Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 5
Results: 14
Development of parallel density functional program using distributed matrix to calculate all-electron canonical wavefunction of large molecules.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 984, doi. 10.1002/jcc.20549
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- Article
A new outer boundary formulation and energy corrections for the nonlinear Poisson–Boltzmann equation.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 909, doi. 10.1002/jcc.20565
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- Article
Improved grid-based algorithm for Bader charge allocation.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 899, doi. 10.1002/jcc.20575
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- Article
Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 938, doi. 10.1002/jcc.20586
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A generalized direct-particle-deletion scheme for the calculation of chemical potential and solubilities of small- and medium-sized molecules in amorphous polymers.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 877, doi. 10.1002/jcc.20594
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- Article
An ant algorithm for the conformational analysis of flexible molecules.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 890, doi. 10.1002/jcc.20595
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- Article
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 839, doi. 10.1002/jcc.20604
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- Article
Electric field effects on the performance of a candidate multipole molecular switch: A quantum computational study.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 922, doi. 10.1002/jcc.20606
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- Article
Theoretical study on the methyl radical with chlorinated methyl radicals CH<sub>3-n</sub>Cl<sub>n</sub> (n = 1, 2, 3) and CCl<sub>2</sub>.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 865, doi. 10.1002/jcc.20613
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New insights on the bridge carbon–carbon bond in propellanes: A theoretical study based on the analysis of the electron localization function.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 857, doi. 10.1002/jcc.20615
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Calculation of relative binding affinities of fructose 1,6-bisphosphatase mutants with adenosine monophosphate using free energy perturbation method.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 932, doi. 10.1002/jcc.20617
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Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with CH<sub>3</sub>CF<sub>2</sub>Cl and CH<sub>3</sub>CFCl<sub>2</sub>: A dual level direct dynamics study.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 975, doi. 10.1002/jcc.20665
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- Article
Computation of large systems with an economic basis set: Structures and reactivity indices of nucleic acid base pairs from density functional theory.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 967, doi. 10.1002/jcc.20670
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- Article
On the molecular electron structure of three phosphinine-containing macrocycles.
- Published in:
- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 958, doi. 10.1002/jcc.20679
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- Article