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 2022-05-01 to 2026-05-01.)

Article	Citations
First-principles study on the stability of different coordination structures of manganese (II) -pyrimidine complexes	72
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	69
Editorial Board	69
Electronic structure correction via DFT	66
Editorial Board	54
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	54
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	54
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	54
Editorial Board	52
Charge fluctuation of simple substances in 3-dimensional lattices	52
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	50
DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni	49
Hydrogen storage on a star-like CBe₅Li₅+ superalkali cluster featuring planar pentacoordinate carbon	49
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	43
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	41
Molecular electronic structure calculation via a quantum computer	41
Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB	41
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	41
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	41
Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study	39
ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive	37
A DFT study of structural, electronic, optical, mechanical, thermoelectric, and magnetic properties of Pb-halide perovskites LiPbX3 (X = Cl, Br, and I) for photovoltaic applications	37
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	36
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	36
Molecular insights into the adsorption and self-assembly of charged copolypeptides on silica	35

Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	35
Theoretical study on the effect of H2O on the formation mechanism of NOx precursor during 2-pyrrolidone pyrolysis	34
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	32
Theoretical analysis of the electronic and supramolecular structure of 1,3-disubstituted 2-amino-1,3-benzimidazol-2-iminium iodides	31
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	31
Covalent triazine framework (CTF-0) as a drug delivery system for anti-cancer drugs mercaptopurine and thiotepa: A DFT and MD simulation study on drug adsorption	31
Electronic and structural modulation of the B- and N-doped phenine nanotubes	31
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	31