Reference : Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/10993/25886
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
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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 mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4–6, 14195 Berlin (Germany)]
2013
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
WILEY-V C H VERLAG GMBH
52
26
6629-6632
Yes (verified by ORBilu)
International
1433-7851
BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
[en] 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 ; Office of Science ; 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
http://hdl.handle.net/10993/25886
10.1002/anie.201301938
Article

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