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Mostrando resultados 1 a 20 de 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-dic-2017
Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence
Olivier, Yoann
;
Yurash, Brett
;
Muccioli, Luca
, et al
5-ene-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