Dr. Puja Goyal
Assistant Professor, Physical Chemistry
- B.Sc., Chemistry, Presidency College, Kolkata, India, 2006
- M.Sc., Chemistry, Indian Institute of Technology, Kharagpur, India, 2008
- Ph.D., Chemistry, University of Wisconsin-Madison, 2013
- Smart Energy bldg - room 2016
- Group page: pgoyal-group.org
The research problems of interest to us lie at the interface of chemistry, materials science and biology. Our goal is to employ the tools of computational and theoretical chemistry to obtain mechanistic insights into chemical and biological systems that harvest light to catalyze the synthesis of fuels or regulate vital physiological processes and subsequently design novel systems with properties tailored for specific applications.
P. Goyal and S. Hammes-Schiffer, “Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor,” Proc. Nat. Acad. Sci. USA 114, 1480-1485 (2017).
P. Goyal and S. Hammes-Schiffer, “Tuning the ultrafast dynamics of photoinduced proton- coupled electron transfer in energy conversion processes,” ACS Energy Lett. 2, 512-519 (2017).
P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov, and S. Hammes-Schiffer, “Proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex,” J. Phys. Chem. B 120, 2407-2417 (2016).
P. Goyal and S. Hammes-Schiffer, “Role of solvent dynamics in photoinduced proton-coupled electron transfer in a phenol-amine complex in solution,” J. Phys. Chem. Lett. 6, 3515-3520 (2015).
P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov, and S. Hammes-Schiffer, “Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex,” J. Phys. Chem. B 119, 2758-2768 (2015).
P. Goyal, S. Yang and Q. Cui, “Microscopic basis for kinetic gating in cytochrome c oxidase: Insights from QM/MM analysis,” Chem. Sci. 6, 826-841 (2015).
P. Goyal, H. Qian, S. Irle, X. Lu, D. Roston, T. Mori, M. Elstner and Q. Cui, “Molecular simulation of water and hydration effects in different environments: Challenges and developments for DFTB-based models,” J. Phys. Chem. B 118, 11007-11027 (2014) Feature article.
M. Gaus, P. Goyal, G. Hou, X. Lu, X. Pang, J. Zienau, X. Xu, M. Elstner and Q. Cui, “Toward quantitative analysis of metalloenzyme function using MM and hybrid QM/MM methods: Challenges, methods and recent applications,” Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology, edited by Ruhong Zhou, CRC press (2014).
P. Goyal, J. Lu, S. Yang, M. R. Gunner and Q. Cui, “Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase,” Proc. Natl. Acad. Sci. USA 110, 18886-18891 (2013).