Sharon Hammes-Schiffer

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Scientific Discovery & Drug Design (2)

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Nicholas J Boyer (1)Joseph A Dickinson (1)Mathew Chow (1)Eno Paenurk (1)

Papers (2)

May 26, 2026

Nicholas J Boyer +1May 26, 2026

Real-time nuclear-electronic orbital time-dependent density functional theory with a constrained traveling proton basis

Accurately simulating quantum proton dynamics just got easier: a new constrained traveling proton basis rigorously conserves energy and boosts computational efficiency in real-time nuclear-electronic orbital TDDFT.

Nicholas J Boyer, Sharon Hammes-Schiffer

Scientific Discovery & Drug Design

Mar 17, 2026

Joseph A Dickinson +3Mar 17, 2026

Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework

Quantum protons get a speed boost: NEO-ELMD slashes computational cost for simulating proton transfer, opening doors to simulating larger, more complex chemical systems.

Joseph A Dickinson, Mathew Chow, Eno Paenurk +1

Scientific Discovery & Drug Design

Sharon Hammes-Schiffer

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Sharon Hammes-Schiffer

Research focus

Frequent co-authors

Papers (2)