Imperial College London
Professor Pantelides

Professor Pantelides

Faculty of Engineering, Department of Chemical Engineering

Professor
 
 
 
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Contact

 

+44 (0)20 7594 5622c.pantelides

 
 
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Location

 

C401Roderic Hill BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Sugden:2019:10.1107/S2052520619005778,
author = {Sugden, IJ and Adjiman, C and Pantelides, C},
doi = {10.1107/S2052520619005778},
journal = {Acta Crystallographica Section B: Structural Science},
pages = {423--433},
title = {Accurate and efficient representation of intra­molecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials},
url = {http://dx.doi.org/10.1107/S2052520619005778},
volume = {75},
year = {2019}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The application of Crystal Structure Prediction (CSP) to industrially-relevant molecules requires the handling of increasingly large and flexible compounds. We present a revised model for the effect of molecular flexibility on the lattice energy that removes the discontinuities and non-differentiabilities present in earlier models (Sugden et al., 2016), with a view to improving the performance of CSP. The approach is based on the concept of computing a weighted average of local models, and has been implemented within the CrystalPredictor code. Through the comparative investigation of several compounds studied in earlier literature, we show that this new model results in large reductions in computational effort (of up to 65%) and in significant increases in reliability. The approach is further applied to investigate, for the first time, the computational polymorphic landscape of flufenamic acid for Z’=1 structures, resulting in the successful identification of all three experimentally resolved polymorphs within reasonable computational time.
AU  - Sugden,IJ
AU  - Adjiman,C
AU  - Pantelides,C
DO  - 10.1107/S2052520619005778
EP  - 433
PY  - 2019///
SN  - 0108-7681
SP  - 423
TI  - Accurate and efficient representation of intra­molecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials
T2  - Acta Crystallographica Section B: Structural Science
UR  - http://dx.doi.org/10.1107/S2052520619005778
UR  - http://hdl.handle.net/10044/1/69546
VL  - 75
ER  -
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