Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 7
Results: 7
Comment on "Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms‐in‐molecules descriptors, binding energies, and energy components of symmetry‐adapted perturbation theory".
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- Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 516, doi. 10.1002/jcc.26475
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Assessment of long‐range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts.
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- Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 505, doi. 10.1002/jcc.26473
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- Article
A diagonalization‐free optimization algorithm for solving Kohn–Sham equations of closed‐shell molecules.
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- Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 492, doi. 10.1002/jcc.26472
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Computational prediction on the catalytic activity of heterobimetallic complex featuring MMˊ triple bond in acetylene cyclotrimerization: Mechanistic study.
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- Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 484, doi. 10.1002/jcc.26471
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Fragmentation of natural orbital occupation numbers‐based diagnostic of differential multireference character in complexes with hydrogen bonds.
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- Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 475, doi. 10.1002/jcc.26470
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- Article
Revisiting the effect of f‐functions in predicting the right reaction mechanism for hypervalent iodine reagents.
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- Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 470, doi. 10.1002/jcc.26469
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 7, p. 465, doi. 10.1002/jcc.26250
- Publication type:
- Article