Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 4
Results: 13
Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 391, doi. 10.1002/jcc.21976
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- Article
On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 442, doi. 10.1002/jcc.21987
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Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e<sup>−</sup> + F<sub>2</sub> → F.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 355, doi. 10.1002/jcc.21958
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- Article
Understanding cross-boundary events in ONIOM QM:QM' calculations.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 406, doi. 10.1002/jcc.21982
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Direct evaluation of individual hydrogen bond energy in situ in intra- and intermolecular multiple hydrogen bonds system.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 379, doi. 10.1002/jcc.21975
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- Article
Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 435, doi. 10.1002/jcc.21986
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- Article
Ab Initio direct classical trajectory investigation on the S<sub>N</sub>2 reaction of F<sup>−</sup> with NH<sub>2</sub>F: Nonstatistical central barrier recrossing dynamics.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 401, doi. 10.1002/jcc.21979
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- Article
Modeling nonlinear optics of nanosystems with sum-over-states model.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 466, doi. 10.1002/jcc.21992
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- Article
A computational study on the hydrogen adsorption capacity of various lithium-Doped boron hydrides.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 425, doi. 10.1002/jcc.21985
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- Article
Convergence and error estimation in free energy calculations using the weighted histogram analysis method.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 453, doi. 10.1002/jcc.21989
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On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 363, doi. 10.1002/jcc.21962
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- Article
Structure and properties of the aluminum borates Al(BO<sub>2</sub>)<sub> n</sub> and Al(BO<sub>2</sub>)<sub> n</sub><sup>−</sup>, ( n = 1-4).
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 416, doi. 10.1002/jcc.21984
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- Article
Durandal: Fast exact clustering of protein decoys.
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- Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 471, doi. 10.1002/jcc.21988
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- Article