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 2021-10-01 to 2025-10-01.)

Article	Citations
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	96
Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics	95
First-principles study of the ability for hydrogen sorption of Li decorated nitrogen and boron-doped graphene and carbon nanotubes	91
First-principles study on the stability of different coordination structures of manganese (II) -pyrimidine complexes	62
Charge fluctuation of simple substances in 3-dimensional lattices	57
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	54
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	53
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	51
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	51
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	50
Comparative assessment of the direct and isodesmic methods for pKa calculation of monocarboxylic acids using density functional theory	49
Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm	49
Editorial Board	48
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	47
Editorial Board	46
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	46
Editorial Board	45
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	45
Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study	44
Different anchoring ligands for Ru complexes dyes and the effect on the performance of ZnO-based Dye-Sensitized Solar Cell (DSSC): A computational study	40
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides	40
Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study	40
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	39
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	39
Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP	37

A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives	37
Metal chelation ability of Protocatechuic acid anion with 210Po84; a theoretical insight	36
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	36
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: A density functional theory study	35
Molecular electronic structure calculation via a quantum computer	35
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	35
Investigating the poisoning mechanism induced by K and SO2 coexistence in the NH3-SCR of NOx over CrMn1.5O4 catalysts	35
Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer	34
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	33