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Title: ROY revisited, again: the eighth solved structure

X-ray powder diffraction and crystal structure prediction algorithms are used in synergy to establish the crystal structure of the eighth polymorph of ROY, form R05.
Authors:
 [1] ; ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [3] ;  [4] ;  [1] ; ORCiD logo [1] ;  [1] ; ORCiD logo [2]
  1. Department of Chemistry; Molecular Design Institute; New York University; New York City; USA
  2. Department of Physics and Astronomy; High Pressure Science and Engineering Center; University of Nevada Las Vegas; USA
  3. X-ray Science Division; Advanced Photon Source; Argonne National Laboratory; Argonne; USA
  4. Photon Sciences Division; National Synchrotron Light Source II; Brookhaven National Laboratory; Upton; USA
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Faraday Discussions
Additional Journal Information:
Journal Volume: 211; Journal ID: ISSN 1359-6640
Publisher:
Royal Society of Chemistry
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
National Science Foundation (NSF); National Institutes of Health (NIH); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1487030

Tan, Melissa, Shtukenberg, Alexander G., Zhu, Shengcai, Xu, Wenqian, Dooryhee, Eric, Nichols, Shane M., Ward, Michael D., Kahr, Bart, and Zhu, Qiang. ROY revisited, again: the eighth solved structure. United States: N. p., Web. doi:10.1039/c8fd00039e.
Tan, Melissa, Shtukenberg, Alexander G., Zhu, Shengcai, Xu, Wenqian, Dooryhee, Eric, Nichols, Shane M., Ward, Michael D., Kahr, Bart, & Zhu, Qiang. ROY revisited, again: the eighth solved structure. United States. doi:10.1039/c8fd00039e.
Tan, Melissa, Shtukenberg, Alexander G., Zhu, Shengcai, Xu, Wenqian, Dooryhee, Eric, Nichols, Shane M., Ward, Michael D., Kahr, Bart, and Zhu, Qiang. 2018. "ROY revisited, again: the eighth solved structure". United States. doi:10.1039/c8fd00039e. https://www.osti.gov/servlets/purl/1487030.
@article{osti_1487030,
title = {ROY revisited, again: the eighth solved structure},
author = {Tan, Melissa and Shtukenberg, Alexander G. and Zhu, Shengcai and Xu, Wenqian and Dooryhee, Eric and Nichols, Shane M. and Ward, Michael D. and Kahr, Bart and Zhu, Qiang},
abstractNote = {X-ray powder diffraction and crystal structure prediction algorithms are used in synergy to establish the crystal structure of the eighth polymorph of ROY, form R05.},
doi = {10.1039/c8fd00039e},
journal = {Faraday Discussions},
number = ,
volume = 211,
place = {United States},
year = {2018},
month = {1}
}

Works referenced in this record:

Projector augmented-wave method
journal, December 1994

DREIDING: a generic force field for molecular simulations
journal, December 1990
  • Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A.
  • The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909
  • DOI: 10.1021/j100389a010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996