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AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso abiertoBremond_etal_2022_JChemPhys_final.pdf.jpg5-abr-2022Tackling an accurate description of molecular reactivity with double-hybrid density functionalsBrémond, Éric; Li, Hanwei; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
Acceso abiertoSancho-Garcia_etal_2021_JChemPhys_accepted.pdf.jpg2-dic-2021Violation of Hund's Rule in Molecules: Predicting the Excited-State Energy Inversion by TD-DFT with Double-Hybrid MethodsSancho-Garcia, Juan-Carlos; Brémond, Éric; Ricci, Gaetano; Pérez-Jiménez, Ángel J.; Olivier, Yoann; Adamo, Carlo
Acceso abiertoHernandez-Martinez_etal_2020_IntJQuantumChem_final.pdf.jpg5-jun-2020Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigationHernández-Martínez, Laura; Brémond, Éric; Pérez-Jiménez, Ángel J.; San-Fabián, Emilio; Adamo, Carlo; Sancho-Garcia, Juan-Carlos
Acceso abiertoBremond_etal_2021_JComputChem_final.pdf.jpg30-may-2021Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionalsBrémond, Éric; Ottochian, Alistar; Pérez-Jiménez, Ángel J.; Ciofini, Ilaria; Scalmani, Giovanni; Frisch, Michael J.; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
Acceso abiertoBremond_etal_2020_JChemPhys_final.pdf.jpg26-jun-2020Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameterBrémond, Éric; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
Acceso abiertoBremond_etal_2022_PhysChemChemPhys_accepted.pdf.jpg20-ene-2022Stability of the Polyynic Form of C18, C22, C26, and C30 Nanorings: A Challenge Tackled by Range-Separated Double-Hybrid Density FunctionalsBrémond, Éric; Pérez-Jiménez, Ángel J.; Adamo, Carlo; Sancho-Garcia, Juan-Carlos
Acceso abiertoSancho-Garcia_etal_2022_ElectronStruct_final.pdf.jpg28-oct-2022Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculationsSancho-Garcia, Juan-Carlos; Brémond, Éric; Pérez-Jiménez, Ángel J.; Ciofini, Ilaria; Adamo, Carlo
EmbargadoBremond_etal_2023_JChemPhys.pdf.jpg9-oct-2023Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasetsBrémond, Éric; Rodríguez-Mayorga, Mauricio; Pérez-Jiménez, Ángel J.; Adamo, Carlo; Sancho-Garcia, Juan-Carlos
Acceso abiertoSandoval-Salinas_etal_2023_JChemPhys_final.pdf.jpg23-ene-2023Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versionsSandoval-Salinas, María Eugenia; Brémond, Éric; Pérez-Jiménez, Ángel J.; Adamo, Carlo; Sancho-Garcia, Juan-Carlos
EmbargadoBremond_etal_2023_JChemPhys.pdf.jpg15-dic-2023SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functionalBrémond, Éric; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos; Adamo, Carlo

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