Highly Efficient Numerical Method for Modeling Mofs Containing Transition Metal Ions.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.27546
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2025 AND VI 46 AND IP 5
Results: 11
1
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Effects of a Polarizable Force Field on Membrane Dynamics: Surface Viscosity, Lipid Diffusion, and Peptide Induced Pore Formation.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.70001
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- Publication type:
- Article
3
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.27399
- Publication type:
- Article
4
Book Review: "Electron Localization‐Delocalization Matrices" by Chérif F. Matta, Paul W. Ayers, and Ronald Cook.
- Published in:
- 2025
- By:
- Publication type:
- Book Review
5
Metal Dimers‐Doped h‐BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.70062
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- Publication type:
- Article
6
Evaluation of Density‐Functional Tight‐Binding Methods for Simulation of Protic Molecular Ion Pairs.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.70064
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- Publication type:
- Article
7
Mechanistic Study of the Carbonylation of Aziridines to β‐Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts Effects.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.70061
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- Publication type:
- Article
8
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.70059
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- Publication type:
- Article
9
Elongation Method‐Based Alternating Multi‐Directional Automated Property Optimization Process and Its Application.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.70058
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- Publication type:
- Article
10
Recurrent Neural Network/Machine Learning Predictions of Reactive Channels in H<sup>+</sup> + C<sub>2</sub>H<sub>4</sub> at E<sub>Lab</sub> = 30 eV: A Prototype of Ion Cancer Therapy Reactions.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.70033
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- Publication type:
- Article
11
A Robust and Versatile QM/MM Interface for Molecular Dynamics in GROMOS.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 5, p. 1, doi. 10.1002/jcc.70053
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- Publication type:
- Article