Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 29
Results: 8
Spin‐inversion mechanisms in O<sub>2</sub> binding to a model heme compound: A perspective from nonadiabatic wave packet calculations.
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- Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2527, doi. 10.1002/jcc.26409
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- Article
Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation.
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- Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2504, doi. 10.1002/jcc.26405
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- Article
Toward universal substituent constants: Model chemistry sensitivity of descriptors from the quantum theory of atoms in molecules.
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- Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2485, doi. 10.1002/jcc.26404
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- Article
Nonrigid water octamer: Computations with the 8‐cube.
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- Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2469, doi. 10.1002/jcc.26402
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- Article
Assessing the validity of DLPNO‐CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions.
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- Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2459, doi. 10.1002/jcc.26401
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- Article
Block deformation analysis: Density matrix blocks as intramolecular deformation density.
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- Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2446, doi. 10.1002/jcc.26400
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2441, doi. 10.1002/jcc.25988
- Publication type:
- Article
Cover Image.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 29, p. C1, doi. 10.1002/jcc.25987
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- Article