Journal of Molecular Modeling

(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 2020-06-01 to 2024-06-01.)
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions134
Simple, reliable, and universal metrics of molecular planarity105
Generative chemistry: drug discovery with deep learning generative models65
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications64
Theoretical and experimental study of guar gum sulfation63
Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices52
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA50
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies43
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations39
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation38
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications37
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity35
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-$$\pi$$-acceptor system35
Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells35
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level35
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials33
Essential features for antioxidant capacity of ascorbic acid (vitamin C)33
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer32
Non-covalent interactions from a Quantum Chemical Topology perspective32
Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells32
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study31
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties30
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone30
Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells30
Density functional theory studies of the antioxidants—a review29
Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study27
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-227