Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 14
Results: 10
Aspartate: An interesting model for analyzing dipole‐ion and ion pair interactions through its oppositely charged amine and acid groups.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1402, doi. 10.1002/jcc.26184
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Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1395, doi. 10.1002/jcc.26183
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Computational screening of transition metal/p‐block hybrid electrocatalysts for CO<sub>2</sub> reduction.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1384, doi. 10.1002/jcc.26182
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Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1368, doi. 10.1002/jcc.26181
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Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree structure.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1353, doi. 10.1002/jcc.26180
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Molecular dynamics analysis of Mg<sup>2+</sup>‐dependent cleavage of a pistol ribozyme reveals a fail‐safe secondary ion for catalysis.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1345, doi. 10.1002/jcc.26179
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Origin of pressure‐induced insulator‐to‐metal transition in the van der Waals compound FePS<sub>3</sub> from first‐principles calculations.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1337, doi. 10.1002/jcc.26178
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Interplay between two spin states determines the hydroxylation catalyzed by P<sub>450</sub> monooxygenase from Trichoderma brevicompactum.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1330, doi. 10.1002/jcc.26177
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Issue Information.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1325, doi. 10.1002/jcc.25928
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Cover Image, Volume 41, Issue 14.
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- Journal of Computational Chemistry, 2020, v. 41, n. 14, p. C1, doi. 10.1002/jcc.25927
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- Article