Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory.
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- Journal of Computational Chemistry, 2018, v. 39, n. 2, p. 117, doi. 10.1002/jcc.25090
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 2
Results: 8
1
2
Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 2, p. 130, doi. 10.1002/jcc.25093
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- Publication type:
- Article
3
Cover Image, Volume 39, Issue 2.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 2, p. i, doi. 10.1002/jcc.25116
- Publication type:
- Article
4
Toward an automated analysis of exchange pathways in spin-coupled systems.
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- Journal of Computational Chemistry, 2018, v. 39, n. 2, p. 81, doi. 10.1002/jcc.25081
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- Publication type:
- Article
5
Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 2, p. 93, doi. 10.1002/jcc.25084
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- Publication type:
- Article
6
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 2, p. 105, doi. 10.1002/jcc.25086
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- Publication type:
- Article
7
Noncovalent interactions between cisplatin and graphene prototypes.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 2, p. 71, doi. 10.1002/jcc.24920
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- Publication type:
- Article
8
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 2, p. 65, doi. 10.1002/jcc.24928
- Publication type:
- Article