Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds Fulltext Access 6 Pages 2005
Vibrational frequencies and structural determination of digermyl sulfide Fulltext Access 6 Pages 2005
Time-dependent density functional investigation on electronic spectra of 4â²-N-dimethylamino-3-hydroxyflavone Fulltext Access 6 Pages 2005
Study of certain magnetic and thermodynamic properties of low-dimensionality systems: The example of LiCo2P3O10 Fulltext Access 6 Pages 2005
Direct ab initio dynamics study of the hydrogen abstraction reaction: H2S+OâHS+OH Fulltext Access 6 Pages 2005
Aromaticity of the Square As42â Dianion in the MAs4â (M=Li, Na, K, Rb, and Cs) and MAs4 (M=Be, Mg, Ca, Sr, and Ba) Clusters Fulltext Access 6 Pages 2005
Theoretical calculations on the tautomerism of uric acid in gas phase and aqueous solution Fulltext Access 6 Pages 2005
A 2D graphical representation of RNA secondary structures and the analysis of similarity/dissimilarity based on it Fulltext Access 6 Pages 2005
Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree-Fock calculations Fulltext Access 6 Pages 2005
Conformational preferences for N,N-dimethyl-2-haloacetamides (halo=F, Cl, Br and I) through theoretical and experimental studies: An unexpected orbital interaction Fulltext Access 6 Pages 2005
Density-functional calculations of the Cu, Zn superoxide dismutase redox potential: The influence of active site distortion Fulltext Access 6 Pages 2005
Molecular mechanics description of cytosine energy and geometry using preliminary ab initio results Fulltext Access 6 Pages 2005
Vibrational frequencies and structural determination of cyclotriphosphazene Fulltext Access 6 Pages 2005
Chemical reactivity analysis on 33â²44â²55â²-hexa chlorobiphenyl-A DFT approach Fulltext Access 6 Pages 2005
Electronic structure and vibrational spectra of X20H20 (X=C, Si, Ge, Sn): A theoretical study Fulltext Access 6 Pages 2005
Spectroscopic properties of molecular anions of astrophysical and laboratory interest Fulltext Access 6 Pages 2005
Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations Fulltext Access 6 Pages 2005
The maximum hardness and minimum polarizability principles in accordance with the Bent rule Fulltext Access 6 Pages 2005
A theoretical study on the mechanism of cycloaddition reaction between vinylidene and acetone Fulltext Access 6 Pages 2005
On the [Fe(H2O)5XO]2+ (XC, N, O) complex ions via density functional theory Fulltext Access 6 Pages 2005
Periodic motions due to nonlinearity: the regular vibrational dynamics of chaotic DCN Fulltext Access 6 Pages 2005
Structures and properties of the hydrogen-bond complexes: Theoretical studies for the coupling modes of the pyrazole-imidazole system Fulltext Access 6 Pages 2005
Theoretical study of H2PO2â adsorption on Ni(111) and Cu(111) surfaces Fulltext Access 6 Pages 2005
Ab initio study of atmospheric reactions of the hydroxyl radical-water complex (OH-H2O) with saturated hydrocarbons (methane, ethane and propane) Fulltext Access 6 Pages 2005
Adsorption and decomposition of FCN on Si (100)-(2Ã1) surface: A density functional theory study Fulltext Access 6 Pages 2005
DFT study of the thermochemistry of gas-phase 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (β-HMX) Fulltext Access 6 Pages 2005
A QSAR study of substituted benzo[a]phenazines as potential anticancer agents Fulltext Access 6 Pages 2005
A quantum chemical study of the hydrating shell influence on the structural and vibrational properties of beryllium aqua and hydroxo complexes Fulltext Access 6 Pages 2005
Linear and nonlinear optical polarizabilities in supramolecular aggregates: Effects of hydrogen bonding and dipolar interactions Fulltext Access 6 Pages 2005