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Author

Joseph A. Dickinson

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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

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