3 papers
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.app-ph2020
Simple all-optical method for in situ detection of ultralow amounts of ammonia
Yuanchao Liu, Tristan Asset, Yechuan Chen +5
As a key precursor for nitrogenous compounds and fertilizer, ammonia affects our lives in numerous ways. Rapid and sensitive detection of ammonia is essential, both in environmenta…
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…