Dataset Open Access
Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF
Robert K Szilagyi
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@dataset{robert_k_szilagyi_2018_1181960,
author = {Robert K Szilagyi},
title = {{Molecular Models and Wave Function Definitions for
Models A-G of the [2Fe]F Cluster in FeFe-
hydrogenase Maturase Enzyme HydF}},
month = feb,
year = 2018,
note = {{This work has been supported by the U.S.
Department of Energy, Office of Basic Energy
Sciences grant DE-SC0005404 (to J.B.B. and E.M.S.)
and the U.S. Department of Energy under Contract
No. DE-AC36-08-GO28308 with the National Renewable
Energy Lab. Some aspects of the computational
modeling were supported by the U.S. National
Science Foundation grant CLP 1609557 (to E.M.S.,
R.K.S., and J.B.B.). Computations were carried out
on the Hyalite High- Performance Computing System,
operated and supported by University Information
Technology Research Cyberinfrastructure at Montana
State University.}},
publisher = {Zenodo},
version = {2.0},
doi = {10.5281/zenodo.1181960},
url = {https://doi.org/10.5281/zenodo.1181960}
}
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|---|---|---|
| Views | 108 | 79 |
| Downloads | 179 | 133 |
| Data volume | 19.1 GB | 13.6 GB |
| Unique views | 97 | 72 |
| Unique downloads | 59 | 50 |
Indexed in
- Publication date:
- February 21, 2018
- DOI:
-
- Keyword(s):
- density functional theory Fe-S clusters HydF maturase enzyme FeFe-hydrogenase FTIR scaled quantum mechanical force field carbonyl stretching frequencies cyanide stretching frequencies
- License (for files):
- Creative Commons Attribution 4.0 International