Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 3
Results: 16
A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO<sub>2</sub><sup>-</sup>.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 337, doi. 10.1002/jcc.21059
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Enveloping triangulation method for detecting internal cavities in proteins and algorithm for computing their surface areas and volumes.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 346, doi. 10.1002/jcc.21060
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Does α-effect exist in E2 reactions? A G2(+) investigation.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 358, doi. 10.1002/jcc.21061
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Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 366, doi. 10.1002/jcc.21062
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Møller–Plesset perturbation energies and distances for HeC<sub>20</sub> extrapolated to the complete basis set limit.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 379, doi. 10.1002/jcc.21063
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The mechanism of double proton transfer in dimers of uracil and 2-thiouracil—The reaction force perspective.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 389, doi. 10.1002/jcc.21064
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An efficient algorithm for energy gradients and orbital optimization in valence bond theory.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 399, doi. 10.1002/jcc.21065
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Site specificity of the <sup>α</sup>C&bond;H bond dissociation energy for a naturally occurring β-hairpin peptide—An ab initio study.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 407, doi. 10.1002/jcc.21066
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Modeling high pressure reactivity in unsaturated systems: Application to dimethylacetylene.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 415, doi. 10.1002/jcc.21068
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Molecular dynamics/order parameter extrapolation for bionanosystem simulations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 423, doi. 10.1002/jcc.21071
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Selective oxidation of styrene on an oxygen-adsorbed Au(111): A density functional theory study.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 438, doi. 10.1002/jcc.21072
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Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 447, doi. 10.1002/jcc.21073
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Intruder states in multireference perturbation theory: The ground state of manganese dimer.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 468, doi. 10.1002/jcc.21074
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A molecular mechanics force field for lignin.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 457, doi. 10.1002/jcc.21075
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Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 479, doi. 10.1002/jcc.21076
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Theoretical understanding on the v<sub>1</sub>-SO<STACK><sub>4</sub><sup>2-</sup></STACK> band perturbed by the formation of magnesium sulfate ion pairs.
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- Journal of Computational Chemistry, 2009, v. 30, n. 3, p. 493, doi. 10.1002/jcc.21077
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- Article