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 2020-11-01 to 2024-11-01.)

Article	Citations
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems	1263
A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications	64
CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening	62
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation	55
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures	55
AutoMeKin2021: An open‐source program for automated reaction discovery	54
The SHARK integral generation and digestion system	49
XEDA, a fast and multipurpose energy decomposition analysis program	49
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional	48
New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems	42
Electrophilicity index revisited	41
Massively parallel quantum chemical density matrix renormalization group method	38
Study of mechanical, optical, and thermoelectric characteristics ofBa₂XMoO₆(X = Zn, Cd) double perovskite for energy harvesting	37
Comparison of many‐particle representations for selected‐CI I: A tree based approach	32
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations	31
Automation of AMOEBA polarizable force field for small molecules: Poltype 2	30
Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents	30
Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern	29
Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters	29
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations	29
CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field	28
Exploration of potential inhibitors for tuberculosis via structure‐based drug design, molecular docking, and molecular dynamics simulation studies	27
PyUNIxMD: A Python‐based excited state molecular dynamics package	27
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files	26
Advances in vibrational configuration interaction theory ‐ part 2: Fast screening of the correlation space	25