Cover Image.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70150
- Publication type:
- Article
Works matching IS 01928651 AND DT 2025 AND VI 46 AND IP 14
Results: 14
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Organodichalcogenide Structure and Stability: Hierarchical Ab Initio Benchmark and DFT Performance Study.
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- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70142
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- Publication type:
- Article
3
Electronic Structure and Vibrational Properties of Indenotetracene‐Based Crystal.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70141
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- Publication type:
- Article
4
Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr‐Compounds for Biomedical and Material Science Applications.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70140
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- Publication type:
- Article
5
Exploring Monomer‐Amino Acid Interactions in Mimicking Mips for PSA Detection—Using the Novel MBASM Approach.
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- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70139
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- Publication type:
- Article
6
First‐Principles Study of Tuneable Electrochemical Performance of Zr‐Based Bimetallic Mxenes as Anode Materials for Li and Na‐Ion Batteries: Exploring the Synergistic Effect of Transition Metals.
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- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70138
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- Article
7
AI‐Assisted Protein–Peptide Complex Prediction in a Practical Setting.
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- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70137
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- Publication type:
- Article
8
Non‐Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy Scans.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70136
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- Publication type:
- Article
9
Quantifying the Cooperativity of Backbone Hydrogen Bonding.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70133
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- Publication type:
- Article
10
Parallelization of Particle‐Based Reaction–Diffusion Simulations Using MPI.
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- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70132
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- Publication type:
- Article
11
Development and Validation of Atomic Group Descriptors for Substituent Effects.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70131
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- Publication type:
- Article
12
Comparative Study of Predicting Radical CH Functionalization Sites in Nitrogen Heteroarenes Using a Radical General‐Purpose Reactivity Indicator and the Radical Fukui Function.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70130
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- Publication type:
- Article
13
Rate Constants and Energetics of the H<sub>2</sub>SiO + H Reaction System: RP‐VTST/MT and VRC Calculations.
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- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.70115
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- Publication type:
- Article
14
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2025, v. 46, n. 14, p. 1, doi. 10.1002/jcc.27408
- Publication type:
- Article