Group Members

All email addresses are AT

Principal Investigator

Peng Tao

Assistant Professor


Peng joined the Department of Chemistry in the fall of 2013 as an Assistant Professor. He received his B.S. in Chemistry (1998) and M.S. in Physical Chemistry (2001) from the Peking University in China. He obtained his Ph.D. in Computational Chemistry from the Ohio State University in 2007. Peng’s research interest focuses on developing highly efficient and accurate computational methods to calculate free energy for chemical and biological processes, and their application to solve real world chemistry and biological problems.








Graduate Students

Li Shen


Ph.D. Student
Computational Chemistry
Email: lshen

Li Shen got his bachelor degree of engineering from Huazhong University of Science and Technology. Then he obtained his master degree in fluid mechanics from Shanghai Institute of Applied Mathematics and Mechanics. He has much experience in molecular dynamics simulation and now focuses on QM/MM simulation in SMU. He likes sports, especially playing ping-pong and basketball. He is also interested in reading and photography, which makes him relaxed in his leisure time.








Feng Wang


Ph.D. Student
Computational Chemistry
Email: fengw

Feng Wang obtained her bachelor degree of Electrical and Information Engineering from Sichuan Normal University, Chengdu, China. Then she obtained her master degree in Information Countermeasure. She has experience in molecular dynamics simulation. She enjoys running, reading and watching TV in free time.








Hongyu Zhou


Ph.D. Student
Computational Chemistry
Email: hongyuz

Hongyu obtained his bachelor degree in pharmaceutical science at Tianjin University, China. After that, he pursues his Ph.D in Computational Chemistry at SMU. Beside chemistry, He also loves physics and computer science which lead he become interested in Computational Chemistry. In the free time, he likes to read books, listen to music, and watch Japanese animations.









Undergraduate Students

Trevor Heinzmann


B.S. Chemistry
Email: theinzmann

Trevor is currently an undergraduate student majoring in chemistry. He joined the lab in the Fall of 2017. Follow Trevor on Facebook.




Ashley Montgomery


Pre Major
Email: aemontgomery

Ashley is an undergraduate student at SMU studying biochemistry, health, and society. She joined the lab in the Spring of 2018. In her free time, she enjoys exercising, reading memoirs, and traveling to new places. Follow Ashley on Facebook and Twitter.