Assessment of DFT Functionals for Structural Determination of Lanthanide(III) Complexes Using Ligand Field Splitting.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70034
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2025 AND VI 46 AND IP 2
Results: 14
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Suitability of Available Interatomic Potentials for Sn to Model Its 2D Allotropes.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70032
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- Article
3
Linear or Cyclic? Theoretical Investigation of Astrophysically Relevant Magnesium‐Bearing MgC<sub>n</sub>H Carbon Chains and Related Isomers.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70031
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- Article
4
COX‐2 Inhibitor Prediction With KNIME: A Codeless Automated Machine Learning‐Based Virtual Screening Workflow.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70030
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- Article
5
From Antipsychotic to Neuroprotective: Computational Repurposing of Fluspirilene as a Potential PDE5 Inhibitor for Alzheimer's Disease.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70029
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- Article
6
Coherent Excitation of the CH Stretching Vibrations in C<sub>2</sub>H<sub>4</sub><sup>+</sup>: The Role of the Derivative Coupling Studied by the Quantum Ehrenfest Method.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70028
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- Article
7
Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO‐MST Continuum Solvation Model.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70027
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- Article
8
A Cost‐Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light‐Driven Molecular Rotary Motor in Solution.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70023
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- Article
9
Photodissociation of Cr(CO)4bpy: A Non‐Adiabatic Dynamics Investigation.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70021
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- Article
10
A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70019
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- Article
11
Exploring Mechanism and Kinetics of 1,4‐Dioxane Oxidative Degradation by OH Radical: A Computational Quantum Chemistry Investigation.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70018
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- Article
12
goChem: A Composable Library for Multi‐Scale Computational Chemistry Data Analysis.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70004
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- Publication type:
- Article
13
Filling the Gap in LogP and pKa Evaluation for Saturated Fluorine‐Containing Derivatives With Machine Learning.
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- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.70002
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- Article
14
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 2, p. 1, doi. 10.1002/jcc.27396
- Publication type:
- Article