Tag: Polymorphism

Faraday Discussion: Crystal structure prediction

Faraday Discussions on Methods and applications of crystal structure prediction took place in Cambridge, UK in July 2018. I presented our work on “Crystal structure prediction of flexible pharmaceutical-like molecules” [Faraday Discuss. 211, 275-296, 2018] and participated actively in the

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X-ray measurements challenge theory

In a recent work, our colleagues from Bristol challenged us by measuring the anisotropic thermal expansion of the most stable Carbamazepine polymorph, an antiepileptic, antioconvulsant, bipolar disorder treatment drug. This API is used to demonstrate how the thermal expansion can

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ICE10: From low to high pressure ice

Ice, Polymorphism, Non-Covalent Interaction, London dispersion Correction, Density Functionals

J. Chem. Phys. has highlighted our article “Benchmarking DFT and Semiempirical Methods on Structures and Lattice Energies for Ten Ice Polymorphs” as most innovative and influential in the field of chemical physics 2015 (JCP Editors’ Choice for 2015). That means

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