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Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables

[Image: see text] Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition of its initial conditions (ICs), ideally representing the initial molecular quantum state of the syst...

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Detalles Bibliográficos
Autores principales:	Prlj, Antonio, Hollas, Daniel, Curchod, Basile F. E.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10493954/ https://www.ncbi.nlm.nih.gov/pubmed/37556330 http://dx.doi.org/10.1021/acs.jpca.3c02333

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