Project ID: plumID:19.082
Name: Ammonia Borane Dehydrogenation
Archive: https://github.com/gilgalad33/Ammonia-Borane-Dehydrogenation/archive/master.zip (browse)
Keywords: metadynamics, reaction discovery, hydrogen production, chemistry
PLUMED version: 2.5
Contributor: Valerio Rizzi
Submitted on: 13 Dec 2019
Publication: V. Rizzi, D. Polino, E. Sicilia, N. Russo, M. Parrinello, The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study, Angewandte Chemie International Edition 58, 3976–3980 (2019)
PLUMED input files
Last tested: 25 Jan 2020, 15:37:05
Project description and instructions
The simulations were run on CP2K 5.1.
[v1] 13 Dec 2019: original submission
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