Chemistry Seminar with Michael Grunwald University of Utah at 4:00pm

Predicting crystal structures of molecules is a formidable challenge in computational chemistry.
Current methods focus on identifying crystal structures with low free energy but are
computationally costly and often predict hundreds of structures that are never realized in
experiments. In this talk, I will discuss our recent computational efforts [1,2] to uncover the
kinetic factors responsible for polymorph selection and amorphization. I will show that the
crystals of a large family of coarse-grained molecules can be accurately predicted by
incorporating attachment rates of pre-nucleation clusters into classical nucleation theory. I will
discuss how this approach can be used to improve conventional energy-based prediction of
crystal structures of real molecules, including drug-like organic molecules.
[1] Carpenter & Gruenwald, J. Am. Chem. Soc. 2020, 142, 24, 10755–
10768, https://pubs.acs.org/doi/abs/10.1021/jacs.0c02097
[2] Carpenter & Gruenwald, J. Am. Chem. Soc. 2021, 143, 51, 21580–
21593, https://doi.org/10.1021/jacs.1c09321