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 2021-05-01 to 2025-05-01.)

Article	Citations
Cover Image	1884
Another look at energetically quasi‐degenerate structures of the gold cluster Au₂₇^q with q = 1, 0, −1	112
	91
Improving the reliability of machine learned potentials for modeling inhomogeneous liquids	88
Issue Information	67
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation	64
	63
Issue Information	62
A fast approximate extension of the interacting quantum atoms energy decomposition to excited states	58
Issue Information	51
	47
	42
Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing	41
Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches	40
FFLUX molecular simulations driven by atomic Gaussian process regression models	39
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns	39
Identification of novel inhibitors of SARS‐CoV‐2 main protease (M^pro) from Withania sp. by molecular docking and molecular dynamics simulation	36
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential	35
Front Cover	34
An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine	32
Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies	31
Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions	31
Alanine boronic acid functionalized UiO‐66 MOF as a nanoreactor for the conversion of CO₂ into formic acid	31
Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry	25