Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecular dynamics engines. This code has been thoroughly...

Fuld beskrivelse

Na minha lista:
Bibliografiske detaljer
Udgivet i:Front Chem
Main Authors: Marcolongo, Juan P., Zeida, Ari, Semelak, Jonathan A., Foglia, Nicolás O., Morzan, Uriel N., Estrin, Dario A., González Lebrero, Mariano C., Scherlis, Damián A.
Format: Artigo
Sprog:Inglês
Udgivet: Frontiers Media S.A. 2018
Fag:
Chemistry
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5871697/
https://ncbi.nlm.nih.gov/pubmed/29619365
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2018.00070
Tags: Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!

Lignende værker