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 2022-06-01 to 2026-06-01.)

Article	Citations
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	78
Editorial Board	75
Electronic structure correction via DFT	72
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	68
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	55
Editorial Board	54
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	54
Charge fluctuation of simple substances in 3-dimensional lattices	54
Editorial Board	52
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	51
DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni	50
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	49
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	44
Molecular electronic structure calculation via a quantum computer	43
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	43
ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive	42
Theoretical study on the effect of H2O on the formation mechanism of NOx precursor during 2-pyrrolidone pyrolysis	41
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	41
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	41
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	40
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	39
Theoretical analysis of the electronic and supramolecular structure of 1,3-disubstituted 2-amino-1,3-benzimidazol-2-iminium iodides	38
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	36
Electronic and structural modulation of the B- and N-doped phenine nanotubes	36
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	35

The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	33
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	33
Investigating the poisoning mechanism induced by K and SO2 coexistence in the NH3-SCR of NOx over CrMn1.5O4 catalysts	32
Adsorption and sensing properties of Pd-MoTe2 on decomposed components of C4F7N gas mixture: A first-principle study	31
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	31
Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics	31