Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 20
Results: 7
Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules—Preliminary validations of a polarizable potential by ab initio quantum chemistry.
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- Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1430, doi. 10.1002/jcc.26555
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- Article
Unveiling gas‐phase oxidative coupling of methane via data analysis.
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- Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1447, doi. 10.1002/jcc.26554
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- Article
Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models.
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- Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1419, doi. 10.1002/jcc.26553
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Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling.
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- Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1402, doi. 10.1002/jcc.26552
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- Article
QSARINS‐Chem standalone version: A new platform‐independent software to profile chemicals for physico‐chemical properties, fate, and toxicity.
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- Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1452, doi. 10.1002/jcc.26551
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- Article
Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids.
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- Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1390, doi. 10.1002/jcc.26550
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1385, doi. 10.1002/jcc.26301
- Publication type:
- Article