OOIR: Observatory of International Research

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 2022-05-01 to 2026-05-01.)

Article	Citations
	375
	153
	135
Issue Information	108
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	80
	76
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	69
Revisiting the “Cluster‐In‐Solvent” Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case	61
K ₄ Carbon Modifications by Modulating Phonon Eigenvectors	57
FFLUX molecular simulations driven by atomic Gaussian process regression models	56
A density fitting scheme for the fast evaluation of molecular electrostatic potential	55
Front Cover	44
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	35
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	33
Energy and Real Space Characteristics of Non‐Covalent Interactions Across the Periodic Table	33
Front Cover	32
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	31
Quantification of Lewis Acidity and Lewis Basicity: A Density‐Based Reactivity Theory Study	31
REG – CCSD (T): A New Efficient CCSD (T) Approach Accelerated by th	30
Ab initiostudies of counterion effects in molecular quantum‐dot cellular automata	30
Microcanonical Rate Constants With Rice–Ramsperger–Kassel–Marcus in Eyringpy	28
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO₂ into formic acid	27
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	26
Accurate and Cost‐Efficient DLPNO‐CCSD(T)‐Based Feller‐Peterson‐Dixon Protocols Calibrated on Association Reactions of Li⁺ Ion With Mixed Organic Carbonates	26
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	24