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Sharon Hammes-Schiffer

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Open access Oct 2026

Nuclear–Electronic Orbital Theory: Exploring Nuclear Quantum Effects in Chemistry, Biology, and Materials

Nuclear quantum effects play a critical role throughout chemistry, biology, and materials science. This Perspective presents the nuclear–electronic orbital (NEO) framework as a viable approach for incorporating nuclear quantum effects into calculations of relatively large, complex systems. The NEO approach treats spe...

Sharon Hammes-Schiffer · 0 citations
Open access Oct 2026

Nuclear–Electronic Orbital Coupled Cluster Theory with the Nuclear Hartree Product Representation for Multiple Quantum Nuclei and Application to Geometric Isotope Effects

Nuclear–electronic orbital (NEO) methods treat specified nuclei, typically protons, quantum mechanically on the same level as electrons within quantum chemical calculations. This approach allows the computationally efficient inclusion of nuclear quantum effects such as nuclear delocalization, anharmonic zero-point en...

Rowan J. Goudy, Sharon Hammes-Schiffer · 0 citations
Open access Sep 2026

Facet Modulation of Interfacial Water Structure Tunes Electrocatalytic Hydrogen Reaction Kinetics

Interfacial water structure is theoretically envisioned as the master regulator of electrocatalytic reaction kinetics, but the direct experimental validation of this role has remained a formidable challenge. Probing kinetic isotope effects (KIEs) is paramount to deciphering the elusive proton-coupled electron transfe...

V. Briega-Martos, Wen-Qi Li, Logan E. Smith et al. · 0 citations
Preprint Sep 2026

Diabatic Seam Space Sampling for Hydrogen Tunneling Systems with Nuclear-Electronic Orbital Theory

Hydrogen tunneling is central to many chemical and biological processes. Herein, we introduce the vibronic-SHAKE (V-SHAKE) approach to comprehensively sample energy-conserving molecular configurations enabling hydrogen tunneling. A constrained form of nuclear-electronic orbital multistate density functional theory (NEO...

Joseph A. Dickinson, Eno Paenurk, Sharon Hammes-Schiffer · 0 citations
Open access Aug 2026

Nuclear–Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime

Hydrogen transfer is a critical component of many chemical and biological processes. The ratio of rate constants for hydrogen and deuterium transfer defines the H/D kinetic isotope effect (KIE), which is a powerful tool for elucidating hydrogen transfer mechanisms. Interpretation of experimental H/D KIEs relies on accu...

Eno Paenurk, Jang-Kul Yoo, Sharon Hammes-Schiffer · 1 citation
Open access Aug 2026

Comparative Simulations of Conformational Flexibility during Radical Transport in Ribonucleotide Reductase

Molecular dynamics simulations use molecular dynamics simulations to investigate the differences in hydrogen-bonding interactions and conformational motions between the preturnover and midturnover states and provide insights into the critical role of conformational motions and flexibility in regulating PCET reactions a...

Matthew Tremblay, Sharon Hammes-Schiffer · 0 citations
Open access Aug 2026

First Hydration Shell Integrity: Key to Protein Stability

A molecular model guided by the application of chiral-selective vibrational sum frequency generation spectroscopy to a solvated protein concludes that protein stability directly correlates with first hydration shell integrity.

Zhi-Jie Wang, Matthew Tremblay, Nicholas Hatzis-Schoch et al. · 0 citations

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