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DTSTART:20230326T030000
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DTSTART:20231029T020000
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DTSTAMP:20260424T143155Z
UID:63bd4d231b902819349925@ist.ac.at
DTSTART:20230713T110000
DTEND:20230713T120000
DESCRIPTION:Speaker: Michael Grünwald\nhosted by Carl Goodrich\nAbstract: 
 Predicting crystal structures of molecules is a formidable challenge in co
 mputational chemistry. Current methods focus on identifying crystal struct
 ures with low free energy but are computationally costly and often predict
  hundreds of structures that are never realized in experiments. In this ta
 lk\, 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-nucle
 ation clusters into classical nucleation theory. I will discuss how this a
 pproach can be used to improve conventional energy-based prediction of cry
 stal structures of real molecules\, including drug-like organic molecules.
 [1] Carpenter & Gruenwald\, J. Am. Chem. Soc. 2020\, 142\, 24\, 1075510768
 \, https://pubs.acs.org/doi/abs/10.1021/jacs.0c02097[2] Carpenter & Gruenw
 ald\, J. Am. Chem. Soc. 2021\, 143\, 51\, 2158021593\, https://doi.org/10.
 1021/jacs.1c09321
LOCATION:Sunstone Bldg / Ground floor / Big Seminar Room B / 63 seats (I23.
 EG.102)\, ISTA
ORGANIZER:cpetz@ist.ac.at
SUMMARY:Michael Grünwald: Invisible yet Critical — Hidden Polymorphs\, P
 re-Nucleation Clusters\, and their Role in Molecular Crystallization
URL:https://talks-calendar.ista.ac.at/events/4286
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