Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 19, p. 1789, doi. 10.1002/jcc.25832
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 19
Results: 8
1
2
Substitution effects on olefin epoxidation catalyzed by Oxoiron(IV) porphyrin π‐cation radical complexes: A dft study.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 19, p. 1780, doi. 10.1002/jcc.25831
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- Publication type:
- Article
3
A greener catalyst for hydroboration of imines—external electric field modify the reaction mechanism.
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- Journal of Computational Chemistry, 2019, v. 40, n. 19, p. 1772, doi. 10.1002/jcc.25830
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- Publication type:
- Article
4
Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te).
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 19, p. 1740, doi. 10.1002/jcc.25829
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- Publication type:
- Article
5
Voronoi‐based detection of pockets in proteins defined by large and small probes.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 19, p. 1758, doi. 10.1002/jcc.25828
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- Publication type:
- Article
6
Tunable model promoters in DFT simulations of catalysts.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 19, p. 1752, doi. 10.1002/jcc.25827
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- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 19, p. 1735, doi. 10.1002/jcc.25430
- Publication type:
- Article
8
Cover Image, Volume 40, Issue 19.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 19, p. C1, doi. 10.1002/jcc.25439
- Publication type:
- Article