abinitio calculations; dispersion interactions; intermolecular interactions; molecular crystals; polymorphism STRUCTURE PREDICTION; ORGANIC-COMPOUNDS; LATTICE ENERGIES; BLIND TEST GLYCINE; DENSITY; TEMPERATURE; ACCURATE Chemistry Chemistry; Multidisciplinary noa@ices.utexas.edu tkatchen@fhi-berlin.mpg.de Tkatchenko; Alexandre/E-7148-2011 Reilly; Anthony/B-2564-2012 Tkatchenko; Alexandre/0000-0002-1012-4854 Reilly; Anthony/0000-0002-1090-1086 ERC; Scientific Discovery through Advanced Computing (SciDAC) program U.S. Department of Energy; Office of Science; Advanced Scientific Computing Research and Basic Energy Sciences [DESC0008877]; Office of Science of the U.S. DOE [DE-AC02-06CH11357] A. T. acknowledges support from ERC Starting Grant VDW-CMAT. N.M. and J.R.C. acknowledge support from the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy; Advanced Scientific Computing Research and Basic Energy Sciences under award number DESC0008877. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory; which is supported by the Office of Science of the U.S. DOE under contract number DE-AC02-06CH11357. We thank J. F. Hammond and O. A. von Lilienfeld from ALCF for their support. 40 36 8 61 Angew. Chem.-Int. Edit. 168VJ ISI:000320733600010
Disciplines :
Chemistry
Author, co-author :
Marom, Noa; Center for Computational Materials Institute for Computational Engineering and Sciences The University of Texas at Austin Austin, TX 78712 (USA)
DiStasio, Jr; Department of Chemistry, Princeton University Princeton, NJ 08544 (USA)
Atalla, Viktor; Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4–6, 14195 Berlin (Germany)
Levchenko, Sergey; Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4–6, 14195 Berlin (Germany)
Reilly, Anthony M.; Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4–6, 14195 Berlin (Germany)
Chelikowsky, James R.; Center for Computational Materials Institute for Computational Engineering and Sciences The University of Texas at Austin Austin, TX 78712 (USA)
Leiserowitz, Leslie; Department of Materials and Interfaces Weizmann Institute of Science Rehovoth 76100 (Israel)
Tkatchenko, Alexandre ; Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4–6, 14195 Berlin (Germany)
External co-authors :
yes
Title :
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
Publication date :
2013
Journal title :
Angewandte Chemie International Edition
ISSN :
1433-7851
Publisher :
WILEY-V C H VERLAG GMBH, BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY, Unknown/unspecified
