OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Computational Chemistry is 25. 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 2021-06-01 to 2025-06-01.)

Article	Citations
	1986
Issue Information	133
	93
Issue Information	90
Issue Information	68
	68
	65
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	63
An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine	55
Identification of novel inhibitors of SARS‐CoV‐2 main protease (M^pro) from Withania sp. by molecular docking and molecular dynamics simulation	47
Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies	47
Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions	45
A fast approximate extension of the interacting quantum atoms energy decomposition to excited states	43
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	42
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	40
Front Cover	40
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	37
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	36
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	35
Cover Image	33
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO₂ into formic acid	32
FFLUX molecular simulations driven by atomic Gaussian process regression models	32
Front Cover	31
Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation	26
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals	25