Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 21
Results: 8
Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory.
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- Journal of Computational Chemistry, 2020, v. 41, n. 21, p. 1921, doi. 10.1002/jcc.26363
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Anionic behavior and single‐molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analyses.
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- Journal of Computational Chemistry, 2020, v. 41, n. 21, p. 1912, doi. 10.1002/jcc.26362
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Conformational and electronic study of dopamine interacting with the D<sub>2</sub> dopamine receptor.
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- Journal of Computational Chemistry, 2020, v. 41, n. 21, p. 1898, doi. 10.1002/jcc.26361
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Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be<sub>2</sub>Mg<sub>n</sub><sup>Q</sup> (Q = 0, −1; n = 1–11) clusters DFT study.
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- Journal of Computational Chemistry, 2020, v. 41, n. 21, p. 1885, doi. 10.1002/jcc.26359
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Solvent effect on excited state potential energy surfaces of Thioflavin T. Qualitatively different results by TDDFT and SA‐2‐CASSCF methods.
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- Journal of Computational Chemistry, 2020, v. 41, n. 21, p. 1874, doi. 10.1002/jcc.26358
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LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory.
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- Journal of Computational Chemistry, 2020, v. 41, n. 21, p. 1931, doi. 10.1002/jcc.26353
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Issue Information.
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- Journal of Computational Chemistry, 2020, v. 41, n. 21, p. 1869, doi. 10.1002/jcc.25956
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- Article
Cover Image, Volume 41, Issue 21.
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- Journal of Computational Chemistry, 2020, v. 41, n. 21, p. C1, doi. 10.1002/jcc.25955
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- Article