Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

[Image: see text] Newton-X is an open-source computational platform to perform nonadiabatic molecular dynamics based on surface hopping and spectrum simulations using the nuclear ensemble approach. Both are among the most common methodologies in computational chemistry for photophysical and photoche...

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Detalles Bibliográficos
Autores principales: Barbatti, Mario, Bondanza, Mattia, Crespo-Otero, Rachel, Demoulin, Baptiste, Dral, Pavlo O., Granucci, Giovanni, Kossoski, Fábris, Lischka, Hans, Mennucci, Benedetta, Mukherjee, Saikat, Pederzoli, Marek, Persico, Maurizio, Pinheiro Jr, Max, Pittner, Jiří, Plasser, Felix, Sangiogo Gil, Eduarda, Stojanovic, Ljiljana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648185/
https://www.ncbi.nlm.nih.gov/pubmed/36194696
http://dx.doi.org/10.1021/acs.jctc.2c00804

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