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doi: 10.1107/s2053273318093464 , 10.1107/s2052520619005778 , 10.5281/zenodo.1290769 , 10.5281/zenodo.1290768
pmid: 32830664
handle: 10044/1/69546
doi: 10.1107/s2053273318093464 , 10.1107/s2052520619005778 , 10.5281/zenodo.1290769 , 10.5281/zenodo.1290768
pmid: 32830664
handle: 10044/1/69546
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.
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
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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| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
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