Tag: Organic Crystals

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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ACS editors choice

Our article on “Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation” has been chosen as ACS Editors’ Choice. We show how different crystal packings in racemic and enentiopure crystals lead to different thermodynamic stabilities. This can possibly

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TYC talk

I just introduced myself to the Thomas Young CenterĀ  with a talk on “Organic crystal modeling: A hierarchy of quantum chemical methods”. [pdf of talk]

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Perspective is open access

Non-Covalent Interaction, Dispersion Correction, Semiempirical MO, Organic Crystals, Supramolecular Complexes

The perspective Low-cost quantum chemical methods for noncovalent interactions is open access via the ACS AuthorChoice.

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