4 papers
Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
Ethan A. Vo, Hung T. Vuong, Zachary K. Goldsmith +7
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reac…
Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
Sohang Kundu, Diana Chamaki, Hong-Zhou Ye +2
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure…
Comment on "Unified framework for open quantum dynamics with memory"
Nancy Makri, Sohang Kundu, Zhenning Cai +1
A recent article by Ivander, Lindoy and Lee [Nature Communications 15, 8087 (2024)] claims to discover the relationship between the generalized quantum master equation (GQME) and t…
Diabatic states of charge transfer with constrained charge equilibration
Sohang Kundu, Hong-Zhou Ye, Timothy C. Berkelbach
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabati…