PLUMED-NEST

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
Ammonia_borane/1.AB_to_AaDB/AB_bis/plumed.dat
Ammonia_borane/1.AB_to_AaDB/AaDB/plumed.dat
Ammonia_borane/1.AB_to_AaDB/AaDB_bis/plumed.dat
Ammonia_borane/2.AaDB_to_AB2/AB2/plumed.dat
Ammonia_borane/2.AaDB_to_AB2/AaDB/plumed.dat
Ammonia_borane/2.AaDB_to_AB2/AaDB_bis/plumed.dat
Ammonia_borane/2.AaDB_to_AB2/PAB/plumed.dat
Ammonia_borane/4.H2_release/AaDB/plumed.dat
Ammonia_borane/4.H2_release/DADB/plumed.dat
Ammonia_borane/4.H2_release/NH4+/plumed.dat

Last tested: 17 Apr 2024, 07:30:38

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

Submission history
[v1] 13 Dec 2019: original submission

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