Sharon Hammes-Schiffer

About

Sharon Hammes-Schiffer is the A. Barton Hepburn Professor of Chemistry at Princeton University. Her research centers on the development and application of theoretical and computational methods to understand the fundamental physical principles underlying chemical processes. One of her main interests is proton-coupled electron transfer (PCET) reactions, which involve the coupled motions of electrons and protons and are critical in chemistry and biology. Her group has developed a general theoretical formulation for PCET, treating electrons and transferring protons quantum mechanically, including electron and hydrogen tunneling, and incorporating the motions of the proton donor-acceptor mode and the environment. This theory enables the calculation of rate constants and kinetic isotope effects for comparison to experimental data. In addition to PCET theories, her group works on developing methods to include nuclear quantum effects such as zero-point energy and hydrogen tunneling in quantum chemistry calculations and molecular dynamics simulations. She originally developed the nuclear-electronic orbital (NEO) method, which treats specified nuclei quantum mechanically on the same level as electrons, allowing real-time nuclear-electronic quantum dynamical simulations of processes like photoinduced proton transfer, PCET, molecular polaritons, and plasmon-induced reactions. Her research involves a diverse range of applications, including molecular electrocatalysts, proton wires,…

Selected publications

• Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies

  Chemical Reviews · 2022 · 497 citations

  simulations provide a mechanistic understanding of electron, ion, and mass transport at catalyst/ionomer/membrane interfaces and the necessary guidance to achieve fuel cell operation in air over thousands of hours. We hope that this Review will serve as a roadmap for advancing the scientific understanding of the fundamental factors governing electrochemical energy conversion in alkaline media with the ultimate goal of achieving ultralow Pt or precious-metal-free high-performance and durable alka…

  DOI

• Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

  Chemical Reviews · 2022-03-01 · 311 citations

  reviewOpen accessSenior authorCorresponding

  Proton-coupled electron transfer (PCET) plays an essential role in a wide range of electrocatalytic processes. A vast array of theoretical and computational methods have been developed to study electrochemical PCET. These methods can be used to calculate redox potentials and pKa values for molecular electrocatalysts, proton-coupled redox potentials and bond dissociation free energies for PCET at metal and semiconductor interfaces, and reorganization energies associated with electrochemical PCET.…

  PublisherOA PDFDOI

• Tutorial on computing nonadiabatic proton-coupled electron transfer rate constants

  The Journal of Chemical Physics · 2025-09-05 · 5 citations

  articleSenior author

  Proton-coupled electron transfer (PCET) is pervasive throughout chemistry, biology, and physics. Over the last few decades, we have developed a general theoretical formulation for PCET that includes the quantum mechanical effects of the electrons and transferring protons, including hydrogen tunneling, as well as the reorganization of the environment and the donor-acceptor fluctuations. Analytical rate constants have been derived in various well-defined regimes. This Tutorial focuses on the vibro…

  PublisherDOI

• Triple excitations in nuclear–electronic orbital coupled cluster theory for multiple quantum protons

  The Journal of Chemical Physics · 2025-12-09 · 5 citations

  articleSenior author

  Within the nuclear-electronic orbital (NEO) framework, specified nuclei, typically protons, are treated quantum mechanically on the same level as the electrons. This framework allows for nuclear quantum effects, such as anharmonic zero-point energy, to be included in quantum chemical calculations in a computationally efficient manner. NEO coupled cluster (NEO-CC) methods provide a promising strategy for producing accurate ground-state properties of moderately sized molecular systems. Herein, the…

  PublisherDOI

• Light-Matter Entanglement in Real-Time Nuclear–Electronic Orbital Polariton Dynamics

  Journal of Chemical Theory and Computation · 2025-08-18 · 5 citations

  articleSenior authorCorresponding

  Molecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches for simulating molecular polaritons is important for understanding their origins and properties. Herein, we present a hierarchy of first-principles methods to simulate the real-time dynamics of molecular polaritons in the strong coupling regime. These methods are based on real-time time-dependent density functional theor…

  PublisherDOI

Awards & honors

• Willard Gibbs Medal Award (2021)
• Joseph O. Hirschfelder Prize in Theoretical Chemistry (2021)
• American Chemical Society Award in Theoretical Chemistry (20…
• Royal Society of Chemistry Bourke Award (2020)
• G. M. Kosolapoff Award (2019)

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