OOIR: Observatory of International Research

Papers

(The H4-Index of Computational and Theoretical Chemistry is 32. 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 2021-02-01 to 2025-02-01.)

Article	Citations
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	543
Biexciton in Prolate Ellipsoidal Quantum Dot: Optical-Magnetic Properties	84
Photochromic reaction pathways of 1,1′-azobis-1,2,3-triazole: A CASSCF and spin-flip DFT study	71
Thermal decomposition of PETN/nano-Al and PETN/nano-AlH3 by ReaxFF simulation	70
Optimal donor groups for novel organic dye “3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid” in the context of N‑type dye-sensitized solar cells: A theoretical investigation	69
Exploring the thermal and optical characteristics of Ti3C2 MXene for enhanced photothermal conversion	65
First-principle study of the effect of Hf doping and VO-Hi co-existence on absorption spectrum, conductivity and carrier activity of β-Ga2O3	65
Effect of nitrogen- and oxygen-containing functional groups on adsorption of styrene by activated carbon: A theoretical study by density functional theory	64
Computational insights into the photophysical processes of an acylhydrazone fluorescent probe based on conical intersection and sensing mechanism for Al3+ detection	60
Editorial Board	59
Computational investigation into the structure, effect of band gap energies, charge transfer, reactivity, thermal energies and NADPH inhibitory activity of a benzimidazole derivative	57
Theoretical insights into efficient electrocatalysts for nitrogen reduction reaction by transition metal atoms supported on g-C3N4	55
Computational study of new small molecules D-A based on triphenylamines for bulk heterojunction solar cells (BHJ)	51
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	48
Effects of metals (X = Pd, Ag, Cd ) on structural, electronic, mechanical, thermoelectric and hydrogen storage properties of LiXH3 perovskites	46
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles	44
Delivery of tioguanine anticancer drug by Fe-doped fullerene cage: DFT evaluation of electronic and structural features	42
Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug	42
Investigating the sensing efficiency of C6O6Li6 for detecting lung cancer-related volatile organic compounds: A computational density functional theory approach	41
Donor effect on the B ← N dative bond directed dye sensitized solar cell application	39
Molecular dynamics simulations to evaluate the decomposition properties of methane hydrate under different thermodynamic conditions	39
Insights into neodymium interaction with carboxylate-graphene-like support in presence of nitrate: A comparative DFT investigation	37
Editorial Board	36
Investigation of the molecular mechanism and diastereoselectivity in the [3 + 2] cycloaddition reaction between acetonitrile oxide and Cis-3,4-Dichlorocyclobutene: Insights from MEDT and docking study	36
Facilitating H migration on graphene by adsorbing on Au	34

Theoretical investigation of the electronic and second-order non-linear optical properties of [n]helicene derivatives	34
Nanosheets adsorption and antiviral activity of Favipiravir drug against envelope proteins of yellow fever virus: DFT and molecular docking simulation study	34
ANN and DFT investigation of 55-atom icosahedral Ag-Pt nanoalloys: Understanding structure, dynamics, and	34
Theoretical study on the isomerization mechanism of visible light-driven azobenzene-based materials	33
Optical Rotation Predictions for Rigid Chiral Solute-Achiral Solvent 1:1 Complexes with the PCM Model	33
Investigating the physical characteristics of inorganic cubic perovskite CsZnX3 (X = F, Cl, Br, and I): An extensive ab initio study towards potential applications in photovoltaic perovskite devices	33
NHC-catalyzed N H functionalization/cycloaddition reaction of indole aldehyde and ketone: A DFT perspective	32
Density functional theory study of CL-20/Nitroimidazoles energetic cocrystals in an external electric field	32
First-Principles study KDP crystals with defect cluster [MgK + SiP]	32