Hello Everyone,
This week our lab is hosting Professor Gregory Beran of UC Riverside
for a P-Chem seminar instead of having group meeting. This seminar
will be in the Pfizer lecture hall at 2:00, our usual time. An
abstract is provided below.
What: Group meeting in the form of a P-Chem seminar given by Professor
Gregory Beran
Where: Pfizer Lecture Hall
When: 2pm on Friday
Predicting Molecular Crystal Structures and Properties with Quantum Chemistry
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Molecular crystal structure affects the bioavailability of
pharmaceuticals, the charge carrier efficiency of organic
semiconductors, the products of solid-state reactions, and the
explosive performance of energetic materials. Because different
packing arrangements, or polymorphs, are often very close in energy,
predicting molecular crystal properties from first principles is
extremely difficult. We have developed a new, fragment-based
quantum/classical hybrid model that makes it possible to apply
high-level electronic structure methods to molecular crystal structure
prediction. This model treats intramolecular effects and short-range
pairwise intermolecular interactions quantum mechanically, while
longer-range and many-body interactions are approximated classically.
This model makes it possible reproduce experimental crystal structures
and to predict small-molecule crystal lattice energies to within
experimental accuracy. We will examine its performance in interesting
polymorphic crystals such as aspirin and oxalyl dihydrazide.
--
Ryan Babbush | PhD Student in Chemistry
(949) 331-3943 | babbush(a)fas.harvard.edu
Harvard University | Aspuru-Guzik Research Group
12 Oxford Street, Box 400 | Cambridge, MA 02138
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