[Aspuru-Guzik group list] Special P-Chem Seminar for Group Meeting

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 ================================================================= 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