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]!

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!

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!


Francesco Evangelista Recognized at Phi Beta Kappa Ceremony

The Fall 2016 PBK class pictured during the induction ceremony.
The Fall 2016 PBK class pictured during the induction ceremony. Photo by James Morey.

Professor Francesco Evangelista and chemistry student Junchu Zeng were both recognized for their accomplishments at the Phi Beta Kappa initiation ceremony at Emory on Tuesday, November 15th, 2016 in Canon Chapel. Students elected to Phi eta Kappa are asked to name a faculty member “who has encouraged and helped students to excel, and who exemplifies intellectual rigor and enthusiasm for scholarly pursuits.”

The Emory College chapter of Phi Beta Kappa, Gamma of Georgia, was founded in 1929. Emory students are elected to the society based on scholarship, breadth of culture, and general promise. Ten percent of U.S. colleges and universities have Phi Beta Kappa chapters and chapters select only ten percent of their arts and sciences graduates to join.

Congratulations, Junchu and Francesco!

Wallace Derricotte’s EPiC Summer

EPiC students in the classroom, instructor Wallace Derricotte at the board. Photo by the Emory University Department of Chemistry.
EPiC students in the classroom, instructor Wallace Derricotte at the board. Photo by the Emory University Department of Chemistry.

Solar powered cars, boulders, and the expiration date of milk—these are just some of the everyday touchstones that Wallace Derricotte (Evangelista Group) connects to the chemical equations on the chalkboard during a recent classroom session for students taking part in the EPiC Summer Experience. Campers are engaged and attentive—and not at all passive. The class progresses as a conversation, with students connecting the lesson to previous classes as well as their own lives. Wallace handles the student-teacher interaction with calm and good humor and it’s clear to an outside observer that his enthusiasm for what he’s teaching is instrumental to making the classroom exchange so lively.

EPiC students travel between the classroom and the lab. Photo by the Emory University Department of Chemistry.
EPiC students travel between the classroom and the lab. Photo by the Emory University Department of Chemistry.

EPiC—which stands for the Emory Pipeline Collaborative—is a science enrichment program offered through the Emory School of Medicine. The program gives high school students from disadvantaged backgrounds a hands-on opportunity to explore careers in the health professions through labs, lectures, and field experiences. For many campers, their engagement with EPiC begins during the school year with Wednesday evening session on Emory’s campus. However, students can also apply and be accepted into EPiC for the summer only.

In addition to familiarizing students with science careers, EPiC introduces students to the college experience. Participants stay on campus for eight weeks, living in the dorms and eating in the dining halls.

After a recent classroom session on reaction processes, I had an opportunity to speak with four campers—Chanaya, Dakota, Omar, and Prynce.  Eager to share their thoughts on how well the program approximates college life, the students were quick to hone in on one of the major differences between college and high school: the food.

EPiC participants (from l-r) Chanaya, Dakota, Omar, and Prynce. Photo by the Emory University Department of Chemistry.
EPiC participants (from l-r) Chanaya, Dakota, Omar, and Prynce. Photo by the Emory University Department of Chemistry.

“We really eat like college students,” said Chanaya.

“I’ve only eaten pizza since I’ve been here,” admitted Dakota.

Beyond the food, students described getting a real sense of what college is like, including being responsible for their own schedules and being a part of a busy community. “We get to experience the hustle and bustle of college life,” said Prynce. “I like that we had a lot of freedoms we don’t usually get at home,” added Omar.

The residential program also allows students to fully immerse themselves in the coursework—which covers a broad range of core concepts, from bonds to reaction processes to chemical equilibrium. “The classes are really rigorous,” says Chanaya. But, she adds, the more you learn, the less intimidating chemistry seems. “Mr. Wallace makes chemistry so much easier.”

Students work in small groups to solve problems on the chalkboard--with Wallace's help (far right). Photo by the Emory University Department of Chemistry.
Students work in small groups to solve problems on the chalkboard–with Wallace’s help (far right). Photo by the Emory University Department of Chemistry.

Listening to Wallace’s students talk about how much they’re loving math—even calculus—the potential long-term impact of EPiC on students’ comfort level with science is clear. The students speak confidently about possible careers in a broad range of STEM fields. Chanaya wants to be a teacher or a nurse. Dakota and Prynce are both interested in engineering. And Omar is open to a broad range of careers, as long as it has to do with science: “Before, I kind of wanted to do something in an office or something. But now I know I want to do something scientifically related.”

Wallace Derricotte, an NSF GRFP awardee, become involved in EPiC in early 2015 when the administrators of the program approached him to take over for a graduate student teaching EPiC’s chemistry courses. “Naturally, I jumped at the opportunity,” says Wallace. “I’ve lived in Atlanta all my life and I relish the opportunity to give back something to the community that has given so much to me.”

The program also supports Wallace’s career goals for after the PhD. He hopes to be a professor at a primarily undergraduate college or university. “Even though the students I’m teaching are in high school, I teach the class at a college level,” says Wallace. “I’m able to get a feel for what works and what doesn’t when teaching chemistry. It’s good to get a feel for what teaching methods resonate with students and which ones don’t.”

EPiC campers observe an experiment in the lab. Students move between classroom and bench work, giving them an opportunity to directly apply classroom concepts through lab experiences.
EPiC campers observe an experiment in the lab. Photo by the Emory University Department of Chemistry.

Atasha Sutton, Instructional Lab Specialist for chemistry and an administrative lead for EPiC, praises Wallace’s approach. “Wallace is an excellent instructor, who made sure students were engaged during his lectures and had a thorough understanding of the material being taught.” Research advisor Francesco Evangelista echoes that praise, connecting the teaching opportunity to Wallace’s NSF award: “Wallace’s NSF fellowship recognizes both his excellence as a researcher and a genuine dedication to teaching and mentoring young scientists.”

The experiment comes together! Photo by the Emory University Department of Chemistry.
The experiment comes together! Photo by the Emory University Department of Chemistry.

Some of the demands of EPiC’s curriculum have given Wallace, who is a computational chemist, an opportunity to get outside his comfort zone and step back in to the environment of a wet lab. During a recent laboratory session with EPiC, he laughed with the students while having a brief struggle during the set-up of a demonstration on reaction kinetics. “I’m a theoretical chemist,” he reminded the students, as they laughed. His willingness to laugh at his own hiccup, however brief, is clearly part of what makes the students comfortable in the classroom and the lab. Everyone is learning.

“The opportunity with EPiC has truly been a learning experience for me,” agrees Wallace. “Every time I step into the classroom I feel sharper and more prepared that the previous class and that’s an experience I feel a lot of PhD students don’t get. The unique opportunity to design, implement, and teach your own course is a valuable skill for anyone looking to go into academia.”