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

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...

Full description

Bibliographic Details
Main Authors: Juan P. Marcolongo, Ari Zeida, Jonathan A. Semelak, Nicolás O. Foglia, Uriel N. Morzan, Dario A. Estrin, Mariano C. González Lebrero, Damián A. Scherlis
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-03-01
Series:Frontiers in Chemistry
Subjects:
QM/MM
DFT
GPU
free energy
TDDFT
Online Access:http://journal.frontiersin.org/article/10.3389/fchem.2018.00070/full

Internet

http://journal.frontiersin.org/article/10.3389/fchem.2018.00070/full

Similar Items