Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 9
Results: 29
Mechanistic insights into small molecule activation induced by ligand cooperativity in PC<sub>carbene</sub>P nickel pincer complexes: a quantum chemistry study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2792-0
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Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2791-1
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Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2790-2
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Molecular dynamic simulations of the water absorbency of hydrogels.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2784-0
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Mixtures of amino-acid based ionic liquids and water.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2783-1
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An insight into hydration structure of sodium glycinate from ab initio quantum chemical study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2781-3
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Catalytic mechanisms of Au<sub>11</sub> and Au<sub>11-n</sub>Pt<sub>n</sub> (n=1–2) clusters: a DFT investigation on the oxidation of CO by O<sub>2</sub>.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2780-4
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Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2779-x
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Interaction of YD2 and TiO<sub>2</sub> in dye-sensitized solar cells (DSSCs): a density functional theory study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2771-5
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The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2770-6
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The stability and decomposition mechanism of the catenated nitrogen compounds.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2766-2
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Modeling studies on the uptake of hydrogen molecules by graphene.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2765-3
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Greedy replica exchange algorithm for heterogeneous computing grids.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2763-5
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Effect of mismatch on binding of ADAR2/GluR-2 pre-mRNA complex.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2760-8
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Theoretical and experimental studies of phenol oxidation by ruthenium complex with N,N,N-tris(benzimidazol-2yl-methyl)amine.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2759-1
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Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2752-8
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Facet shapes and thermo-stabilities of H<sub>2</sub>SO<sub>4</sub>•HNO<sub>3</sub> hydrates involved in polar stratospheric clouds.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2782-2
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Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2776-0
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DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2778-y
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DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2786-y
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Density functional theory study of C<sub>2</sub>F<sub>5</sub>I synthesis over activated carbon catalyst.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2775-1
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A computational study of the interaction between dopamine and DNA/RNA nucleosides.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2788-9
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A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2772-4
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Critical test of some computational methods for prediction of NMR <sup>1</sup>H and <sup>13</sup>C chemical shifts.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2787-x
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Computational evaluation of phytocompounds for combating drug resistant tuberculosis by multi-targeted therapy.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2785-z
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Computational design, functional analysis and antigenic epitope estimation of a novel hybrid of 12 peptides of hirudin and reteplase.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2774-2
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Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II).
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2777-z
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Erratum to: Density functional theory study of C2F5I synthesis over activated carbon catalyst.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 249, doi. 10.1007/s00894-015-2800-4
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Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands.
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- Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2764-4
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