OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Modeling is 27. 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
Simple, reliable, and universal metrics of molecular planarity	137
Generative chemistry: drug discovery with deep learning generative models	73
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications	66
Theoretical and experimental study of guar gum sulfation	64
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA	52
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies	48
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials	44
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation	41
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications	40
Non-covalent interactions from a Quantum Chemical Topology perspective	40
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations	39
Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective	39
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity	38
Essential features for antioxidant capacity of ascorbic acid (vitamin C)	38
Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells	37
Density functional theory studies of the antioxidants—a review	36
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-$$\pi$$-acceptor system	36
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level	35
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer	35
Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells	35
Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells	35
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties	33
ADMETboost: a web server for accurate ADMET prediction	32
Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study	31
Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications	30

Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study	30
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations	27
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators	27
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2	27