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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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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. |
format | Online Article Text |
id | pubmed-8207513 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT marsiliemanuele caveatwhenusingadc2forstudyingthephotochemistryofcarbonylcontainingmolecules AT prljantonio caveatwhenusingadc2forstudyingthephotochemistryofcarbonylcontainingmolecules AT curchodbasilefe caveatwhenusingadc2forstudyingthephotochemistryofcarbonylcontainingmolecules |