OOIR: Observatory of International Research

Papers

(The H4-Index of Computational and Theoretical Chemistry is 35. 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 2021-05-01 to 2025-05-01.)

Article	Citations
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	675
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	91
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	88
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	85
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	82
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	70
Polyyne-metal complexes for use in molecular wire applications: A DFT insight	68
Editorial Board	67
Editorial Board	65
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	65
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	52
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	51
Charge fluctuation of simple substances in 3-dimensional lattices	47
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	45
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	45
Computational selection of singlet fission colorants	44
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	44
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles	43
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	43
Theoretical study on the flash vacuum gas-phase pyrolysis reaction mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous	42
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	41
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	40
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	40
Corrigendum to “The interplay and the formation of σ-hole in the π⋯LiX and pseudo-π⋯LiX (X = F, Cl and CN) lithium bonds involving unsaturated and homocyclic hydrocarbons” [Comput. Theoret. Chem. 1186	40
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	39

Molecular electronic structure calculation via a quantum computer	39
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems	38
Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory	38
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	37
Editorial Board	37
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	37
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	37
Transition metals incorporated on phosphorene sheet as cost-effective single atom catalysts for hydrogen evolution reaction: A DFT study	37
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	36
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole	35
A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	35