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 2022-08-01 to 2026-08-01.)

Article	Citations
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	84
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	79
Editorial Board	79
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	75
Editorial Board	61
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	59
DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni	57
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	55
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	54
Molecular electronic structure calculation via a quantum computer	52
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	50
Theoretical study on the effect of H2O on the formation mechanism of NOx precursor during 2-pyrrolidone pyrolysis	50
Theoretical analysis of the electronic and supramolecular structure of 1,3-disubstituted 2-amino-1,3-benzimidazol-2-iminium iodides	47
Electronic and structural modulation of the B- and N-doped phenine nanotubes	46
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	44
Adsorption and sensing properties of Pd-MoTe2 on decomposed components of C4F7N gas mixture: A first-principle study	43
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	43
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	42
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	42
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	41
Solid-state fluorescence modulation and DFT analysis of charge-transfer cocrystal of anthracene-chalcone-pyridine compounds	40
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	40
The sensing mechanism of Rh3 doped GaSe monolayer toward SF6 decomposition products: A first-principle study	38
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides	37
Exploring the role of hydrostatic pressure variation in tailoring essential physical properties of thermodynamically stable La2Zr2O7 pyrochlore oxide for high-performance photovoltaics: A first princi	34

Molecular insights into the adsorption and self-assembly of charged copolypeptides on silica	33
A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	33
Unraveling donor-acceptor bonding in	32
Computational selection of singlet fission colorants	32
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	32
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	31
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	31
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	31