Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 11
Results: 16
SwissParam: A fast force field generation tool for small organic molecules.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2359, doi. 10.1002/jcc.21816
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Application of a ligand-based theoretical approach to derive conversion paths and ligand conformations in CYP11B2-mediated aldosterone formation.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2441, doi. 10.1002/jcc.21827
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Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2339, doi. 10.1002/jcc.21811
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He.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2404, doi. 10.1002/jcc.21822
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The structure, properties, and nature of HArF-HOX (X = F, Cl, Br) complex: An ab initio study and an unusual short hydrogen bond.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2432, doi. 10.1002/jcc.21826
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On the applicability of cluster models to study the chemical reactivity of carbon nanotubes.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2397, doi. 10.1002/jcc.21821
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Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration interaction methodology.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2479, doi. 10.1002/jcc.21832
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The MP2-F12 method in the T.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2492, doi. 10.1002/jcc.21825
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Avoiding the van der Waals endpoint problem using serial atomic insertion.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2449, doi. 10.1002/jcc.21829
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QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2386, doi. 10.1002/jcc.21820
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Giant magnetic moment of the core-shell Co.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2474, doi. 10.1002/jcc.21831
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Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit-solvent model.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2348, doi. 10.1002/jcc.21813
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A dissected ring current model for assessing magnetic aromaticity: A general approach for both organic and inorganic rings.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2422, doi. 10.1002/jcc.21824
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A versatile method for systematic conformational searches: Application to CheY.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2369, doi. 10.1002/jcc.21817
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Point atomic multipole moments for simulation of electrostatic potential and field in all-siliceous zeolites.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2459, doi. 10.1002/jcc.21830
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Computer simulation of trifluoromethane properties with ab initio force field.
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- Journal of Computational Chemistry, 2011, v. 32, n. 11, p. 2414, doi. 10.1002/jcc.21823
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- Article