OOIR: Observatory of International Research

Papers

(The H4-Index of Computational and Theoretical Chemistry is 31. 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 2022-01-01 to 2026-01-01.)

Article	Citations
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	110
First-principles study on the stability of different coordination structures of manganese (II) -pyrimidine complexes	64
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	61
Editorial Board	61
Solid-state fluorescence modulation and DFT analysis of charge-transfer cocrystal of anthracene-chalcone-pyridine compounds	60
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	54
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	54
Editorial Board	53
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm	52
Charge fluctuation of simple substances in 3-dimensional lattices	51
Introduction of 5-membered boron-oxygen-heterocyclic carbene and its Si and Ge homologs and the M–L bonding analysis in their complexes with coinage metals: A theoretical study	50
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	49
Editorial Board	49
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	48
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	48
A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	44
Computational selection of singlet fission colorants	44
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	42
Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB	41
Electronic structure correction via DFT	41
Hydrogen storage on a star-like CBe₅Li₅+ superalkali cluster featuring planar pentacoordinate carbon	38
Unraveling donor-acceptor bonding in	38
DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni	37
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	35
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	35

Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	34
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	34
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	34
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	33
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	31
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	31