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 2020-11-01 to 2024-11-01.)

Article	Citations
Shermo: A general code for calculating molecular thermochemistry properties	469
Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors	84
Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells	81
Chitosan/graphene oxide composite as an effective removal of Ni, Cu, As, Cd and Pb from wastewater	73
First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages	66
First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X = I, Br, Cl) for solar cell applications	65
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells	62
DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone	61
Analysis of single and multi-wall carbon nanotubes (SWCNT/MWCNT) in the flow of Maxwell nanofluid with the impact of magnetic dipole	60
Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell	59
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies	57
A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties	57
Investigation of hydrogen bonded structure of urea-water mixtures through Infra-red spectroscopy and non-covalent interaction (NCI) theoretical approach	54
Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application	51
First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface	50
Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy	49
Online conferences – Towards a new (virtual) reality	48
Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells	48
Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study	41
Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound	41
End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells	41
Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotina	40
Adsorption of alkali and alkaline earth ions on nanocages using density functional theory	39
A theoretical study of HCN adsorption and width effect on co-doped armchair graphene nanoribbon	38
Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach	37

Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach	37
DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties	36
Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis	36
A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox	34
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases	34
Theoretical and computational study on electronic effect caused by electron withdrawing/electron-donating groups upon the coumarin thiourea derivatives	34
Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study	33
Entropy optimized Darcy-Forchheimer flow of Reiner-Philippoff fluid with chemical reaction	33