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
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
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
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