LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution

[Image: see text] We present a theoretical framework for a hybrid linear vibronic coupling model electrostatically embedded into a molecular mechanics environment, termed the linear vibronic coupling/molecular mechanics (LVC/MM) method, for the surface hopping including arbitrary coupling (SHARC) mo...

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Detalles Bibliográficos
Autores principales: Polonius, Severin, Zhuravel, Oleksandra, Bachmair, Brigitta, Mai, Sebastian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601485/
https://www.ncbi.nlm.nih.gov/pubmed/37788824
http://dx.doi.org/10.1021/acs.jctc.3c00805

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