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 2021-09-01 to 2025-09-01.)

Article	Citations
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery	94
Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation	93
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system	89
Editorial Board	72
Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug	60
A mechanistic view of the reaction between phosphine and fluorine atom: Insights into PH3F isomers	54
Editorial Board	54
Charge fluctuation of simple substances in 3-dimensional lattices	51
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles	50
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	50
The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values	50
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode	48
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	47
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	46
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6	46
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	45
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	44
Editorial Board	43
Computational selection of singlet fission colorants	42
Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP	40
Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization	40
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	40
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	39
DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni	39
Electronic structure correction via DFT+U+	37

Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB	37
Application of B3O3 monolayer as an electrical sensor for detection of formaldehyde gas: A DFT study	36
Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics	35
Molecular electronic structure calculation via a quantum computer	35
Quantum study of the competition and interplay between complexes resulting from the interaction of methylamine and halogen cyanides	35
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with N-methyl pyridinium and p-Dicyanomethanide phenylene	34
Pyrolysis mechanism of HFO-1234yf/iso-butane mixture: ReaxFF reactive molecular dynamic simulation study	34
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	33
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	33