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Browsing by Author Olivier, Yoann
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Showing results 1 to 20 of 22
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17-May-2023
Benchmarking DFT Functionals for Excited-State Calculations of Donor–Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing
Hall, David
;
Sancho-Garcia, Juan-Carlos
;
Pershin, Anton
, et al
22-Jul-2015
Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?
Moral, Mónica
;
Garzón, Andrés
;
Olivier, Yoann
, et al
27-Nov-2023
Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited States
Pu, Yong-Jin
;
Valverde, Danillo
;
Sancho-Garcia, Juan-Carlos
, et al
28-Sep-2018
Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead
Olivier, Yoann
;
Sancho-Garcia, Juan-Carlos
;
Muccioli, Luca
, et al
24-Feb-2020
Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence
Sanz-Rodrigo, Javier
;
Olivier, Yoann
;
Sancho-Garcia, Juan-Carlos
14-Jul-2023
Correlation vs. exchange competition drive the singlet-triplet excited-state inversion in non-alternant hydrocarbons
Sandoval-Salinas, María Eugenia
;
Ricci, Gaetano
;
Pérez-Jiménez, Ángel J.
, et al
12-Jun-2015
Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials
Moral, Mónica
;
Son, W.-J.
;
Sancho-Garcia, Juan-Carlos
, et al
7-Sep-2018
Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters for Organic Light-Emitting Diodes
Wong, Michael Y.
;
Krotkus, Simonas
;
Copley, Graeme
, et al
14-Jul-2023
Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials
Olivier, Yoann
;
Sancho-Garcia, Juan-Carlos
3-Feb-2015
Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs
Sancho-Garcia, Juan-Carlos
;
Pérez-Jiménez, Ángel J.
;
Olivier, Yoann
2017
Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships
Olivier, Yoann
;
Moral, Mónica
;
Muccioli, Luca
, et al
28-Jul-2022
Establishing 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 emission
Ricci, Gaetano
;
Sancho-Garcia, Juan-Carlos
;
Olivier, Yoann
5-Feb-2019
Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules
Pershin, Anton
;
Hall, David
;
Lemaur, Vincent
, et al
5-Jul-2022
Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!
Hall, David
;
Sancho-Garcia, Juan-Carlos
;
Pershin, Anton
, et al
27-Dec-2017
Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence
Olivier, Yoann
;
Yurash, Brett
;
Muccioli, Luca
, et al
5-Jan-2021
Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting
Sanz-Rodrigo, Javier
;
Ricci, Gaetano
;
Olivier, Yoann
, et al
15-Jun-2018
N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence
Graham, Christina
;
Moral, Mónica
;
Muccioli, Luca
, et al
23-May-2013
Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods
Sancho-Garcia, Juan-Carlos
;
Aragó March, Juan
;
Ortí Guillén, Enrique
, et al
1-Oct-2021
peri-Acenoacene Molecules: Tuning of the Singlet and Triplet Excitation Energies by Modifying their Radical Character
Omist, Alicia
;
Ricci, Gaetano
;
Derradji, Amel
, et al
17-Mar-2021
Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods
Ricci, Gaetano
;
San-Fabián, Emilio
;
Olivier, Yoann
, et al