Extending Chemoinformatics Techniques With JMolecular Energy: A Robust CDK‐Based Force Field Library.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70071
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- Article
Works matching IS 01928651 AND DT 2025 AND VI 46 AND IP 6
Results: 13
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CH Bond Activation Mechanism by a High‐Valent Dinuclear Copper Complex: Unraveling the Effect of a Base by a Theoretical Study.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70070
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- Article
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Dual‐Branch Graph Neural Network for Predicting Molecular Odors and Discovering the Relationship Between Functional Groups and Odors.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70069
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- Article
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Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster Model.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70066
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- Article
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Mechanistic Study of LIDT Reduction in KH<sub>2</sub>PO<sub>4</sub> With Y<sub>i</sub> Predicted by Density Functional Theory.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70065
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- Article
6
Not Just Another Crystal Field Software.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70063
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- Article
7
Increase Docking Score Screening Power by Simple Fusion With CNNscore.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70060
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- Publication type:
- Article
8
First Principles Global Optimization Method From Parallel Tempering Molecular Dynamics.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70057
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- Publication type:
- Article
9
Predicting Molecular Energies of Small Organic Molecules With Multi‐Fidelity Methods.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70056
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- Article
10
Theoretical Insights Into Structures and U–C Bonding in the Uranium Benzyl Derivatives.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70051
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- Article
11
Infrared Spectrum and UV‐Triggered Transformations of Matrix‐Isolated Meta‐Fluorothiophenol Supported by Ground and Excited State Theoretical Calculations.
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- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70045
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- Article
12
Optical Properties and Tautomerism of 2‐Carbamido‐1,3‐Indandione in Ground and Excited States.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.70041
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- Article
13
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 6, p. 1, doi. 10.1002/jcc.27400
- Publication type:
- Article