OOIR: Observatory of International Research

Papers

(The H4-Index of Computational and Theoretical Chemistry is 31. 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 2020-04-01 to 2024-04-01.)

Article	Citations
Shermo: A general code for calculating molecular thermochemistry properties	341
Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells	119
Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells	93
Effect of fluorination on exciton binding energy and electronic coupling in small molecule acceptors for organic solar cells	81
Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors	75
Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells	73
Chitosan/graphene oxide composite as an effective removal of Ni, Cu, As, Cd and Pb from wastewater	66
First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages	56
Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell	54
Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells	50
Analysis of single and multi-wall carbon nanotubes (SWCNT/MWCNT) in the flow of Maxwell nanofluid with the impact of magnetic dipole	50
A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties	47
DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone	45
Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells	44
Ga and Ge-doped graphene structures: A DFT study of sensor applications for methanol	44
First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface	43
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	43
Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application	43
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies	43
Online conferences – Towards a new (virtual) reality	42
Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid – A first-principles outlook	40
End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells	39
Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy	39
Designing 2D fused ring materials for small molecules organic solar cells	38
Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound	37

Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study	35
A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions	34
Adsorption of alkali and alkaline earth ions on nanocages using density functional theory	34
A theoretical study of HCN adsorption and width effect on co-doped armchair graphene nanoribbon	34
Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach	31
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	31