Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 12
Results: 18
New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2020, doi. 10.1002/jcc.20721
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- Article
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2003, doi. 10.1002/jcc.20707
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- Article
Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding CASSCF wave functions into localized bonding schemes and their weights.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2013, doi. 10.1002/jcc.20718
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- Article
Coarse-graining: A procedure to generate equilibrated and relaxed models of amorphous polymers.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1929, doi. 10.1002/jcc.20723
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- Article
Can a physics-based, all-atom potential find a protein's native structure among misfolded structures? I. Large scale AMBER benchmarking.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2059, doi. 10.1002/jcc.20720
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- Article
Joint neighbors approximation of macromolecular solvent accessible surface area.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1974, doi. 10.1002/jcc.20550
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- Article
Fast evaluation of scaled opposite spin second-order Møller–Plesset correlation energies using auxiliary basis expansions and exploiting sparsity.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1953, doi. 10.1002/jcc.20590
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A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1936, doi. 10.1002/jcc.20676
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Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1990
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Speeding up parallel GROMACS on high-latency networks.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2075, doi. 10.1002/jcc.20703
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NLOPredict: Visualization and data analysis software for nonlinear optics.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1996, doi. 10.1002/jcc.20706
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Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2067, doi. 10.1002/jcc.20724
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- Article
Electron affinities of heavier phosphoryl and thiophosphoryl halides APX<sub>3</sub> (A = O, S and X = Br, I).
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2027, doi. 10.1002/jcc.20726
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- Article
New parallel algorithm for MP2 energy gradient calculations.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2034, doi. 10.1002/jcc.20731
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- Article
Peptide reagent design based on physical and chemical properties of amino acid residues.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2043, doi. 10.1002/jcc.20732
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- Article
Protein structure prediction aided by geometrical and probabilistic constraints.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1943, doi. 10.1002/jcc.20736
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Correlated ab initio quantum chemical calculations of di- and trisaccharide conformations.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1965, doi. 10.1002/jcc.20738
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- Article
Performance of the general amber force field in modeling aqueous POPC membrane bilayers.
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- Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2051
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- Article