Fifth year graduate student Qi Yu (Bowman Group) has received an award from the China Scholarship Council. The award is considered the highest honor given by the Council in recognition of a student conducting graduate studies outside of China who does not receive financial support from the Chinese government.
To date, the recipients include students studying in 33 countries, including the United States, the United Kingdom, Germany, Japan, Australia and Canada. More than half a million Chinese students leave China to study abroad each year, making this prestigious award highly competitive, with only 500 students awarded yearly. The award includes a one-time $6000 cash award and a certificate.
“Qi has done outstanding work on the quantum dynamical description of protonated water clusters, from the potential to the vibrational dynamics. He has joint papers with top experimental groups in the world working in this research area,” says his Ph.D. advisor, Dr. Joel Bowman.
On Monday, July 16th, Lara Patel successfully defended her thesis, “Changes in state: From phase transitions to nucleation and aggregation”. Lara’s thesis committee included her thesis advisor, Dr. James Kindt, and members Dr. Joel Bowman and Dr. Francesco Evangelista.
During her time at Emory, Lara contributed to the publication of four manuscripts:
1. Patel, L. A.; Kindt J. T., Simulations of NaCl aggregation from solution: Solvent determines topography of free energy landscape. J. Chem. Theory Comput. 2018. (Submitted)
2. Zhang, X.; Patel, L. A.; Beckwith, O.; Schneider, R.; Weeden, C.; Kindt, J. T., Extracting aggregation free energies of mixed clusters from simulations of small systems: Application to ionic surfactant micelles. J. Chem. Theory Comput., 2017, 13 (11), 5195–5206. (DOI: 10.1021/acs.jctc.7b00671)
3. Patel, L. A.; Kindt, J. T., Cluster free energies from simple simulations of small numbers of aggregants: Nucleation of liquid MTBE from vapor and aqueous phases. J. Chem. Theory Comput., 2017, 13 (3), 1023–1033. (DOI: 10.1021/acs.jctc.6b01237)
4. Patel, L. A.; Kindt, J. T., Coarse grained molecular simulations of DPPC vesicle melting. Soft Matter, 2016, 12, 1765-1777. (DOI: 10.1039/C5SM02560E)
On Friday, September 29th, the Department of Chemistry welcomed back one of our distinguished alumni, Dr. Xiaohong Wang. Since earning her PhD in Chemistry, Dr. Wang has been working as a software engineer with Snap Inc. During her talk entitled “First Impression of Working in Industry- From Chemistry PhD Student to Engineer at Snap Inc.”, Dr. Wang outlined her professional journey and gave us a peek into her life as a Snap Inc. software engineer.
Dr. Wang earned her Bachelor’s degree in chemical physics from the University of Science and Technology of China. From there, she joined the Emory community and completed both her Master of Science in computer science and her Doctor of Philosophy in computational science in the Bowman Group before taking up her position at Snap, Inc.
The transition from chemistry to computer science, although seemingly a major change in profession, turned out to be quite a natural one for Dr. Wang. During her graduate studies in chemistry, she received training in numerical techniques, data analysis, programming, writing, and problem solving. These skills have proven to be invaluable for her engineering position with Snap, Inc., and she credits much of her success as a software engineer to the training she received during her time at Emory. For instance, during the interview process, Dr. Wang was asked to write a program on her own computer—something that came naturally thanks to her PhD work.
Perhaps more difficult than the change in profession was the transition from graduate school to industry. “There are many things we need to learn, like new techniques, how to communicate with managers and colleagues, and how to adjust our expectations,” Dr. Wang said. She explained that her current position relies heavily on teamwork and maintains a fast working pace in a way that is very different from graduate school. Xiaohong also shared that she is the only woman on her particular team at Snap, Inc. Overall, she finds the environment welcoming and has developed relationships with fellow women in tech.
