Front Cover.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. C1, doi. 10.1002/jcc.27364
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Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 14
Results: 12
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Limiting factors in the accuracy of DFT calculation for redox potentials.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1177, doi. 10.1002/jcc.27320
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- Article
3
Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge<sub>6</sub> cluster anions.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1087, doi. 10.1002/jcc.27317
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- Article
4
Advances in machine learning with chemical language models in molecular property and reaction outcome predictions.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1160, doi. 10.1002/jcc.27315
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- Article
5
Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general‐purpose reactivity indicator.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1152, doi. 10.1002/jcc.27314
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- Article
6
A neural network potential based on pairwise resolved atomic forces and energies.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1143, doi. 10.1002/jcc.27313
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- Article
7
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1130, doi. 10.1002/jcc.27311
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- Article
8
Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1078, doi. 10.1002/jcc.27307
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- Article
9
Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3 as a model system.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1067, doi. 10.1002/jcc.27306
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- Article
10
Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes.
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- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1112, doi. 10.1002/jcc.27299
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- Article
11
CO<sub>2</sub> reduction using aluminum hydride: Generation of in‐situ frustrated Lewis pairs and small molecule activation therein.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1098, doi. 10.1002/jcc.27285
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- Article
12
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 14, p. 1061, doi. 10.1002/jcc.27147
- Publication type:
- Article