Browsing by Author Olivier, Yoann

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Open accessHall_etal_2023_JPhysChemA_final.pdf.jpg17-May-2023Benchmarking DFT Functionals for Excited-State Calculations of Donor–Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System CrossingHall, David; Sancho-Garcia, Juan-Carlos; Pershin, Anton, et al
Open access2015_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, et al
Open accessPu_etal_2023_JPhysChemA_final.pdf.jpg27-Nov-2023Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited StatesPu, Yong-Jin; Valverde, Danillo; Sancho-Garcia, Juan-Carlos, et al
Open access2018_Olivier_etal_JPhysChemLett_final.pdf.jpg28-Sep-2018Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges AheadOlivier, Yoann; Sancho-Garcia, Juan-Carlos; Muccioli, Luca, et al
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 accessSandoval-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., et al
Open access2015_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, et al
Open access2018_Wong_etal_ACSApplMaterInterfaces_final.pdf.jpg7-Sep-2018Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters for Organic Light-Emitting DiodesWong, Michael Y.; Krotkus, Simonas; Copley, Graeme, et al
EmbargoedOlivier_Sancho-Garcia_2023_AngewChemIntEd_accepted.pdf.jpg14-Jul-2023Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based MaterialsOlivier, Yoann; Sancho-Garcia, Juan-Carlos
Open access2015_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
Open access2017_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, et al
Open accessRicci_etal_2022_JMaterChemC_accepted.pdf.jpg28-Jul-2022Establishing design strategies for emissive materials with inverted singlet-triplet energy gap (INVEST): A computational perspective on how symmetry rules the interplay between triplet harvesting and light emissionRicci, Gaetano; Sancho-Garcia, Juan-Carlos; Olivier, Yoann
Open access2019_Pershin_etal_NatureComm.pdf.jpg5-Feb-2019Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent moleculesPershin, Anton; Hall, David; Lemaur, Vincent, et al
Open accessHall_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, et al
Open access2017_Olivier_etal_PhysRevMaterials.pdf.jpg27-Dec-2017Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescenceOlivier, Yoann; Yurash, Brett; Muccioli, Luca, et al
Open accessSanz-Rodrigo_etal_2021_JPhysChemA_preprint.pdf.jpg5-Jan-2021Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet HarvestingSanz-Rodrigo, Javier; Ricci, Gaetano; Olivier, Yoann, et al
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, et al
Open access2013_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, et al
Open accessOmist_etal_2021_PhysChemChemPhys_accepted.pdf.jpg1-Oct-2021peri-Acenoacene Molecules: Tuning of the Singlet and Triplet Excitation Energies by Modifying their Radical CharacterOmist, Alicia; Ricci, Gaetano; Derradji, Amel, et al
Open accessRicci_etal_2021_ChemPhysChem_final.pdf.jpg17-Mar-2021Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio MethodsRicci, Gaetano; San-Fabián, Emilio; Olivier, Yoann, et al