Front Cover.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. C1, doi. 10.1002/jcc.27362
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- Article
Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 12
Results: 12
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Theoretical investigations of the substituent effect on the opto‐electronic properties of the linearly fused napthadithiophene‐based molecules.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 915, doi. 10.1002/jcc.27301
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- Article
3
Structures and stability of I<sub>2</sub> and ICl complexes with pyridine: Ab initio and DFT study.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 903, doi. 10.1002/jcc.27300
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- Article
4
Enhancement of energy decomposition analysis in fragment molecular orbital calculations.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 898, doi. 10.1002/jcc.27297
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- Article
5
A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 863, doi. 10.1002/jcc.27296
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6
Superatom molecular orbital in C<sub>80</sub>.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 827, doi. 10.1002/jcc.27289
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- Article
7
Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 834, doi. 10.1002/jcc.27288
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- Article
8
Adaptive lambda schemes for efficient relative binding free energy calculation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 855, doi. 10.1002/jcc.27287
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- Article
9
DFT insights into LaFeO<sub>3</sub> with Mn substitution: A promising path to energy‐efficient magneto‐optical applications.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 843, doi. 10.1002/jcc.27286
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- Article
10
Predicting the activity of methoxyphenol derivatives antioxidants: II—Importance of the nature of the solvent on the mechanism, a DFT study.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 886, doi. 10.1002/jcc.27284
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- Article
11
Two‐ and one‐photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 878, doi. 10.1002/jcc.27282
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- Article
12
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 821, doi. 10.1002/jcc.27145
- Publication type:
- Article