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Title: Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

A new, energy-based descriptor for porous materials is highly predictive for hydrogen adsorption using an interpretable regression model.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [2] ; ORCiD logo [1] ; ORCiD logo [3] ; ORCiD logo [4] ; ORCiD logo [5] ; ORCiD logo [1]
  1. Department of Chemical and Biological Engineering, Northwestern University, Evanston, USA
  2. Department of Chemistry, Northwestern University, Evanston, USA
  3. NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, USA
  4. Department of Chemical and Biological Engineering, Northwestern University, Evanston, USA, Department of Chemistry
  5. Department of Chemical and Biological Engineering, Northwestern University, Evanston, USA, Center for Synthetic Biology
Publication Date:
Grant/Contract Number:
FG02-17ER16362
Type:
Publisher's Accepted Manuscript
Journal Name:
Molecular Systems Design & Engineering
Additional Journal Information:
Journal Name: Molecular Systems Design & Engineering; Journal ID: ISSN 2058-9689
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1481431

Bucior, Benjamin J., Bobbitt, N. Scott, Islamoglu, Timur, Goswami, Subhadip, Gopalan, Arun, Yildirim, Taner, Farha, Omar K., Bagheri, Neda, and Snurr, Randall Q.. Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks. United Kingdom: N. p., Web. doi:10.1039/C8ME00050F.
Bucior, Benjamin J., Bobbitt, N. Scott, Islamoglu, Timur, Goswami, Subhadip, Gopalan, Arun, Yildirim, Taner, Farha, Omar K., Bagheri, Neda, & Snurr, Randall Q.. Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks. United Kingdom. doi:10.1039/C8ME00050F.
Bucior, Benjamin J., Bobbitt, N. Scott, Islamoglu, Timur, Goswami, Subhadip, Gopalan, Arun, Yildirim, Taner, Farha, Omar K., Bagheri, Neda, and Snurr, Randall Q.. 2019. "Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks". United Kingdom. doi:10.1039/C8ME00050F.
@article{osti_1481431,
title = {Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks},
author = {Bucior, Benjamin J. and Bobbitt, N. Scott and Islamoglu, Timur and Goswami, Subhadip and Gopalan, Arun and Yildirim, Taner and Farha, Omar K. and Bagheri, Neda and Snurr, Randall Q.},
abstractNote = {A new, energy-based descriptor for porous materials is highly predictive for hydrogen adsorption using an interpretable regression model.},
doi = {10.1039/C8ME00050F},
journal = {Molecular Systems Design & Engineering},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

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