Sharon Hammes-Schiffer

Princeton University, Princeton, NJ~Professor of Chemistry. Devised theories of proton-coupled electron transfer (PCET) reactions, fundamental electron-proton correlation effects, and hydrogen tunneling and protein dynamics in enzyme catalysis. Derived analytical rate constant expressions for various types of PCET reactions and developed a dynamical treatment of photoinduced PCET. Calculations guided interpretation of experimental data and provided predictions of rates and kinetic isotope effects. Theory had an impact on fundamental understanding of PCET. Developed the nuclear-electronic orbital approach for including nuclear quantum effects in electronic structure calculations by treating specified nuclei quantum mechanically. Elucidated the significance of electron-proton correlation and invented an explicitly correlated method and an electron-proton density functional that allow accurate and efficient calculations for a broad range of chemical systems. Designed hybrid quantum-classical molecular dynamics approaches for the simulation of reactions catalyzed by enzymes and ribozymes. Simulations illuminated the role of hydrogen tunneling, protein motion, and electrostatics in enzyme reactions and elucidated the impact of distal mutations. ~~~