Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 27
Results: 8
SAnDReS 2.0: Development of machine‐learning models to explore the scoring function space.
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- Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2333, doi. 10.1002/jcc.27449
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- Article
Magnetic properties of CrMnGe<sub>n</sub> (n = 3–20) clusters.
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- Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2318, doi. 10.1002/jcc.27448
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- Article
How the addition of atomic hydrogen to a multiple bond can be catalyzed by water molecules.
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- Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2325, doi. 10.1002/jcc.27447
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- Article
Ionic liquids intercalation in titanium carbide MXenes: A first‐principles investigation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2294, doi. 10.1002/jcc.27444
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- Article
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2284, doi. 10.1002/jcc.27436
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- Article
Exchange‐correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction.
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- Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2270, doi. 10.1002/jcc.27431
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- Article
TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input.
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- Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2308, doi. 10.1002/jcc.27374
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 27, p. 2265, doi. 10.1002/jcc.27160
- Publication type:
- Article