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Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!

Autor: David Hall, Juan Carlos Sancho-García, Anton Pershin, Gaetano Ricci, David Beljonne, Eli Zysman-Colman, Yoann Olivier

The St Andrews team would like to thank the Leverhulme Trust (RPG-2016-047) for financial support. E. Z.-C. is a Royal Society Leverhulme Trust Senior Research fellow (SRF\R1\201089). Computational resources have been provided by the Consortium des �

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae76c4798ebf3132f320a0f470cc01ba
https://hdl.handle.net/10045/125014

Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy

Autor: Artur Nenov, Marco Garavelli, Javier Segarra-Martí, Shaul Mukamel, Ivan Rivalta

Publikováno v: Topics in current chemistry (Cham), vol 376, iss 3
Topics in current chemistry
Topics in current chemistry, 2018, 376 (3), pp.24. ⟨10.1007/s41061-018-0201-8⟩
Topics in current chemistry, Springer, 2018, 376 (3), pp.24. ⟨10.1007/s41061-018-0201-8⟩

We introduce the basic concepts of two-dimensional electronic spectroscopy (2DES) and a general theoretical framework adopted to calculate, from first principles, the nonlinear response of multi-chromophoric systems in realistic environments. Specifi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d2c389539ff9f30920f6eb844b94aa0
http://hdl.handle.net/11585/646470

Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory

Autor: Alberto Gasparotto, Ettore Fois, Gloria Tabacchi, Davide Barreca

Publikováno v: International journal of quantum chemistry 114 (2014): 1–7. doi:10.1002/qua.24505
info:cnr-pdr/source/autori:Tabacchi G.; Fois E.; Barreca D.; Gasparotto A./titolo:Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory/doi:10.1002%2Fqua.24505/rivista:International journal of quantum chemistry/anno:2014/pagina_da:1/pagina_a:7/intervallo_pagine:1–7/volume:114

First-principles modeling can be a powerful tool for the understanding and optimization of bottom-up processes for nanomaterials fabrication, such as chemical vapor deposition (CVD), a key technology for the development of advanced systems and device

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97ae03ed20a93f31b666ea64b0880a11
http://www.cnr.it/prodotto/i/298621

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