activity
20192025
most citedRelative importance of nonlinear electron-phonon coupling and vertex corrections in the Holstein model

37 citations · 58 across the 4 of their papers we have counts for

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physics.chem-ph2025

Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics

Rae A. Corrigan Grove, Kevin G. Kleiner, Joshua Finkelstein +5

We present a series of simulations of the oxygen reduction reaction (ORR) using a novel framework for atomistic simulations of surface catalysis under electrochemical bias. The fra…

physics.chem-ph2019

Modeling solid-liquid interface reactions with next generation extended Lagrangian quantum-based molecular dynamics

Kevin G. Kleiner, Aparna Nair-Kanneganti, Christian F. A. Negre +2

We demonstrate the applicability of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) to model electron transfer reactions occurring on solid-liquid i…