147 citations · 259 across the 3 of their papers we have counts for
3 papers
A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules
Lixue Cheng, Matthew Welborn, Anders S. Christensen +1
We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and…
Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes
Brett M. Savoie, Michael A. Webb, Thomas F. Miller
Solid polymer electrolytes (SPE) have the potential to increase both the energy density and stability of lithium-based batteries, but low Li-ion conductivity remains a barrier to t…
Flux-correlation approach to characterizing reaction pathways in quantum systems: A study of condensed-phase proton-coupled electron transfer
Nandini Ananth, Thomas F. Miller
We introduce a simple method for characterizing reactive pathways in quantum systems. Flux auto- correlation and cross-correlation functions are employed to develop a quantitative…