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 2020-03-01 to 2024-03-01.)

Article	Citations
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions	124
Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells	96
Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses	91
Simple, reliable, and universal metrics of molecular planarity	86
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications	60
Theoretical and experimental study of guar gum sulfation	59
Generative chemistry: drug discovery with deep learning generative models	58
Mechanism of antioxidant properties of quercetin and quercetin-DNA complex	51
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA	50
Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices	48
Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?	46
On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption	39
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies	39
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation	37
Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics	34
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations	34
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity	34
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-$$\pi$$-acceptor system	33
Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells	33
A DFT study on the geometrical structures, electronic, and spectroscopic properties of inverse sandwich monocyclic boron nanoclusters ConBm (n = 1.2; m = 6–8)	32
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level	32
Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells	30
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study	29
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone	29
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications	28

Non-covalent interactions from a Quantum Chemical Topology perspective	28
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2	27
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties	27