OOIR: Observatory of International Research

Papers

(The H4-Index of Computational and Theoretical Chemistry is 35. 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 2021-04-01 to 2025-04-01.)

Article	Citations
Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation	641
Photochromic reaction pathways of 1,1′-azobis-1,2,3-triazole: A CASSCF and spin-flip DFT study	89
Thermal decomposition of PETN/nano-Al and PETN/nano-AlH3 by ReaxFF simulation	85
Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug	81
Delivery of tioguanine anticancer drug by Fe-doped fullerene cage: DFT evaluation of electronic and structural features	79
Tuning the BOAPY derivatives for enhancing the NLO properties using flanking groups – A DFT & TD-DFT study	70
Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions	68
Liquid-liquid equilibrium at high pressures of water/n-Decane system using Monte Carlo simulation	68
Investigating the adsorption and sensing of H2S, SO2, NO, and NO2 on transition metal atom doped C7N3 using DFT	67
DFT insights on lead-free double perovskite A2(Ag/In)BrO6 (A=Ca, Sr, Ba) phase for optoelectronic applications	65
Hafnium based ferromagnetic half metals for spintronic and thermoelectric applications — Materials Computation	62
ReaxFF molecular dynamics investigation of hot spot under electric field in RDX embedded with carbon nanotube	50
Unravelling the mechanism of tyrosinase inhibition by arylpiperidine and arylpiperazine derivatives: A computational approach	49
Insights into neodymium interaction with carboxylate-graphene-like support in presence of nitrate: A comparative DFT investigation	45
Entropy optimized Darcy-Forchheimer flow of Reiner-Philippoff fluid with chemical reaction	45
Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field	44
Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics	43
Impact of regiochemistry on thermal stability of trifuroxan based energetic materials: A theoretical perspective	43
Theoretical study on the isomerization mechanism of visible light-driven azobenzene-based materials	43
Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study	43
Ni-Doped Janus HfSSe monolayer as a promising HCHO and C2H3Cl sensors in Dry-Type Reactor: A First-Principles theory	42
The quest of the most stable structure of a carboxyfullerene and its drug delivery limits: A DFT and QTAIM approach	41
The conformational control of small D-A-D organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis	39
Unveiling the mechanism and selectivity of the [3 + 2] cycloaddition reactions of nitrone with acetylene derivatives leading to anticancer 4-isoxazoline derivatives from the MEDT perspective	39
First-Principles study KDP crystals with defect cluster [MgK + SiP]	39

Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: Sensing mechanism, SERS activity and docking studies by DFT	38
Expression of Concern “Structural modification of graphene material by silicon mono-doping and co-doping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insight from	37
Development of SiC monolayer for detection of SO3 and NF3 hazardous gases based on DFT calculations	37
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules	37
A comparative study on the physical properties of Ba2XIO6 (X = Li, K) double perovskites alloys	37
A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems	36
Editorial Board	36
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations	36
Effects of metals (X = Pd, Ag, Cd ) on structural, electronic, mechanical, thermoelectric and hydrogen storage properties of LiXH3 perovskites	35
Atomic-scale mechanistic study of oxygen reduction mechanism for B-site doped Pr(Ba,Sr)Co2O5+δ by density functional theory calculations	35