4 citations · 5 across the 11 of their papers we have counts for
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Nuclear-electronic orbital second-order coupled cluster for excited states
Jonathan H. Fetherolf, Fabijan Pavošević, Sharon Hammes-Schiffer
Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation…
Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics
Millan F. Welman, Tao E. Li, Sharon Hammes-Schiffer
Molecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches fo…
Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction
Rachel J. Stein, Christopher L. Malbon, Sharon Hammes-Schiffer
Hydrogen tunneling is an important process that impacts reaction rates and molecular spectra. Describing and understanding this process requires a quantum mechanical treatment of t…
Simulation of Vibronic Strong Coupling and Cavity-Modified Hydrogen Tunneling Dynamics
Scott M. Garner, Xiaosong Li, Sharon Hammes-Schiffer
Polaritons have gained significant attention for the tantalizing possibility of modifying chemical properties and dynamics by coupling molecules to resonant cavity modes to create…
Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
Christopher L. Malbon, Sharon Hammes-Schiffer
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalent…