Journal of Computational Chemistry

Papers
(The H4-Index of Journal of Computational Chemistry is 23. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-11-01 to 2025-11-01.)
ArticleCitations
Issue Information2545
226
116
101
Issue Information98
Hydrostatic Pressure Effects on the Mechanical, Thermodynamic, Structural, Electronic, and Optical Attributes of AcGaO3: Implications for Renewable Energy Systems67
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches63
56
Quantification of Lewis Acidity and Lewis Basicity: A Density‐Based Reactivity Theory Study55
Front Cover52
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata46
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO2 into formic acid45
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids44
FFLUX molecular simulations driven by atomic Gaussian process regression models42
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing28
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns28
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation28
Front Cover28
Revisiting the “Cluster‐In‐Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case26
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals26
Accurate and Cost‐Efficient DLPNO‐CCSD(T)‐Based Feller‐Peterson‐Dixon Protocols Calibrated on Association Reactions of Li+ Ion With Mixed Organic Carbonates26
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry25
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation25
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential23
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