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Title: Comparing GGA, GGA+ U , and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1632231
Grant/Contract Number:  
FG02-03ER15457
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Rosen, Andrew S., Notestein, Justin M., and Snurr, Randall Q. Comparing GGA, GGA+ U , and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks. United States: N. p., 2020. Web. doi:10.1063/5.0010166.
Rosen, Andrew S., Notestein, Justin M., & Snurr, Randall Q. Comparing GGA, GGA+ U , and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks. United States. doi:https://doi.org/10.1063/5.0010166
Rosen, Andrew S., Notestein, Justin M., and Snurr, Randall Q. Sun . "Comparing GGA, GGA+ U , and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks". United States. doi:https://doi.org/10.1063/5.0010166.
@article{osti_1632231,
title = {Comparing GGA, GGA+ U , and meta-GGA functionals for redox-dependent binding at open metal sites in metal–organic frameworks},
author = {Rosen, Andrew S. and Notestein, Justin M. and Snurr, Randall Q.},
abstractNote = {},
doi = {10.1063/5.0010166},
journal = {Journal of Chemical Physics},
number = 22,
volume = 152,
place = {United States},
year = {2020},
month = {6}
}

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