7 citations · 9 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…
Efficient Long-Range Machine Learning Force Fields for Liquid and Materials Properties
John L. Weber, Rishabh D. Guha, Garvit Agarwal +10
Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able…
Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite
Alexandr Fonari, Garvit Agarwal, Subodh C. Tiwari +3
Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training…
On the Impact and Utility of Single-Exomoon Modeling for Multi-Moon Systems
Alex Teachey, Garvit Agarwal
The search for exomoons in time-domain photometric data has to-date generally consisted of fitting transit models that are comprised of a planet hosting a single moon. This simple…