Alum Wallace Derricotte Receives NSF Grant

Alum Dr. Wallace Derricotte (Evangelista Group) has been awarded a Research Initiation Award from the National Science Foundation in the amount of $224,936.  Wallace is currently an Assistant Professor of Chemistry at Morehouse College. The award, entitled “A Symmetry-Adapted Perturbation Theory Approach to Reaction Force Analysis”, will increase the research capacity of the Chemistry Department at Morehouse while creating more opportunities for STEM students.

Wallace received his B.S. in chemistry from Morehouse College in 2013 and his Ph.D. from Emory in 2017. During his time at Emory, he received the prestigious NSF Graduate Research Fellowship Award.

Congratulations, Wallace!

Evangelista’s DOE Grant Featured in Emory News

Late last year, we announced that Francesco Evangelista was awarded $3.9 million to lead research into the development of software to run the first generation of quantum computers. This achievement was recently featured by Emory News in their article “A new spin on computing: Chemist leads $3.9 million DOE quest for quantum software.” In the article, you can find more details about the scope of the project and the scientific goals of the Evangelista Group.

“A ‘classical’ chemist is focused on getting a chemical reaction and creating new molecules,” explains Evangelista, assistant professor at Emory University. “As theoretical chemists, we want to understand how chemistry really works — how all the atoms involved interact with one another during a reaction.”

To read the full article, click [here]!

Looking Back on 2018

Happy New Year! As we enter 2019, a new year of innovation and achievement, let’s take some time to appreciate some of the wonderful things that took place in the Department of Chemistry during 2018.

Francesco Evangelista Receives Grant for Quantum Information Science Research

The U.S Department of Energy (DOE) recently announced $218M in funding for research in the emerging field of Quantum Information Science.

Francesco Evangelista, recipient of the 2017 Dirac Medal and the 2018 Camille Dreyfus Teacher-Scholar Award, is the lead PI for $3.9M of this funding for his research on “Quantum Chemistry for Quantum Computers.” The award is the first that Emory has received to study quantum computing.

The Quantum Information Science program seeks to lay the foundation for future innovation in the realm of computing and information processing. The awards, made in conjunction with the White House Summit on Advancing American Leadership in Quantum Information Science, are led by scientists at 28 higher learning institutes and 9 DOE national laboratories. Research funded by the awards will span a range of topics from the new generation of quantum computers to using quantum computing for understanding cosmic phenomena.

The abstract for Dr. Evangelista’s “Quantum Chemistry for Quantum Computers” appears below:

“Over the past fifty years, quantum chemistry has had a transformative impact on chemistry and materials science by enabling the computational prediction of properties and reactivity of molecules and materials. Two factors have made this success possible: the development of efficient theories of electronic structure and the steady growth of computing power. Nevertheless, quantum chemistry methods are currently unable to tackle strongly correlated molecules and materials, owing to the exponential complexity of the fundamental physics of these systems. Quantum computers manipulate information using quantum mechanical principles and offer a solution to this problem. With the rapid development of quantum computing hardware and algorithms, there is a realistic expectation that quantum computers will outperform their classical counterparts within the next decade. However, the first generation of quantum computers is unlikely to have a transformative impact on chemistry and materials science unless their power is leveraged by combining them with new algorithms specifically designed to take advantage of quantum hardware. The objective of this research is to create the next generation of quantum chemistry methods for strongly correlated molecules and solids that will run on the first generation of quantum computers. This research will also develop standard benchmarks for testing the accuracy and computing power of new quantum hardware and will validate prototypes of quantum computers in collaborations with industry partners. More generally, this project paves the way to applications of quantum computers to study challenging strongly correlated systems critical to the mission of the DOE such as transition metal catalysts, high-temperature superconductors, and novel materials that are beyond the realm of classical simulation.”

Congratulations, Dr. Evangelista!

Check out the video to learn more about the amazing research happening in the Evangelista lab!

2018 Atlanta Mini Symposium on Theoretical and Computational Chemistry

On Saturday, September 8th, the Emory University Department of Chemistry teamed up with Georgia Tech to host the 2018 Atlanta Mini Symposium on Theoretical and Computational Chemistry. The event, organized by Francesco Evangelista (Emory) and David Sherrill (Georgia Tech) brought together theoretical and computational chemists across metro-Atlanta for connection and collaboration. Attendees heard talks from invited speakers and spent the afternoon sharing ideas with fellow chemists in the field. The group plans to make the conference an annual event for the local theoretical chemistry community.

Congratulations, Dr. Lara Patel!

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)

Congratulations, Dr. Patel!

Francesco Evangelista Receives Camille Dreyfus Teacher-Scholar Award

Francesco Evangelista has been selected as a Camille Dreyfus Teacher-Scholar for 2018. The Camille and Henry Dreyfus Foundation, established in 1946, aims to “advance the science of chemistry, chemical engineering, and related sciences as a means of improving human relations and circumstances throughout the world.” The award, given to only 13 individuals nationwide, recognizes young faculty who have “created an outstanding independent body of scholarship and are deeply committed to education.” The $75,000 unrestricted research grant will help fund Dr. Evangelista’s ongoing work on quantum renormalization group methods for excited states of strongly correlated electrons.

Congratulations, Dr. Evangelista!

Looking Back on 2017

Happy New Year! As we welcome 2018, let’s reflect on some of the great things that happened during 2017.

Congratulations, Dr. Wallace Derricotte!

Wallace Derricotte with Francesco Evangelista following his defense.
Wallace Derricotte with Francesco Evangelista following his defense.

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.

Congratulations, Wallace!

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