Published December 15, 2020
| Version 1.1.0
Dataset
Open
Solvation Procedures Assessment of Borohydride Reduction of Carbon Dioxide
Authors/Creators
- 1. Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States
- 2. National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba 305-8568, Japan
- 3. Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany
- 4. Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States
- 5. Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States
Description
Pathways, structures, gas-phase and solvation energies of aqueous borohydride reduction of carbon dioxide.
Contents
data
Computational chemistry output files for gas-phase electronic energies, solvation energies, and QM/MM MD simulations are provided. They are organized by the method used to seek the reaction pathway.
- neb: contains computations involved with the g-SSNEB pathway from Groenenboom and Keith.
- gsm: contains computations either in preparation or execution of growing string method (GSM) calculations. The lego module of ABCluster was used to generate candidate starting structures.
- other: contains miscellaneous computations for additional analyses.
- scripts: contains all Python code used to generate Chemical JSON and CSV files.
- qmmm: contains GAMESS QM/MM MD trajectories and WHAM analyses.
figures
Contains Python scripts and figures made with matplotlib. Python files are named according to the data they use; for example, figure-neb.py is the code for figures that plot the various g-SSNEB pathways. Figures are organized according to where they appear: directly in the article (article/) or as supplemental information (si/).
structures
XYZ files relevant to this study organized by the chain-of-states method.