Nature of partial sigma bond.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 26, p. 2251, doi. 10.1002/jcc.27445
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 26
Results: 8
1
2
The interaction of thiocyanate with peptides—A computational study.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 26, p. 2214, doi. 10.1002/jcc.27440
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- Publication type:
- Article
3
Size‐consistency and orbital‐invariance issues revealed by VQE‐UCCSD calculations with the FMO scheme.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 26, p. 2204, doi. 10.1002/jcc.27438
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- Publication type:
- Article
4
Effective prediction of SnO<sub>2</sub> conduction band edge potential: The key role of surface oxygen vacancies.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 26, p. 2198, doi. 10.1002/jcc.27434
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- Publication type:
- Article
5
Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds III: QM/MM MD simulations of solid‐state systems at the example of layered carbon structures.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 26, p. 2186, doi. 10.1002/jcc.27428
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- Publication type:
- Article
6
POMSimulator: An open‐source tool for predicting the aqueous speciation and self–assembly mechanisms of polyoxometalates.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 26, p. 2242, doi. 10.1002/jcc.27389
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- Publication type:
- Article
7
The role of microenvironments on computed vibrationally‐resolved emission spectra: The case of oxazines.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 26, p. 2232, doi. 10.1002/jcc.27385
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- Publication type:
- Article
8
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 26, p. 2181, doi. 10.1002/jcc.27159
- Publication type:
- Article