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AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso abierto2017_Olivier_etal_JMaterChemC_final.pdf.jpg2017Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationshipsOlivier, Yoann; Moral, Mónica; Muccioli, Luca; Sancho-Garcia, Juan-Carlos
Acceso abierto2015_Sancho_etal_JChemPhys_final.pdf.jpg3-feb-2015Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairsSancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Olivier, Yoann
Acceso abierto2015_Moral_etal_JCTC_final.pdf.jpg2015Theoretical Rationalization of the Singlet–Triplet Gap in OLEDs Materials: Impact of Charge-Transfer CharacterMoral, Mónica; Muccioli, Luca; Son, W.-J.; Olivier, Yoann; Sancho-Garcia, Juan-Carlos
Acceso abierto2015_Moral_etal_JCTC_final.pdf.jpg12-jun-2015Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED MaterialsMoral, Mónica; Son, W.-J.; Sancho-Garcia, Juan-Carlos; Olivier, Yoann; Muccioli, Luca
Acceso abierto2013_Sancho_etal_JCP_final.pdf.jpg23-may-2013Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methodsSancho-Garcia, Juan-Carlos; Aragó March, Juan; Ortí Guillén, Enrique; Olivier, Yoann
Acceso abierto2015_Moral_etal_JPhysChemC_final.pdf.jpg22-jul-2015Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?Moral, Mónica; Garzón, Andrés; Olivier, Yoann; Muccioli, Luca; Sancho-Garcia, Juan-Carlos; Granadino-Roldán, José M.; Fernández-Gómez, Manuel
Acceso abierto2017_Olivier_etal_PhysRevMaterials.pdf.jpg27-dic-2017Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescenceOlivier, Yoann; Yurash, Brett; Muccioli, Luca; D'Avino, Gabriele; Mikhnenko, Oleksandr; Sancho-Garcia, Juan-Carlos; Adachi, Chihaya; Nguyen, Thuc-Quyen; Beljonne, David
Acceso abierto2018_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
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 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

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