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 2021-11-01 to 2025-11-01.)

Article	Citations
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	101
First-principles study of the ability for hydrogen sorption of Li decorated nitrogen and boron-doped graphene and carbon nanotubes	63
First-principles study on the stability of different coordination structures of manganese (II) -pyrimidine complexes	57
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	56
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	53
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems	51
Editorial Board	51
Solid-state fluorescence modulation and DFT analysis of charge-transfer cocrystal of anthracene-chalcone-pyridine compounds	50
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	49
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	49
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	49
Investigating the poisoning mechanism induced by K and SO2 coexistence in the NH3-SCR of NOx over CrMn1.5O4 catalysts	48
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	47
Editorial Board	46
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm	45
Charge fluctuation of simple substances in 3-dimensional lattices	42
Different anchoring ligands for Ru complexes dyes and the effect on the performance of ZnO-based Dye-Sensitized Solar Cell (DSSC): A computational study	42
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment	41
Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP	40
Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer	39
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	38
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	38
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	37
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	37
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	37

Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study	36
A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	35
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	34
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	33
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	32
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	32
Editorial Board	31
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	31