Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics–Molecular Mechanics Studies

[Image: see text] A swarm of semi-classical quantum mechanics/molecular mechanics molecular-dynamics simulations where OM2/MNDO is combined with the Gromacs program for consideration of explicit water is performed, solving the time-dependent Schrödinger equation in each step of the trajectories toge...

Descripción completa

Detalles Bibliográficos
Autores principales: Tichý, Ondřej, Pederzoli, Marek, Pittner, Jiří, Burda, Jaroslav V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100535/
https://www.ncbi.nlm.nih.gov/pubmed/36961980
http://dx.doi.org/10.1021/acs.jctc.2c01262

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100535/
https://www.ncbi.nlm.nih.gov/pubmed/36961980
http://dx.doi.org/10.1021/acs.jctc.2c01262

Ejemplares similares