Journal of Computational Chemistry

Papers
(The H4-Index of Journal of Computational Chemistry is 24. 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 2021-04-01 to 2025-04-01.)
ArticleCitations
Beryllium bonding with noble gas atoms1800
Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters98
Boosting the conformational sampling by combining replica exchange with solute tempering and well‐sliced metadynamics86
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians84
Comment on “Superposition of Waves or Densities: Which Is the Nature of Chemical Resonance?” [J. Comput. Chem. 2021, 42, 412–417]64
Comparing the influence of explicit and implicit solvation models on site‐specific thermodynamic stability of proteins62
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A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group VIA (S, Se, and Te) Hydrides47
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids41
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How do spin‐scaled double hybrids designed for excitation energies perform for noncovalent excited‐state interactions? An investigation on aromatic excimer models38
Theoretical Insights Into Structures and U–C Bonding in the Uranium Benzyl Derivatives37
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns36
The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments36
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Comment on “A posteriori localization of many‐body excited states through simultaneous diagonalization”32
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Free energy change estimation: The Divide and Conquer MBAR method28
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