Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 13
Results: 10
Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1299, doi. 10.1002/jcc.26176
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- Article
Quantitative decomposition of resonance‐assisted hydrogen bond energy in β‐diketones into resonance and hydrogen bonding (π‐ and σ‐) components using molecular tailoring and function‐based approaches.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1285, doi. 10.1002/jcc.26175
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- Article
Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1271, doi. 10.1002/jcc.26174
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Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1261, doi. 10.1002/jcc.26173
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- Article
Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1310, doi. 10.1002/jcc.26172
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- Article
Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1252, doi. 10.1002/jcc.26171
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- Article
Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1242, doi. 10.1002/jcc.26170
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- Article
Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy.
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- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1234, doi. 10.1002/jcc.26169
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1229, doi. 10.1002/jcc.25924
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- Article
Cover Image, Volume 41, Issue 13.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 13, p. C1, doi. 10.1002/jcc.25923
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- Article