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Title: First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Authors:
 [1] ;  [2] ;  [3] ; ORCiD logo [4] ;  [5]
  1. Department of Chemistry, University of California, Berkeley, California 94720, USA, Mesosphere, Inc., San Francisco, California 94105, USA
  2. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Synopsys, Inc., Mountain View, California 94043, USA
  3. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
  4. Department of Chemistry, University of California, Berkeley, California 94720, USA, Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA, Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
  5. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Physics, University of California, Berkeley, California 94720, USA, Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720, USA
Publication Date:
Grant/Contract Number:
AC02-05CH11231; SC0001015
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 144 Journal Issue: 17; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1250584

Mann, Gregory W., Lee, Kyuho, Cococcioni, Matteo, Smit, Berend, and Neaton, Jeffrey B.. First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. United States: N. p., Web. doi:10.1063/1.4947240.
Mann, Gregory W., Lee, Kyuho, Cococcioni, Matteo, Smit, Berend, & Neaton, Jeffrey B.. First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. United States. doi:10.1063/1.4947240.
Mann, Gregory W., Lee, Kyuho, Cococcioni, Matteo, Smit, Berend, and Neaton, Jeffrey B.. 2016. "First-principles Hubbard U approach for small molecule binding in metal-organic frameworks". United States. doi:10.1063/1.4947240.
@article{osti_1250584,
title = {First-principles Hubbard U approach for small molecule binding in metal-organic frameworks},
author = {Mann, Gregory W. and Lee, Kyuho and Cococcioni, Matteo and Smit, Berend and Neaton, Jeffrey B.},
abstractNote = {},
doi = {10.1063/1.4947240},
journal = {Journal of Chemical Physics},
number = 17,
volume = 144,
place = {United States},
year = {2016},
month = {5}
}

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