4 citations · 5 across the 11 of their papers we have counts for
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Diabatic Seam Space Sampling for Hydrogen Tunneling Systems with Nuclear-Electronic Orbital Theory
Joseph A. Dickinson, Eno Paenurk, Sharon Hammes-Schiffer
Hydrogen tunneling is central to many chemical and biological processes. Herein, we introduce the vibronic-SHAKE (V-SHAKE) approach to comprehensively sample energy-conserving mole…
Real-time nuclear-electronic orbital time-dependent density functional theory with a constrained traveling proton basis
Nicholas J. Boyer, Sharon Hammes-Schiffer
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical s…
Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework
Joseph A. Dickinson, Mathew Chow, Eno Paenurk +1
Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point…
Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory
Logan E. Smith, Paolo Settembri, Alessio Cucciari +3
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requi…
Initialization with a Fock State Cavity Mode in Real-Time Nuclear--Electronic Orbital Polariton Dynamics
Millan F. Welman, Sharon Hammes-Schiffer
Molecular polaritons have drawn great interest in recent years as a possible avenue for providing optical control over chemical dynamics. A central challenge in the field is to ide…
Nuclear-Electronic Quantum Dynamics in a Plasmonic Nanocavity
Jonathan H. Fetherolf, Tim Duong, Tao E. Li +1
Plasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challeng…