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

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 photochemical investigatio...

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Veröffentlicht in:	Journal of chemical theory and computation 2022-11, Vol.18 (11), p.6851-6865
Hauptverfasser:	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
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences Cheminformatics Chromophores Computational chemistry Electronic structure Excitons Machine learning Molecular dynamics Molecular Dynamics Simulation or physical chemistry Potential energy Quantum chemistry Quantum Theory Software Spectroscopy and Excited States Theoretical and
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