Quantum simulations of thermally activated delayed fluorescence in an all-organic emitter
Francese, Tommaso, Kundu, Arpan, Gygi, Francois, Galli, Giulia
Published in Physical chemistry chemical physics : PCCP (04.05.2022)
Published in Physical chemistry chemical physics : PCCP (04.05.2022)
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The magnetic fingerprint of dithiazolyl-based molecule magnetsElectronic supplementary information (ESI) available: 1. Spin density of TTTA, PDTA, 4-NCBDTA and TDPDTA; 2. atomic coordinates of the LT and HT magnetically dominant pairs of radicals for TTTA, PDTA, TDPDTA, and 4-NCBDTA; 3. selection of magnetic models of PDTA and TDPDTA; 4. benchmarking the JAB magnetic coupling interactions computed at the DFT/UB3LYP level with the Difference Dedicated Configuration Interaction (DDCI-3) method; 5.
Francese, Tommaso, Ribas-Arino, Jordi, Novoa, Juan J, Havenith, Remco W.A, Broer, Ria, de Graaf, Coen, Deumal, Mercè
Year of Publication 08.08.2018
Year of Publication 08.08.2018
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Journal Article
Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material
Francese, Tommaso, Mota, Fernando, Deumal, Mercè, Novoa, Juan J, Havenith, Remco W. A, Broer, Ria, Ribas-Arino, Jordi
Published in Crystal growth & design (03.04.2019)
Published in Crystal growth & design (03.04.2019)
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Journal Article
Two different mechanisms of stabilization of regular π-stacks of radicals in switchable dithiazolyl-based materials
Francese, Tommaso, Vela, Sergi, Deumal, Mercè, Mota, Fernando, Novoa, Juan J, Camellone, Matteo Farnesi, Fabris, Stefano, Havenith, Remco W. A, Broer, Ria, Ribas-Arino, Jordi
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (30.04.2020)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (30.04.2020)
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Journal Article