Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data-Reference-Cited by-同舟云学术

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

Published:2017 Issue:38 Volume:19 Page:25949-25960
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zilka Miri¹²³⁴^ORCID,Dudenko Dmytro V.¹²³⁴⁵,Hughes Colan E.⁵⁶⁷⁸⁴,Williams P. Andrew⁵⁶⁷⁸⁴^ORCID,Sturniolo Simone⁹¹⁰¹¹¹²⁴^ORCID,Franks W. Trent¹²³⁴,Pickard Chris J.¹³¹⁴¹⁵¹⁶⁴^ORCID,Yates Jonathan R.¹⁷¹⁸¹⁹⁴^ORCID,Harris Kenneth D. M.⁵⁶⁷⁸⁴^ORCID,Brown Steven P.¹²³⁴^ORCID

Affiliation:

1. Department of Physics

2. University of Warwick

3. Coventry CV4 7AL

4. UK

5. School of Chemistry

6. Cardiff University

7. Park Place

8. Cardiff CF10 3AT

9. Scientific Computing Department

10. Rutherford Appleton Laboratory

11. Chilton

12. Didcot

13. Department of Materials Science & Metallurgy

14. University of Cambridge

15. 27 Charles Babbage Road

16. Cambridge CB3 0FS

17. Department of Materials

18. University of Oxford

19. Oxford OX1 3PH

Abstract

The AIRSS method generates crystal structures for m-aminobenzoic acid; comparison is made to experimental powder X-ray diffraction and MAS NMR.

Funder

Engineering and Physical Sciences Research Council

Seventh Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP04186A

Reference87 articles.

1. Determination of a molecular crystal structure by X-ray powder diffraction on a conventional laboratory instrument

2. Crystal Structure Determination from Powder Diffraction Data by Monte Carlo Methods

3. Evolving Opportunities in Structure Solution from Powder Diffraction Data—Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles

4. Contemporary Advances in the Use of Powder X-Ray Diffraction for Structure Determination

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