Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters

[Image: see text] Multiscale methods combining quantum mechanics and molecular mechanics (QM/MM) have become the most suitable and effective strategies for the investigation of the spectroscopic properties of medium-to-large size chromophores in condensed phases. In this context, we are developing a...

Descripción completa

Detalles Bibliográficos
Autores principales: Mancini, Giordano, Fusè, Marco, Lipparini, Filippo, Nottoli, Michele, Scalmani, Giovanni, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9009096/
https://www.ncbi.nlm.nih.gov/pubmed/35257572
http://dx.doi.org/10.1021/acs.jctc.2c00046

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9009096/
https://www.ncbi.nlm.nih.gov/pubmed/35257572
http://dx.doi.org/10.1021/acs.jctc.2c00046

Ejemplares similares