Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 20
Results: 10
[Cu<sub>6</sub>(NGuaS)<sub>6</sub>]<sup>2+</sup> and its oxidized and reduced derivatives: Confining electrons on a torus.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1752, doi. 10.1002/jcc.24798
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Cover Image, Volume 38, Issue 20.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. i, doi. 10.1002/jcc.24860
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Four faces of the interaction between ions and aromatic rings.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1762, doi. 10.1002/jcc.24816
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An alternative to the 'Star Path' enhancement of the ADMA linear scaling method for protein modeling.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1774, doi. 10.1002/jcc.24817
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Exploring possible reaction pathways for the o-atom transfer reactions to unsaturated substrates catalyzed by a [Ni-NO<sub>2</sub>] ↔ [Ni-NO] redox couple using DFT methods.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1780, doi. 10.1002/jcc.24818
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A quantitative analysis of light-driven charge transfer processes using voronoi partitioning of time dependent DFT-derived electron densities.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1811, doi. 10.1002/jcc.24822
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On the applicability of density functional theory to manganese-based complexes with catalytic activity toward water oxidation.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1747, doi. 10.1002/jcc.24819
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Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1799, doi. 10.1002/jcc.24821
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Producing DFT/MM enzyme reaction trajectories from SCC-DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reaction.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1789, doi. 10.1002/jcc.24820
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Issue Information.
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- Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1741, doi. 10.1002/jcc.24568
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- Article