5 years ago

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data
Steven P. Brown, Chris J. Pickard, P. Andrew Williams, Simone Sturniolo, Colan E. Hughes, Miri Zilka, Kenneth D. M. Harris, W. Trent Franks, Dmytro V. Dudenko, Jonathan R. Yates
The AIRSS method generates crystal structures for m-aminobenzoic acid; comparison is made to experimental powder X-ray diffraction and MAS NMR.

Publisher URL: http://feeds.rsc.org/~r/rss/CP/~3/BC1TjH2ZHXs/C7CP04186A

DOI: 2017/CP/C7CP04186A

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