Project ID: plumID:19.082
Name: Ammonia Borane Dehydrogenation
Archive: https://github.com/gilgalad33/Ammonia-Borane-Dehydrogenation/archive/master.zip (browse)
Category: chemistry
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

File Compatible with
Ammonia_borane/1.AB_to_AaDB/AB/plumed.dat tested on v2.6 tested on master
Ammonia_borane/1.AB_to_AaDB/AB_bis/plumed.dat tested on v2.6 tested on master
Ammonia_borane/1.AB_to_AaDB/AaDB/plumed.dat tested on v2.6 tested on master
Ammonia_borane/1.AB_to_AaDB/AaDB_bis/plumed.dat tested on v2.6 tested on master
Ammonia_borane/2.AaDB_to_AB2/AB2/plumed.dat tested on v2.6 tested on master
Ammonia_borane/2.AaDB_to_AB2/AaDB/plumed.dat tested on v2.6 tested on master
Ammonia_borane/2.AaDB_to_AB2/AaDB_bis/plumed.dat tested on v2.6 tested on master
Ammonia_borane/2.AaDB_to_AB2/PAB/plumed.dat tested on v2.6 tested on master
Ammonia_borane/4.H2_release/AaDB/plumed.dat tested on v2.6 tested on master
Ammonia_borane/4.H2_release/DADB/plumed.dat tested on v2.6 tested on master
Ammonia_borane/4.H2_release/NH4+/plumed.dat tested on v2.6 tested on master

Last tested: 08 Apr 2020, 08:38:09

Project description and instructions
The simulations were run on CP2K 5.1.

Submission history
[v1] 13 Dec 2019: original submission

Badge
Click on the image below and get the code to add the badge to your website!
plumeDnest:19.082