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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Eno Paenurk

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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

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