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Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules

Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its number of applications booming, in particular to un...

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Detalles Bibliográficos
Autores principales: Marsili, Emanuele, Prlj, Antonio, Curchod, Basile F. E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8207513/
https://www.ncbi.nlm.nih.gov/pubmed/34085679
http://dx.doi.org/10.1039/d1cp02185k
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author Marsili, Emanuele
Prlj, Antonio
Curchod, Basile F. E.
author_facet Marsili, Emanuele
Prlj, Antonio
Curchod, Basile F. E.
author_sort Marsili, Emanuele
collection PubMed
description Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its number of applications booming, in particular to unravel the deactivation pathways and photodynamics of organic molecules. Despite this growing success, we demonstrate here that care has to be taken when studying the nonradiative pathways of carbonyl-containing molecules, as ADC(2) appears to suffer from a systematic flaw.
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spelling pubmed-82075132021-06-29 Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules Marsili, Emanuele Prlj, Antonio Curchod, Basile F. E. Phys Chem Chem Phys Chemistry Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its number of applications booming, in particular to unravel the deactivation pathways and photodynamics of organic molecules. Despite this growing success, we demonstrate here that care has to be taken when studying the nonradiative pathways of carbonyl-containing molecules, as ADC(2) appears to suffer from a systematic flaw. The Royal Society of Chemistry 2021-06-04 /pmc/articles/PMC8207513/ /pubmed/34085679 http://dx.doi.org/10.1039/d1cp02185k Text en This journal is © the Owner Societies https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Marsili, Emanuele
Prlj, Antonio
Curchod, Basile F. E.
Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
title Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
title_full Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
title_fullStr Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
title_full_unstemmed Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
title_short Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
title_sort caveat when using adc(2) for studying the photochemistry of carbonyl-containing molecules
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8207513/
https://www.ncbi.nlm.nih.gov/pubmed/34085679
http://dx.doi.org/10.1039/d1cp02185k
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