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...

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Détails bibliographiques
Publié dans:Front Chem
Auteurs principaux: 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
Langue:Inglês
Publié: Frontiers Media S.A. 2018
Sujets:
Chemistry
Accès en ligne: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
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