skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on May 3, 2017

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

Authors:
 [1] ;  [2] ;  [3] ;  [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:
OSTI Identifier:
1250584
Grant/Contract Number:
AC02-05CH11231; SC0001015
Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
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