Deputy Editor Profile

Sharon Hammes-Schiffer

University of Illinois

Contact

University of Illinois

Department of Chemistry

University of Illinois

600 South Mathews Avenue

Urbana, IL 61801

Fax: (202) 513-8769

E-mail: shs-office@jpc.acs.org

Honors and Accolades

• William Foster Memorial Prize in Chemistry, Princeton University, 1987
• American Institute of Chemists Student Award, 1988
• Merck Index Award, Princeton University, 1988
• ACS Regional Scholarship Award, 1988
• AT&T Bell Laboratories GRPW (Graduate Research Program for Women) Grant, 1988-92
• NSF Graduate Fellowship in Chemistry, 1988-91
• NSF CAREER Award, 1996
• Ralph E. Powe Junior Faculty Enhancement Award, Oak Ridge Associated Universities, 1998
• Alfred P. Sloan Research Fellowship, 1998
• Camille Dreyfus Teacher-Scholar Award, 1999
• NSF Creativity Extension Award, 2003
• Alexander M. Cruickshank Lecturer, Gordon Research Conference on Isotopes in Biological & Chemical Sciences, 2004
• Ephraim and Wilma Shaw Roseman Lecturer, Johns Hopkins University, 2004
• Lucy Pickett Lecturer, Mount Holyoke College, 2004
• Donald Lecturer, McGill University, 2004
• Woodward Lecturer, Harvard University, 2004
• Iota Sigma Pi Agnes Fay Morgan Research Award, 2005
• International Academy of Quantum Molecular Science Medal, 2005
• American Chemical Society Akron Section Award, 2008
• H. Willard Davis Lecturer, University of South Carolina, 2010
• Elected Fellow of the American Physical Society, 2010

Current Research

1- Proton-coupled electron transfer (PCET) reactions

• Developing a general theoretical formulation for PCET reactions
• Deriving analytical expressions for rate constants in solution, proteins, and electrochemistry
• Applying this theory to experimentally studied systems to aid in the interpretation of experimental data and provide experimentally testable predictions
• Investigating specific PCET reactions relevant to fuel cells and solar energy
• Developing methods for studying the ultrafast dynamics of photoinduced PCET and applying these methods to experimentally studied systems

2- Enzyme reactions

• Developing hybrid quantum/classical molecular dynamics approaches for the simulation of proton and hydride transfer reactions in enzymes
• Investigating the role of hydrogen tunneling and enzyme motion in catalysis
• Studying dihydrofolate reductase, lipoxygenase, ketosteroid isomerase, and the HDV ribozyme to elucidate the mechanisms of these enzymatic reactions

3- Theoretical methods for studying electron-proton nonadiabaticity

• Developing the nuclear-electronic orbital (NEO) method, where specified hydrogen nuclei are treated quantum mechanically on the same level as the electrons
• Developing grid-based and orbital-based electronic structure methods for studying electron-proton nonadiabaticity in PCET reactions and diabatization of the electronic surfaces
• Designing electron-proton functionals in the context of multicomponent density functional theory for the study of processes beyond the Born-Oppenheimer approximation

Biography

Sharon Hammes-Schiffer received her B.A. in 1988 from Princeton University and earned her Ph.D. in Chemistry at Stanford University in 1993. After obtaining her Ph.D., she spent the subsequent two years at AT&T Bell Laboratories as a postdoctoral research scientist. In 1995, she accepted a position as the Clare Boothe Luce Assistant Professor of Chemistry and Biochemistry at the University of Notre Dame. In 2000, she accepted a position as the Shaffer Associate Professor of Chemistry at Pennsylvania State University and was promoted to the position of Full Professor of Chemistry in 2003. She was appointed as the Eberly Professor of Biotechnology in 2006.

Dr. Hammes-Schiffer’s research centers on the investigation of proton, electron, and proton-coupled electron transfer reactions 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.

Dr. Hammes-Schiffer has been a Senior Editor for The Journal of Physical Chemistry since 2001 and for The Journal of Physical Chemistry Letters since 2010. She has also served as Chair of the Theoretical Subdivision and is upcoming Chair of the Physical Division of the American Chemical Society. She has served as a charter member of NIH study sections and has served on the Editorial Advisory Boards for Theoretical Chemistry Accounts, Accounts of Chemical Research, Journal of the American Chemical Society, and Journal of Chemical Theory and Computation. She is also a member of the Basic Energy Sciences Advisory Committee (BESAC). She has over 135 scientific publications and has given more than 200 invited talks.

Selected Publications

Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution
A. Soudackov and S. Hammes-Schiffer
J. Chem. Phys. 2000, 113 pp 2385-2396.

Theoretical perspectives on proton-coupled electron transfer reactions
S. Hammes-Schiffer
Acc. Chem. Res. 2001, 34 pp 273-281.

Theoretical study of electron, proton, and proton-coupled electron transfer reactions in iron bi-imidazoline complexes
N. Iordanova, H. Decornez, and S. Hammes-Schiffer
J. Am. Chem. Soc. 2001, 123 pp 3723-3733.

Hydride transfer in liver alcohol dehydrogenase: Quantum dynamics, kinetic isotope effects, and the role of enzyme motion
S. R. Billeter, S. P. Webb, P. K. Agarwal, T. Iordanov, and S. Hammes-Schiffer
J. Am. Chem. Soc. 2001, 123 pp 11262-11272.

Network of coupled promoting motions in enzyme catalysis
P. K. Agarwal, S. R. Billeter, P. T. R. Rajagopalan, S. J. Benkovic, and S. Hammes-Schiffer
Proc. Nat. Acad. Sci. 2002, 99 pp 2794-2799.

