Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

Jochen Schmidt, Joost VandeVondele, I.-F. William Kuo, Daniel Sebastiani, J. Ilja Siepmann, Jürg Hutter, Christopher J. Mundy

doi:10.1021/jp901990u

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

DOI Web Site 被引用文献4件

Jochen Schmidt

Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55021 Mainz, Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland, Chemical Sciences Division, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551, Departments of Chemistry and of Chemical Engineering and Materials Science and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Fundamental and Computational Sciences Directorate,...
Joost VandeVondele

Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55021 Mainz, Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland, Chemical Sciences Division, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551, Departments of Chemistry and of Chemical Engineering and Materials Science and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Fundamental and Computational Sciences Directorate,...
I.-F. William Kuo

Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55021 Mainz, Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland, Chemical Sciences Division, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551, Departments of Chemistry and of Chemical Engineering and Materials Science and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Fundamental and Computational Sciences Directorate,...
Daniel Sebastiani

Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55021 Mainz, Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland, Chemical Sciences Division, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551, Departments of Chemistry and of Chemical Engineering and Materials Science and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Fundamental and Computational Sciences Directorate,...
J. Ilja Siepmann

Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55021 Mainz, Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland, Chemical Sciences Division, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551, Departments of Chemistry and of Chemical Engineering and Materials Science and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Fundamental and Computational Sciences Directorate,...
Jürg Hutter

Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55021 Mainz, Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland, Chemical Sciences Division, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551, Departments of Chemistry and of Chemical Engineering and Materials Science and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Fundamental and Computational Sciences Directorate,...
Christopher J. Mundy

Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55021 Mainz, Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland, Chemical Sciences Division, Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551, Departments of Chemistry and of Chemical Engineering and Materials Science and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Fundamental and Computational Sciences Directorate,...