Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 8
Results: 49
[(BOH)M]( n = 1, 2;M = Cu, Ag, Au): a new class of metal-cation complexes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3219, doi. 10.1007/s00894-013-1846-4
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Relation between topology and stability of bent titanocenes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2955, doi. 10.1007/s00894-013-1817-9
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Electron-induced reductive debromination of 2,3,4-tribromodiphenyl ether: a computational study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3333, doi. 10.1007/s00894-013-1868-y
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Zwitterionic conformers of pyrrolysine and their interactions with metal ions-a theoretical study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2981, doi. 10.1007/s00894-013-1829-5
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Stability and isomerization of complexes formed by metal ions and cytosine isomers in aqueous phase.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3447, doi. 10.1007/s00894-013-1850-8
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Comparative theoretical studies of energetic pyrazole-pyridine derivatives.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3403, doi. 10.1007/s00894-013-1869-x
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Rational synthesis of pindolol imprinted polymer by non-covalent protocol based on computational approach.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3385, doi. 10.1007/s00894-013-1856-2
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Degradation of polyvinyl alcohol under mechanothermal stretching.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3245, doi. 10.1007/s00894-013-1828-6
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Effect of benzoannulation on tautomeric preferences of 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3397, doi. 10.1007/s00894-013-1874-0
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Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3307, doi. 10.1007/s00894-013-1864-2
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Structures and stabilities of ScB ( n = 1-12) clusters: an ab initio investigation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3255, doi. 10.1007/s00894-013-1860-6
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Proteasomal cleavage site prediction of protein antigen using BP neural network based on a new set of amino acid descriptor.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3045, doi. 10.1007/s00894-013-1827-7
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Structural transitions in mixed ternary noble gas clusters.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3119, doi. 10.1007/s00894-013-1847-3
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High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3077, doi. 10.1007/s00894-013-1826-8
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Density functional theory investigation of cocaine water complexes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3411, doi. 10.1007/s00894-013-1866-0
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Electron correlation effects and density analysis of the first-order hyperpolarizability of neutral guanine tautomers.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3095, doi. 10.1007/s00894-013-1838-4
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Structural and energetic properties of canonical and oxidized telomeric complexes studied by molecular dynamics simulations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3339, doi. 10.1007/s00894-013-1859-z
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Gene identification and comparative molecular modeling of a Trypanosoma rangeli major surface protease.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3053, doi. 10.1007/s00894-013-1834-8
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Quantum-chemical studies on thermodynamic feasibility of 1-methyl-2,4,5-trinitroimidazole processes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3027, doi. 10.1007/s00894-013-1837-5
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Comparison of gas phase intrinsic properties of cytosine and thymine nucleobases with their O-alkyl adducts: different hydrogen bonding preferences for thymine versus O-alkyl thymine.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2993, doi. 10.1007/s00894-013-1813-0
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Tunable differential conductance of single wall C/BN nanotube heterostructure.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2965, doi. 10.1007/s00894-013-1823-y
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Retrospective molecular docking study of WY-25105 ligand to β-secretase and bias of the three-dimensional structure flexibility.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2971, doi. 10.1007/s00894-013-1821-0
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Study on the role of SBA-15 in the oxidative dehydrogenation of n-butane over vanadia catalyst using density functional theory.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3233, doi. 10.1007/s00894-013-1853-5
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Theoretical studies of energetic nitrogen-rich ionic salts composed of substituted 5-nitroiminotetrazolate anions and various cations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3103, doi. 10.1007/s00894-013-1830-z
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Relativistic theoretical studies on hydrogen bonds and the electronic structure of aqueous solvated bis(uranyl) complex: an insight into explicit and/or implicit solvent effects.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3325, doi. 10.1007/s00894-013-1863-3
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Theoretical evaluation of flotation performance of carboxyl hydroxamic acids with different number of polar groups on the surfaces of diaspore (010) and kaolinite (001).
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3135, doi. 10.1007/s00894-013-1843-7
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Incomplete mixing versus clathrate-like structures: A molecular view on hydrophobicity in methanol-water mixtures.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3427, doi. 10.1007/s00894-013-1857-1
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Insight into the 3D structure of ADP-glucose pyrophosphorylase from rice ( Oryza sativa L.).
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3351, doi. 10.1007/s00894-013-1851-7
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Insight into the binding model of new antagonists of kappa receptor using docking and molecular dynamics simulation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3087, doi. 10.1007/s00894-013-1839-3
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A large gap opening of graphene induced by the adsorption of CO on the Al-doped site.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3007, doi. 10.1007/s00894-013-1832-x
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Key role of hydrazine to the interaction between oxaloacetic against phosphoenolpyruvic carboxykinase (PEPCK): ONIOM calculations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3165, doi. 10.1007/s00894-013-1842-8
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Thermodynamic computational approach to capture molecular recognition in the binding of different inhibitors to the DNA gyrase B subunit from Escherichia coli.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3187, doi. 10.1007/s00894-013-1849-1
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DFT studies of the conversion of four mesylate esters during reaction with ammonia.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3015, doi. 10.1007/s00894-013-1835-7
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Density functional study of structural and electronic properties of small binary BeCu ( n + m = 2∼7) clusters.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3065, doi. 10.1007/s00894-013-1831-y
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Synthesis and biological evaluation of cationic fullerene quinazolinone conjugates and their binding mode with modeled Mycobacterium tuberculosis hypoxanthine-guanine phosphoribosyltransferase enzyme.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3201, doi. 10.1007/s00894-013-1820-1
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A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H-M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor CH, CH or CH.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3153, doi. 10.1007/s00894-013-1840-x
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Sequence and structural investigation of a novel psychrophilic α-amylase from Glaciozyma antarctica PI12 for cold-adaptation analysis.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3369, doi. 10.1007/s00894-013-1861-5
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A Gaussian-3 theoretical study of the alkylthio radicals and their anions: structures, thermochemistry, and electron affinities.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3225, doi. 10.1007/s00894-013-1855-3
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Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2925, doi. 10.1007/s00894-013-1873-1
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Theoretical design of energetic nitrogen-rich derivatives of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2945, doi. 10.1007/s00894-013-1825-9
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Computational insights into the binding modes of Sr-Rex with cofactor NADH/NAD and operator DNA.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3143, doi. 10.1007/s00894-013-1848-2
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Density functional theory study of epoxy polymer chains adsorbing onto single-walled carbon nanotubes: electronic and mechanical properties.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3127, doi. 10.1007/s00894-013-1852-6
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Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3437, doi. 10.1007/s00894-013-1845-5
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Mechanisms on inhibition of polyethylene electrical tree aging: a theoretical study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3035, doi. 10.1007/s00894-013-1814-z
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Metal ions in sugar binding, sugar specificity and structural stability of Spatholobus parviflorus seed lectin.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3271, doi. 10.1007/s00894-013-1854-4
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Theoretical investigation of the gas-phase reactions of CFClC(O)OCH with the hydroxyl radical and the chlorine atom at 298 K.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3263, doi. 10.1007/s00894-013-1865-1
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Understanding the antioxidant behavior of some vitamin molecules: a first-principles density functional approach.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3175, doi. 10.1007/s00894-013-1836-6
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A theoretical investigation on the proton transfer tautomerization mechanisms of 2-thioxanthine within microsolvent and long range solvent.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 3279, doi. 10.1007/s00894-013-1858-0
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Computational comparison of the kinetic stabilities of diamino- and diamidocarbenes in the 1,2-H shift reaction.
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- Journal of Molecular Modeling, 2013, v. 19, n. 8, p. 2935, doi. 10.1007/s00894-013-1818-8
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