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

Journal Article · Sat May 07 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4947240· OSTI ID:1250584

Mann, Gregory W. ^[1]; Lee, Kyuho ^[2]; Cococcioni, Matteo ^[3]; Smit, Berend  ^[4]; Neaton, Jeffrey B. ^[5]

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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

• Sponsoring Organization: USDOE
• Grant/Contract Number: AC02-05CH11231; SC0001015
• OSTI ID: 1250584
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 144 Journal Issue: 17; ISSN 0021-9606
• Publisher: American Institute of Physics
• Country of Publication: United States
• Language: English