The New York University Department of Chemistry, Molecular Design Institute and NSF Materials Science & Engineering Research Center Presents a One-Day Minisymposium
Computational Crystallography
June 26, 2017
New York University
Schedule: Silver Center, 31 Washington Place, Room 1003 (10th floor)
9:00 – 9:10 am Mark Tuckerman, (NYU) Opening remarks
9:10 – 9:40 am Bart Kahr (NYU)
What remains to be seen (with a computer and without)
9:40 – 10:20 am Andrew Rohl (Curtin University)
Difference Hirshfield fingerprint plots: A tool for studying the small crystallographic differences between polymorphs and/or calculated structures
10:20 – 10:45 am Leslie Vogt (NYU)
Developing a crystal structure prediction pipeline based on relative free energies
10:45 – 11:15 am Coffee, Silver Center Room Room 1001
11:15 – 11:40 pm Isabel Olsen (NYU)
Structures and energies of dislocations in molecular crystals
11:40 – 12:05 pm Mahdi Davari (University of Stony Brook)
Materials and novel superconductivity discovered through crystal structure prediction
12:05 – 12:30 pm Melissa Tan (NYU)
You can observe a lot by watching (Yogi Berra)
12:30 – 1:10 pm Eric Chan (Bristol-Myers Squibb)
On estimating free energy differences between polymorphs facilitated by the use of experimental X-ray diffuse scattering data - An investigation of constrained computational Lattice Switch Monte Carlo (LSMC) approaches
1:10 – 2:20 pm Lunch (Catered), Silver Center, 7th floor conference room
2:20 – 2:45 pm Chao Li (NYU)
Computational investigations of molecular nanocrystals
2:45 – 3:25 pm Jie Chen (Abbvie)
Combining theoretical and data-driven approaches to predict hydrate formation of molecular crystals
3:25 – 3:45 pm Coffee, Silver Center Room Room 1001
3:45 – 4:10 pm Elia Schneider (NYU)
Combining enhancing sampling techniques to study crystal growth
4:10 – 4:50 pm Sally Price (University College of London)
Why don’t we find more polymorphs? Combining computational and experimental studies of the organic solid state
4:50 – 5:20 pm Mike Ward (NYU)
Discussion, Closing Remarks
6:00 pm Dinner, Village Taverna, 81 University Pl. 212-982-3457