Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks

Author:

Vlaisavljevich BessORCID,Huck Johanna,Hulvey Zeric12,Lee Kyuho,Mason Jarad A.,Neaton Jeffrey B.3,Long Jeffrey R.,Brown Craig M.14,Alfè Dario5,Michaelides Angelos6ORCID,Smit Berend7ORCID

Affiliation:

1. Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States

2. Department of Materials Science and Engineering, University of Maryland, College Park, Maryland 20742 United States

3. Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720, United States

4. Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, Delaware 19716, United States

5. Department of Earth Sciences, Thomas Young Centre and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom

6. London Centre for Nanotechnology and Department of Physics and Astronomy, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom

7. Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne, Rue de l’Industrie 17, CH-1951 Sion, Switzerland

Funder

Royal Society

Basic Energy Sciences

Deutsche Forschungsgemeinschaft

FP7 Ideas: European Research Council

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

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