Net valance partial charges for PF00299804 Pu-terminated bridge-to-fcc site and PuGa-terminated bridge-PuGa-to-fourfold site.SurfaceInitial siteAtomNet valance chargePu-terminatedbridgePu−0.049Pu−0.029Pu−0.019O0.266PuGa-terminatedbridge-PuGaPu−0.045Pu−0.062Pu−0.038Ga0.008O0.186Full-size tableTable optionsView in workspaceDownload as CSV
AcknowledgementsThis work was supported by the US Department of Energy through the Los Alamos National Laboratory LDRD Program. Los Alamos National Laboratory is proteins operated by Los Alamos National Security, LLC, for the National Nuclear Security administration of the U.S. Department of Energy (contract DE-AC52-06NA25396). S.C.H. would like to gratefully acknowledge discussions with Dr. Raymond Atta-Fynn (UTA), Dr. Edward Holby (LANL), and Dr. Chris Taylor (DNV-GL and Ohio State). Computational support from the Texas Advanced Computing Center (www.tacc.utexas.edu) and the University of Texas at Arlington supercomputing facilities are also gratefully acknowledged.