Editor-in-Chief

- Sharon Hammes-Schiffer
- A. Barton Hepburn Professor of Chemistry
- Department of Chemistry
- Frick Chemistry Laboratory
- Princeton University
- E-mail: [email protected]
Honors and Accolades
- Fellow, Biophysical Society, 2015
- Member, International Academy of Quantum Molecular Science, 2014
- Member, U.S. National Academy of Sciences, 2013
- Fellow, American Association for the Advancement of Science, 2013
- Member, American Academy of Arts and Sciences, 2012
- Fellow, American Chemical Society, 2011
- National Institutes of Health MERIT Award, 2011
- Fellow, American Physical Society, 2010
- American Chemical Society Akron Section Award, 2008
- International Academy of Quantum Molecular Science Medal, 2005
- Iota Sigma Pi Agnes Fay Morgan Research Award, 2005
- Alexander M. Cruickshank Lecturer, Gordon Research Conferences, 2004
- National Science Foundation Creativity Extension Award, 2003
- Camille Dreyfus Teacher-Scholar Award, 1999
- Alfred P. Sloan Research Fellowship, 1998
- Ralph E. Powe Junior Faculty Enhancement Award, Oak Ridge Associated Universities, 1998
- National Science Foundation CAREER Award, 1996
Current Research
- Proton-coupled electron transfer reactions
- Enzyme and ribozyme catalysis
- Photochemistry and solar energy
- Design of molecular electrocatalysts
- Hybrid quantum/classical and nonadiabatic molecular dynamics methods
- Non-Born-Oppenheimer electronic structure methods
Biography
Sharon Hammes-Schiffer was born in Ithaca, New York, in 1966. She received her B.A. in 1988 from Princeton University and her Ph.D. in Chemistry from Stanford University in 1993, followed by two years at AT&T Bell Laboratories as a postdoctoral research scientist. She was the Clare Boothe Luce Assistant Professor of Chemistry and Biochemistry at the University of Notre Dame from 1995-2000 and spent the next twelve years at The Pennsylvania State University, initially as the Shaffer Associate Professor of Chemistry and later as the Eberly Professor of Biotechnology. She became the Swanlund Chair and Professor of Chemistry at the University of Illinois at Urbana-Champaign in 2012 and the John Gamble Kirkwood Professor of Chemistry at Yale University in 2018. She has been Chair of the Physical Division of the American Chemical Society, Deputy Editor for the Journal of Physical Chemistry B, and a member of the Basic Energy Sciences Advisory Committee for the Department of Energy. In addition to her research activities, Dr. Hammes-Schiffer is the co-author of a textbook entitled Physical Chemistry for the Biological Sciences, Second Edition.
Dr. Hammes-Schiffer’s research centers on the investigation of charge transfer reactions, dynamics, and quantum mechanical effects in chemical, biological, and interfacial processes. Her work encompasses the development of analytical theories and computational methods, as well as applications to a wide range of experimentally relevant systems. She has developed quantum mechanical and hybrid quantum-classical theories and simulation methods for proton-coupled electron transfer reactions and hydrogen tunneling in solution and enzymes. She has also developed theoretical approaches and algorithms for including fundamental electron-proton interactions and non-Born-Oppenheimer effects in molecular electronic structure calculations.
Dr. Hammes-Schiffer’s calculations have assisted in the interpretation of experimental data and have provided conceptual understanding of chemical and biological processes. Her biological simulations have elucidated the roles of hydrogen tunneling, electrostatics, and protein motion in enzyme catalysis, as well as the impact of distal mutations. She and her collaborators proposed that equilibrium conformational changes and fluctuations throughout the protein facilitate enzyme catalysis. Her work has also provided insights into the fundamental mechanisms of ribozyme, or RNA, catalysis. Furthermore, in conjunction with experimental collaborators, her calculations of proton-coupled electron transfer in molecular electrocatalysts and photoinduced dynamical processes are guiding the design of more effective catalysts for energy conversion processes essential to solar energy devices.
Selected Publications
Soudackov, A; Hammes-Schiffer, S. Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution. J. Chem. Phys. 2000, 113, 2385-2396.
Billeter, S. R.; Webb, S. P.; Iordanov, T.; Agarwal, P. K.; Hammes-Schiffer, S. Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes. J. Chem. Phys. 2001, 114, 6925-6936.
Webb, S. P.; Iordanov, T.; Hammes-Schiffer, S. Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations. J. Chem. Phys. 2002, 117, 4106-4118.
Benkovic, S. J.; Hammes-Schiffer, S. A perspective on enzyme catalysis. Science 2003, 301, 1196-1202.
Soudackov, A.; Hatcher, E.; Hammes-Schiffer, S. Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions. J. Chem. Phys 2005, 122, 014505.
Swalina, C.; Pak, M. V.; Chakraborty, A.; Hammes-Schiffer, S. Explicit electron-proton correlation in the nuclear-electronic orbital framework. J. Phys. Chem. A 2006, 110, 9983-9987.
Chakraborty, A.; Pak, M. V.; Hammes-Schiffer, S. Development of electron-proton density functionals for multicomponent density functional theory. Phys. Rev. Lett. 2008, 101, 153001.
Horvath, S.; Fernandez, L. E.; Soudackov, A. V.; Hammes-Schiffer, S. Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production. Proc. Natl. Acad. Sci. USA 2012, 109, 15663-15668.