2 citations · 3 across the 5 of their papers we have counts for
5 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…
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…
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…
Reaction Rate Theory for Electric Field Catalysis in Solution
Sohang Kundu, Timothy C. Berkelbach
The application of an external, oriented electric field has emerged as an attractive technique for manipulating chemical reactions. Because most applications occur in solution, a t…