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A Fukui function-guided genetic algorithm. Assessment on structural prediction of Si<sub> n</sub> ( n = 12-20) clusters.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1668, doi. 10.1002/jcc.24810
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1655, doi. 10.1002/jcc.24632
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- Article
Theoretical evidence for bond stretch isomerism in Grubbs olefin metathesis.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1704, doi. 10.1002/jcc.24814
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- Article
Accuracy of finite-difference harmonic frequencies in density functional theory.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1678, doi. 10.1002/jcc.24811
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- Article
Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1693, doi. 10.1002/jcc.24813
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- Article
Current density analysis of electron transport through molecular wires in open quantum systems.
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- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1685, doi. 10.1002/jcc.24812
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- Article
Theoretical insights into the nature of PtSn bond: Reevaluating the bonding/back-bonding properties of trichlorostannate with comparison to the cyano ligand.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1712, doi. 10.1002/jcc.24815
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- Article
Cover Image, Volume 38, Issue 19.
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- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. i, doi. 10.1002/jcc.24852
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- Article
Cassandra: An open source Monte Carlo package for molecular simulation.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1727, doi. 10.1002/jcc.24807
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- Article
On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C<sub>20</sub> (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations.
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- Journal of Computational Chemistry, 2017, v. 38, n. 19, p. 1661, doi. 10.1002/jcc.24809
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- Article