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Resultados 11-19 de 19.
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AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso abiertoSandoval-Salinas_etal_2023_PhysChemChemPhys.pdf.jpg6-abr-2023Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground statesSandoval-Salinas, María Eugenia; Bernabeu-Cabañero, Raúl; Pérez-Jiménez, Ángel J.; San-Fabián, Emilio; 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_PhysChemChemPhys.pdf.jpg14-jul-2023Correlation vs. exchange competition drive the singlet-triplet excited-state inversion in non-alternant hydrocarbonsSandoval-Salinas, María Eugenia; Ricci, Gaetano; Pérez-Jiménez, Ángel J.; Casanova, David; Olivier, Yoann; Sancho-Garcia, Juan-Carlos
Acceso abiertoBesalu-Sala_etal_2023_JChemTheoryComput_final.pdf.jpg11-sep-2023RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical PropertiesBesalú-Sala, Pau; Bruneval, Fabien; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos; Rodríguez-Mayorga, Mauricio
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
Acceso abiertoRodriguez‐Mayorga_etal_2024_JComputChem.pdf.jpg11-ene-2024Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functionalRodríguez-Mayorga, Mauricio; Besalú-Sala, Pau; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abiertoLi_etal_2024_PhysChemChemPhys_preprint.pdf.jpg15-feb-2024Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problemLi, Hanwei; Brémond, Éric; Sancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Scalmani, Giovanni; Frischd, Michael J.; Adamo, Carlo

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