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Journal of Computational Chemistry|November 21, 2025
Emission Using Adaptable Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test CaseTianhong Yan, Carlo Adamo, Ilaria CiofiniJournal of Computational Chemistry|November 21, 2025
Conceptual DFT Meets Machine Learning: A New Route to Enhanced Diels-Alder ReactivityMichiel Jacobs, Lise Vermeersch, Freija De VleeschouwerJournal of Computational Chemistry|November 3, 2025
SGMCC: A New Software for Searching the Global-Minimum Structure of Coordinated ComplexYang-Yang ZhangJournal of Computational Chemistry|November 2, 2025
Aromaticity of Substituted Benzene Derivatives Employing a New Set of Aromaticity Descriptors Based on the Partition of Electron DensityMatheus Máximo-Canadas, Nathália M P Rosa, Itamar BorgesJournal of Computational Chemistry|October 7, 2025
Optimization of Stillinger Weber Potential Parameters for Monolayer ZnSHidayat Ullah Khan, F Inam, Altaf Karim, et al.Journal of Computational Chemistry|October 9, 2025
Non-Adiabatic Effect in Perovskites: Model and Ab Initio Hamiltonian for Spectral/Ferroelectric PropertiesMantu Kumar Sah, Satrajit AdhikariJournal of Computational Chemistry|October 4, 2025
Extensive TDDFT Benchmark Study of the Resonance Raman Spectra of LumiflavinProkopis C Andrikopoulos, Heba HalimehJournal of Computational Chemistry|September 30, 2025
Accurate and Cost-Efficient DLPNO-CCSD(T)-Based Feller-Peterson-Dixon Protocols Calibrated on Association Reactions of Li+ Ion With Mixed Organic CarbonatesArseniy A Otlyotov, Andrey D Moshchenkov, Alexander S Ryzhako, et al.Journal of Computational Chemistry|May 25, 2024
Theoretical study of structure sensitivity on ceria-supported single platinum atoms and its influence on carbon monoxide adsorptionAntoine Salichon, Agustin Salcedo, Carine Michel, et al.Journal of Computational Chemistry|May 25, 2024
Effective prediction of SnO2 conduction band edge potential: The key role of surface oxygen vacanciesGennaro Vincenzo Sannino, Adriana Pecoraro, Paola Delli Veneri, et al.Pageof 594