Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 19
Results: 10
Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1661, doi. 10.1002/jcc.23308
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Inside Cover, Volume 34, Issue 19.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. iii, doi. 10.1002/jcc.23359
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- Article
Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH<sub>2</sub>.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1686, doi. 10.1002/jcc.23310
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Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1636, doi. 10.1002/jcc.23303
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- Article
Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1647, doi. 10.1002/jcc.23311
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A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: Test of force field models and application to proteins in the AlkB family.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1620, doi. 10.1002/jcc.23305
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Cover Image, Volume 34, Issue 19.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. i, doi. 10.1002/jcc.23358
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- Article
PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1697, doi. 10.1002/jcc.23292
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Corrected small basis set Hartree-Fock method for large systems.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1672, doi. 10.1002/jcc.23317
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Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells.
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- Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1611, doi. 10.1002/jcc.23298
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- Article