Sharon Hammes-Schiffer

Sterling Professor of Chemistry

Yale University

United States

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About

Sharon Hammes-Schiffer is a Sterling Professor of Chemistry at Yale University, USA. Her research focuses on the theoretical aspects of chemistry, particularly in areas such as hydrogen tunneling dynamics, proton-coupled electron transfer, and light-matter entanglement. She has published numerous articles exploring topics including nonadiabatic dynamics and efficient computational methods in chemical systems.

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UNITED STATES

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Sharon Hammes-Schiffer

Research Interests

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Articles (20)

Iridium Polypyridyl Carboxylates as Excited-State PCET Catalysts for the Functionalization of Unactivated C–H Bonds

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

Simulation of vibronic strong coupling and cavity-modified hydrogen tunneling dynamics

Reliable pKa Prediction through Efficient Incorporation of Anharmonicity within the Nuclear–Electronic Orbital Framework

Tutorial on computing nonadiabatic proton-coupled electron transfer rate constants

Computing Hydrogen Tunneling Splittings with Nuclear−Electronic Orbital Multireference Configuration Interaction

Theoretical Insight into Proton-Coupled Energy Transfer in an Anthracene-Phenol-Pyridine Triad

Simulating Magnetic Field-Driven Real-Time Quantum Dynamics Using London Nuclear–Electronic Orbital Approach

Nuclear−Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets

Explaining Kinetic Isotope Effects in Proton-Coupled Electron Transfer Reactions

Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H<sub>2</sub> Photodissociation

Characterizing Interfaces by Voronoi Tessellation

Computational Insights into the Mechanism of Nitric Oxide Generation from S-Nitrosoglutathione Catalyzed by a Copper Metal-Organic Framework

Concerted Proton-Coupled Electron Transfer to a Graphite Adsorbed Metalloporphyrin Occurs by Band to Bond Electron Redistribution

Density Matrix-Based Features as Descriptors for Oxygen Reduction and Evolution Catalysts

Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy

Detecting Interplay of Chirality, Water, and Interfaces for Elucidating Biological Functions

Direct Proton-Coupled Electron Transfer between Interfacial Tyrosines in Ribonucleotide Reductase

Electronic Born-Oppenheimer approximation in nuclear-electronic orbital dynamics

Erratum: Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy (J. Phys. Chem. B (2023) 127:11 (2418−2429) DOI: 10.1021/acs.jpcb.3c00217)

Collaborators (6)

Robert Knowles

Tao Li

Elsa Yan

Yogesh Surendranath

Clorice Reinhardt

Gregory D. Scholes

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