OOIR: Observatory of International Research

Papers

(The H4-Index of Computational and Theoretical Chemistry is 33. 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 2021-08-01 to 2025-08-01.)

Article	Citations
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	101
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	93
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	90
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	88
Polyyne-metal complexes for use in molecular wire applications: A DFT insight	71
Editorial Board	58
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	54
Editorial Board	51
Charge fluctuation of simple substances in 3-dimensional lattices	48
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	48
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	47
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	47
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	47
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles	46
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	45
Theoretical study on the flash vacuum gas-phase pyrolysis reaction mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous	45
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	42
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	42
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	42
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	41
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	40
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	39
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	39
Editorial Board	37
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems	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
Computational selection of singlet fission colorants	36
Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer	35
Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP	34
Theoretical study of photovoltaic performances of Ru, Rh and Ir half sandwich complexes containing N,N chelating ligands in Dye-Sensitized Solar Cells (DSSCs). DFT and TD-DFT investigation	34
Adsorption performance of boron nitride nanomaterials as effective drug delivery carriers for anticancer drugs based on density functional theory	33
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	33
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	33