Theoretical investigation of large kinetic isotope effects for proton-coupled electron transfer in ruthenium polypyridyl complexes
N. Iordanova and S. Hammes-Schiffer
J. Am. Chem. Soc. 2002, 124 pp 4848-4856.

Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations
S. P. Webb, T. Iordanov, and S. Hammes-Schiffer
J. Chem. Phys. 2002, 117 pp 4106-4118.

Effect of mutation on enzyme motion in dihydrofolate reductase
J. B. Watney, P. K. Agarwal, and S. Hammes-Schiffer
J. Am. Chem. Soc. 2003, 125 pp 3745-3750.

A perspective on enzyme catalysis
S. J. Benkovic and S. Hammes-Schiffer
Science 2003, 301 pp 1196-1202.

Electron-proton correlation for hydrogen tunneling systems
M. V. Pak and S. Hammes-Schiffer
Phys. Rev. Lett. 2004, 92 pp 103002.

Proton-coupled electron transfer in soybean lipoxygenase
E. Hatcher, A. V. Soudackov, and S. Hammes-Schiffer
J. Am. Chem. Soc. 2004, 126 pp 5763-5775.

Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions
A. Soudackov, E. Hatcher, and S. Hammes-Schiffer
J. Chem. Phys. 2005, 122 pp 014505.

Hydrogen tunneling and protein motion in enzyme reactions
S. Hammes-Schiffer
Acc. Chem. Res. 2006, 39 pp 93-100.

Relating protein motion to catalysis
S. Hammes-Schiffer and S. J. Benkovic
Annual Review of Biochemistry 2006, 75 pp 519-541.

Explicit electron-proton correlation in the nuclear-electronic orbital framework
C. Swalina, M. V. Pak, A. Chakraborty, and S. Hammes-Schiffer
J. Phys. Chem. A 2006, 110 pp 9983-9987.

Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: Implications for proton-coupled electron transfer mechanisms
J. H. Skone, A. V. Soudackov, and S. Hammes-Schiffer
J. Am. Chem. Soc. 2006, 128 pp 16655-16663.

Proton-coupled electron transfer in soybean lipoxygenase: Dynamical behavior and temperature dependence of kinetic isotope effects
E. Hatcher, A. V. Soudackov, and S. Hammes-Schiffer
J. Am. Chem. Soc. 2007, 129 pp 187-196.

Free energy landscape of enzyme catalysis
S. J. Benkovic, G. G. Hammes, and S. Hammes-Schiffer
Biochemistry 2008, 47 pp 3317-3321.

Theoretical formulation of nonadiabatic electrochemical proton-coupled electron transfer at metal-solution interfaces
C. Venkataraman, A. V. Soudackov, and S. Hammes-Schiffer
J. Phys. Chem. C 2008, 112 pp 12386-12397.

Development of electron-proton density functionals for multicomponent density functional theory
A. Chakraborty, M. V. Pak, and S. Hammes-Schiffer
Phys. Rev. Lett. 2008, 101 pp 153001.

Proton-coupled electron transfer in solution, proteins, and electrochemistry
S. Hammes-Schiffer and A. V. Soudackov
J. Phys. Chem. B 2008, 112 pp 14108-14123.

Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation
M. K. Ludlow, A. V. Soudackov, and S. Hammes-Schiffer
J. Am. Chem. Soc. 2009, 131 pp 7094-7102.

Theory of proton-coupled electron transfer in energy conversion processes
S. Hammes-Schiffer
Acc. Chem. Res. 2009, 42 pp 1881-1889.

Properties of the exact universal functional in multicomponent density functional theory
A. Chakraborty, M. V. Pak, and S. Hammes-Schiffer
J. Chem. Phys. 2009, 131 pp 124115.

Electrochemical proton-coupled electron transfer of an osmium aquo complex: Theoretical analysis of asymmetric Tafel plots and transfer coefficients
M. K. Ludlow, A. V. Soudackov, and S. Hammes-Schiffer
J. Am. Chem. Soc. 2010, 132 pp 1234-1235.

Impact of mutation on proton transfer reactions in ketosteroid isomerase: Insights from molecular dynamics simulations
D. K. Chakravorty and S. Hammes-Schiffer
J. Am. Chem. Soc. 2010, 132 pp 7549-7555.

Long distance communication in the HDV ribozyme: Insights from molecular dynamics and experiments
N. Veeraraghavan, P. C. Bevilacqua, and S. Hammes-Schiffer
J. Mol. Biol. 2010, 402 pp 278-291.

Role of solvent dynamics in ultrafast photoinduced proton-coupled electron transfer reactions in solution
A. Hazra, A. V. Soudackov, and S. Hammes-Schiffer
J. Phys. Chem. B 2010, 114 pp 12319-12332.

Theory of coupled electron and proton transfer reactions
S. Hammes-Schiffer and A. A. Stuchebrukhov
Chem. Rev. 2010, 110 pp 6939-6960.

Hydrogen bonding in the active site of ketosteroid isomerase: Electronic inductive effects and hydrogen bond coupling
P. Hanoian, P. A. Sigala, D. Herschlag, and S. Hammes-Schiffer
Biochemistry 2010, 49 pp 10339-10348.

Isotope effects on the nonequilibrium dynamics of ultrafast photoinduced proton-coupled electron transfer reactions in solution
A. Hazra, A. V. Soudackov, and S. Hammes-Schiffer
J. Phys. Chem. Lett. 2011, 2 pp 36-40.