Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models
- Submitting institution
-
Imperial College of Science, Technology and Medicine
- Unit of assessment
- 12 - Engineering
- Output identifier
- 387
- Type
- D - Journal article
- DOI
-
10.1107/S2052520616015122
- Title of journal
- Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
- Article number
- -
- First page
- 864
- Volume
- 72
- Issue
- 6
- ISSN
- 2052-5206
- Open access status
- Compliant
- Month of publication
- December
- Year of publication
- 2016
- URL
-
-
- Supplementary information
-
10.1107/S2052520616015122
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
-
2
- Research group(s)
-
-
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- This work significantly enhanced the range of molecules that are amenable to ab initio crystal structure prediction (CSP) techniques. It subsequently led to industrial funding for 3 PhD students and a 2-year post-doc by Eli Lilly (contact: FoEREF@ic.ac.uk) and for 1 PhD student by Syngenta (FoEREF@ic.ac.uk). Our codes are now used at Innsbruck (FoEREF@ic.ac.uk), Manchester, UCL, and Warwick universities. It also led to an invited plenary lecture at the Crystallization & Evaporation session of the Annual AICHE Meeting, November 2016.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -
