Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 24
Results: 10
Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes.
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- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2146, doi. 10.1002/jcc.25866
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Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian‐based constant potential molecular dynamics simulation study.
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- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2131, doi. 10.1002/jcc.25865
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Theoretical prediction of Ni(I)‐catalyst for hydrosilylation of pyridine and quinoline.
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- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2119, doi. 10.1002/jcc.25864
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Halogen bonding with the halogenabenzene bird structure, halobenzene, and halocyclopentadiene.
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- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2111, doi. 10.1002/jcc.25863
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Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics.
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- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2103, doi. 10.1002/jcc.25862
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Development of an ATP force field for coarse‐grained simulation of ATPases and its application to the maltose transporter.
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- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2096, doi. 10.1002/jcc.25861
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Vibrational echo spectroscopy of aqueous sodium bromide solutions from first principles simulations.
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- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2086, doi. 10.1002/jcc.25860
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A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation.
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- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2072, doi. 10.1002/jcc.25844
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Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. 2067, doi. 10.1002/jcc.25502
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- Article
Cover Image, Volume 40, Issue 24.
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- Journal of Computational Chemistry, 2019, v. 40, n. 24, p. C1, doi. 10.1002/jcc.25464
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- Article