First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

• Evgenii O. Fetisov,
• I-Feng William Kuo,
• Chris Knight,
• Joost VandeVondele,
• Troy Van Voorhis,
• J. Ilja Siepmann

Affiliations

Evgenii O. Fetisov

Department of Chemistry and Chemical Theory Center, University of Minnesota, United States

I-Feng William Kuo

Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, United States

Chris Knight

Leadership Computing Facility, Argonne National Laboratory, United States

Joost VandeVondele

Department of Materials, ETH Zurich, Switzerland

Troy Van Voorhis

Department of Chemistry, Massachusetts Institute of Technology, United States

J. Ilja Siepmann

Department of Chemistry and Chemical Theory Center, University of Minnesota, United States