OOIR: Observatory of International Research

Papers

(The H4-Index of International Journal of Quantum Chemistry is 25. 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
Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells	83
Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID‐19 patients	74
The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations	63
Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐19	49
Molecular trees with extremal values of Sombor indices	49
Topological indices and QSPR modeling of some novel drugs used in the cancer treatment	43
Assessing conformer energies using electronic structure and machine learning methods	41
Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂	38
First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage	37
Machine learning lattice parameters of monoclinic double perovskites	36
Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory	36
A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti₂RuPtSb₂ double half‐	34
First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds	32
Global optimization of chemical cluster structures: Methods, applications, and challenges	31
The strength of a chemical bond	31
Particle formation and surface processes on atmospheric aerosols: A review of applied quantum chemical calculations	30
A comparative review of 50 analytical representation of potential energy interaction for diatomic systems: 100 years of history	29
pysisyphus: Exploring potential energy surfaces in ground and excited states	28
More on Sombor indices of chemical graphs and their applications to the boiling point of benzenoid hydrocarbons	28
Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study	27
Quantum computational quantification of protein–ligand interactions	27
Shannon entropy and Fisher information for screened Kratzer potential	27
Molecular representations for machine learning applications in chemistry	26
Electronic and thermo‐physical properties of double antiperovskites X₆SOA₂ (X = Na, K and A = Cl, Br, I): A non‐toxic and efficient energy storage materials	25
New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides	25

Highly improved carbon dioxide sensitivity and selectivity of black phosphorene sensor by vacancy doping: A quantum chemical perspective