Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 25
Results: 10
NBO 7.0: New vistas in localized and delocalized chemical bonding theory.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2234, doi. 10.1002/jcc.25873
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Donor→acceptor coordination interactions in 1,3‐bis(NHC)triazenyl Cations: An electronic structure analysis.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2207, doi. 10.1002/jcc.25872
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Introduction of a bounded penalty function in contact‐assisted simulations of protein structures to omit false restraints.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2164, doi. 10.1002/jcc.25847
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Quantum effects on the stability of the He<sub>5</sub>I<sub>2</sub> van der Waals conformers.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2200, doi. 10.1002/jcc.25870
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autoCAS: A Program for Fully Automated Multiconfigurational Calculations.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2216, doi. 10.1002/jcc.25869
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On the geometry dependence of tuned‐range separated hybrid functionals.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2191, doi. 10.1002/jcc.25868
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Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowires.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2179, doi. 10.1002/jcc.25867
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PyFrag 2019—Automating the exploration and analysis of reaction mechanisms.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2227, doi. 10.1002/jcc.25871
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Issue Information.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. 2159, doi. 10.1002/jcc.25442
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- Article
Cover Image, Volume 40, Issue 25.
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- Journal of Computational Chemistry, 2019, v. 40, n. 25, p. C1, doi. 10.1002/jcc.25439
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- Article