OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Molecular Modeling is 28. 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 2020-07-01 to 2024-07-01.)

Article	Citations
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions	143
Simple, reliable, and universal metrics of molecular planarity	113
Generative chemistry: drug discovery with deep learning generative models	68
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications	64
Theoretical and experimental study of guar gum sulfation	63
Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices	54
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA	51
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies	43
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations	39
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation	38
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications	38
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity	37
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-$$\pi$$-acceptor system	36
Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells	36
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level	35
Essential features for antioxidant capacity of ascorbic acid (vitamin C)	35
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials	35
Non-covalent interactions from a Quantum Chemical Topology perspective	34
Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells	33
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer	33
Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells	32
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone	31
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study	31
Density functional theory studies of the antioxidants—a review	30
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties	30

Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications	29
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	28
Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study	28