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Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part II. Smoothed intramolecular potentials

Authors: Sugden, IJ; Adjiman, C; Pantelides, C;

Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part II. Smoothed intramolecular potentials

Abstract

The application of crystal structure prediction (CSP) to industrially relevant molecules requires the handling of increasingly large and flexible compounds. 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 is presented. 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, it is shown 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.

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United Kingdom
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Keywords

0306 Physical Chemistry (incl. Structural), Science & Technology, Multidisciplinary, Crystallography, FORMS, computational chemistry, crystal structure prediction, POLYMORPHISM, 620, Chemistry, Physical Sciences, Inorganic & Nuclear Chemistry, STRUCTURE PREDICTION, LANDSCAPES, 0912 Materials Engineering, 0301 Analytical Chemistry

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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