Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 16
Results: 10
Trajectory on‐the‐fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1549, doi. 10.1002/jcc.26199
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MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all‐atom molecular dynamics simulations.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1564, doi. 10.1002/jcc.26198
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Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1538, doi. 10.1002/jcc.26197
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Natural transition orbitals for complex two‐component excited state calculations.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1557, doi. 10.1002/jcc.26196
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Statistical mechanical prediction of ligand perturbation to RNA secondary structure and application to riboswitches.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1521, doi. 10.1002/jcc.26195
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QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1509, doi. 10.1002/jcc.26194
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Absorption and emission properties of 5‐phenyl tris(8‐hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1497, doi. 10.1002/jcc.26193
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Evaluation the synergistic antitumor effect of methotrexate–camptothecin codelivery prodrug from self‐assembly process to acid‐catalyzed both drugs release: A comprehensive theoretical study.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1486, doi. 10.1002/jcc.26192
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Issue Information.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1481, doi. 10.1002/jcc.25936
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- Article
Cover Image, Volume 41, Issue 16.
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- Journal of Computational Chemistry, 2020, v. 41, n. 16, p. C1, doi. 10.1002/jcc.25935
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- Article