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Performance of point charge embedding schemes for excited states in molecular organic crystals.
J Chem Phys. 2023 Dec 28;159(24):244108. doi: 10.1063/5.0177278.
J Chem Phys. 2023.
PMID: 38149734
Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole.
Sidat A, Hernández FJ, Stojanović L, Misquitta AJ, Crespo-Otero R.
Sidat A, et al.
Phys Chem Chem Phys. 2022 Dec 14;24(48):29437-29450. doi: 10.1039/d2cp04802g.
Phys Chem Chem Phys. 2022.
PMID: 36453725
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Understanding the solid state luminescence and piezochromic properties in polymorphs of an anthracene derivative.
Aziz A, Sidat A, Talati P, Crespo-Otero R.
Aziz A, et al. Among authors: sidat a.
Phys Chem Chem Phys. 2022 Feb 2;24(5):2832-2842. doi: 10.1039/d1cp05192j.
Phys Chem Chem Phys. 2022.
PMID: 35050275
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fromage: A library for the study of molecular crystal excited states at the aggregate scale.
Rivera M, Dommett M, Sidat A, Rahim W, Crespo-Otero R.
Rivera M, et al. Among authors: sidat a.
J Comput Chem. 2020 Apr 15;41(10):1045-1058. doi: 10.1002/jcc.26144. Epub 2020 Jan 7.
J Comput Chem. 2020.
PMID: 31909830
Free PMC article.
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