Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 13
Results: 11
Mutual influence of non‐covalent interactions formed by imidazole: A systematic quantum‐chemical study.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1046, doi. 10.1002/jcc.27309
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- Article
First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO<sub>3</sub>: For renewable energy applications.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1008, doi. 10.1002/jcc.27308
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- Article
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1033, doi. 10.1002/jcc.27304
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- Article
Evaluating quantum entanglement generation in two‐dimensional graphene systems through lithium ion interactions: A DFT‐based study.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1002, doi. 10.1002/jcc.27303
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- Article
Application to nonlinear optical properties of the RSX‐QIDH double‐hybrid range‐separated functional.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 995, doi. 10.1002/jcc.27302
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- Article
Machine learning‐guided design of potent darunavir analogs targeting HIV‐1 proteases: A computational approach for antiretroviral drug discovery.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 953, doi. 10.1002/jcc.27298
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On the sensitivity of computed partial charges toward basis set and (exchange‐)correlation treatment.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 1017, doi. 10.1002/jcc.27294
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- Article
Exploring the Tl2H2 potential energy surface: A comparative analysis with group 13 systems and experiment.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 985, doi. 10.1002/jcc.27293
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- Article
Machine learning‐assisted search for novel coagulants: When machine learning can be efficient even if data availability is low.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 937, doi. 10.1002/jcc.27292
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- Article
MARVEL analysis of high‐resolution rovibrational spectra of 13C16O2.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 969, doi. 10.1002/jcc.27266
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 931, doi. 10.1002/jcc.27146
- Publication type:
- Article