ArticlePhysical chemistry chemical physics : PCCP2021
Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules.
Article in Physical chemistry chemical physics : PCCP, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Benchmarking electronic-structure methods for nonadiabatic dynamics in a propeller-shaped molecular rotor: insights into conical intersections.Faraday discussions · 2026Article
- Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer.The journal of physical chemistry. A · 2026Article
- Benchmarking Electronic-Structure Methods for the Description of Dark Transitions in Carbonyls at and Beyond the Franck-Condon Point.The journal of physical chemistry. A · 2025Article
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Simulating the Energy Capture Process in Push-Pull Norbornadiene-Quadricyclane Photoswitches.The journal of physical chemistry letters · 2025Article
- Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry.The journal of physical chemistry. A · 2024Review
- A Theoretical Perspective on the Photochemistry of Boron-Nitrogen Lewis Adducts.The journal of physical chemistry. A · 2024Article
- Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics ofThe journal of physical chemistry. A · 2023Article
- A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal.The journal of physical chemistry. A · 2022Article
- Photostability of the deprotonated forms of the UV filters homosalate and octyl salicylate: molecular dissociationPhysical chemistry chemical physics : PCCP · 2022Article
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3 authors.
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Abstract
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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