Overall, while this transition from graduate school to industry required her to acquire a new set of skills and adapt to a new environment, Dr. Wang has hit her stride with the company. Having spent several months working on the company’s first piece of hardware, Spectacles that let users take photos directly from the frames, Dr. Wang said, “The launch of the product is really exciting for the whole team, the whole company, and I feel very proud to be part of it.”
The Emory Department of Chemistry is fortunate to have an amazing group of alumni who have gone on to pursue impressive careers in a variety of fields. The successes of these individuals remind us how capable we are of reaching our own goals and motivate us to continue chasing our dreams. Thank you to Dr. Wang for taking the time to visit Emory and share her journey with us!
This special seminar was made possible via support from the Emory Laney Graduate School Alumni Office.
Wallace Derricotte successfully defended his dissertation, “Development and Applications of Orthogonality Constrained Density Functional Theory for the Accurate Simulation of X-Ray Absorption Spectroscopy,” on Wednesday, June 28th, 2017. His committee was led by Dr. Francesco Evangelista with Dr. Joel Bowman and Dr. Susanna Widicus Weaver as additional members.
During his time at Emory, Wallace was an Emerson Fellowship recipient as well as a 2014 National Science Foundation Graduate Research Fellowship Recipient. Up next, Wallace will join the chemistry faculty at Morehouse College as a Tenure-Track Assistant Professor.
Computational Science is a main pillar of most of the present research, industrial and commercial activities and plays a unique role in exploiting Information and Communication Technologies as innovative technologies.
The ICCSA Conference offers a real opportunity to discuss new issues, tackle complex problems and find advanced enabling solutions able to shape new trends in Computational Science.
Chen Qu successfully defended his thesis, “Potential Energy Surfaces and the Applications to Reaction Dynamics and Molecular Vibrations” in Spring 2017. Chen’s thesis committed was led by Joel Bowman with James T. Kindt and Michael C. Heaven as additional members.
Luyao Zou successfully defended his thesis, “Astrochemistry in star-forming regions: laboratory millimeter-submillimeter spectroscopy and broadband astronomical line surveys” on Thursday, March 9th, 2017. Luyao’s thesis committed was led by Susanna Widicus Weaver with Michael C. Heaven and Joel Bowman as additional members. Luyao will be returning to China to take a position as operation coordinator in science communication. Congratulations, Luyao!
Lewen Yang successfully defended his thesis, “Line tension assisted membrane permeation at the transition temperature in mixed phase lipid bilayers” in Fall 2017. Lewen’s thesis committed was led by James T. Kindt with Joel Bowman and Michael C. Heaven as additional members.
During his time at Emory, Lewen worked on explaining a phenomenon that was first observed in the early 1970’s, that ions can move more quickly through lipid bilayers when the temperature is close to the bilayer’s melting point. At that temperature, zones of ordered lipids, which are very hard to pass through, exist next to zones of disordered lipids. The experiments suggest that the presence of the ordered lipids make the disordered lipids even more permeable than they would be on their own. The explanation proposed originally, and widely cited still, is that the boundary between these zones is exceptionally leaky. Lewen performed simulations on a highly simplified model that pointed to a different explanation – that leakage doesn’t actually occur at the interfaces themselves, but rather that the line tension of the interface exerts a tension on the disordered lipids that makes them more permeable. He followed up this study with demonstrations, using a more realistic model, that the effect of the interface on the energy barrier to permeation could be predicted quantitatively. His work has opened up a whole new perspective on an interesting phenomenon that is relevant to efforts to use thermally activated lipid containers for targeted drug release.
Lewen started a postdoctoral fellowship at the University of Delaware with Prof. Ed Lyman in April, where he continues to use molecular simulation to understand lipid phase behavior.
The Emory University Department of Chemistry will host meetings in October on Ultracold Molecules and Roaming Dynamics. Organized by Joel Bowman, Michael Heaven, and Ken Brown (Georgia Tech). The meetings are funded by the Army Research Office and the Air Force Office of Scientific Research.
Ultracold Molecules and Molecular Ions (October 6 and 7, 2016)