1. Departments of Chemistry and of Chemical Engineering and Material Science and the Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom, Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich,...