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AccessPreviewIssue DateTitleAuthor(s)
Open access2017_Hernandez_etal_TheorChemAcc_final.pdf.jpgJul-2017The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic useHernández-Verdugo, Elisa; Sancho-Garcia, Juan-Carlos; San-Fabián, Emilio
Open access2018_Graham_etal_IntJQuantumChem_final.pdf.jpg15-Jun-2018N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescenceGraham, Christina; Moral, Mónica; Muccioli, Luca; Olivier, Yoann; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Open access2019_San-Fabian_etal_Molecules.pdf.jpg9-Feb-2019Transport and Optical Gaps in Amorphous Organic Molecular MaterialsSan-Fabián, Emilio; Louis, Enrique; Díaz-García, María A.; Chiappe, Guillermo; Vergés Brotons, José Antonio
Open accessSancho-Garcia_San-Fabian_2022_Computation.pdf.jpg18-Jan-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
Open accessSancho-Garcia_etal_2021_JChemPhys_accepted.pdf.jpg2-Dec-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
Open accessSanz-Rodrigo_Sancho-Garcia_2021_AnQuim.pdf.jpg15-Mar-2021Química Computacional al servicio de la innovación y el desarrollo sostenible: Investigando nuevos mecanismos de emisión de luz con aplicaciones en OLEDsSanz-Rodrigo, Javier; Sancho-Garcia, Juan-Carlos
Open access2020_Sanz-Rodrigo_etal_Molecules.pdf.jpg24-Feb-2020Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed FluorescenceSanz-Rodrigo, Javier; Olivier, Yoann; Sancho-Garcia, Juan-Carlos
Open accessBremond_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