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AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso abiertoHall_etal_2022_JChemTheoryComput_final.pdf.jpg5-jul-2022Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!Hall, David; Sancho-Garcia, Juan-Carlos; Pershin, Anton; Ricci, Gaetano; Beljonne, David; Zysman-Colman, Eli; Olivier, Yoann
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_San-Fabian_2022_Computation.pdf.jpg18-ene-2022Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFTSancho-Garcia, Juan-Carlos; San-Fabián, Emilio
Acceso abiertoMartinez-Sanchez_etal_2022_JMaterChemA_final.pdf.jpg14-feb-2022On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers. An experimental and computational approachMartínez-Sánchez, Beatriz; Quílez-Bermejo, Javier; San-Fabián, Emilio; Cazorla-Amorós, Diego; Morallon, Emilia
Acceso abiertoOrtiz_etal_2022_PhysRevMaterials.pdf.jpg19-ene-2022Frustrated magnetic interactions in a cyclacene crystalOrtiz-Cano, Ricardo; Sancho-Garcia, Juan-Carlos; Fernández-Rossier, Joaquín
Acceso abiertoSancho-Garcia_Ivorra_2022_Sociologia-y-Tecnociencia.pdf.jpg11-sep-2022The role of technology as driving force of the social changeSancho-Garcia, Juan-Carlos; Ivorra Alemañy, Adrián
Acceso abiertoBadia-Dominguez_etal_2022_JPhysChemLett.pdf.jpg23-jun-2022Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution PositionBadía-Domínguez, Irene; Canola, Sofia; Hernández Jolín, Víctor; López Navarrete, Juan T.; Sancho-Garcia, Juan-Carlos; Negri, Fabrizia; Ruiz Delgado, M. Carmen
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 abiertoBremond_etal_2022_JPhysChemA_final.pdf.jpg19-abr-2022Double Hybrids and Noncovalent Interactions: How Far Can We Go?Brémond, Éric; Li, Hanwei; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
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

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