Predicting ion diffusion from the shape of potential energy landscapes, Materials Chemistry, ChemRxiv

We present an efficient method to compute diffusion coefficients of multi-particle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion in crystalline inorganic solids, predicting Li-ion diffusion coefficients within one order of magnitude of molecular dynamics simulations at the same level of theory while being several orders of magnitude faster. The speed and transferability of our workflow make it well suited for extensive and efficient screening studies of crystalline solid-state ion conductor candidates and promise to serve as a platform for diffusion prediction even up to density functional level of theory.

Unified quantum theory of electrochemical kinetics by coupled ion–electron transfer - Faraday Discussions (RSC Publishing) DOI:10.1039/D3FD00108C

Energy landscapes of perfect and defective solids: from structure

Qianxiang Ai (@QaiAlex) / X

York Lab

OpenKIM · SNAP ZuoChenLi 2019 Li MO_732106099012_000 MO_732106099012 · Interatomic Potentials and Force Fields

Energies, Free Full-Text

FRET-based dynamic structural biology: Challenges, perspectives and an appeal for open-science practices

PDF) Ion mobility in crystalline battery materials

3 Measurement and Control of Molecular Quantum Systems Advancing Chemistry and Quantum Information Science: An Assessment of Research Opportunities at the Interface of Chemistry and Quantum Information Science in the United

PDF) Manufacturing free-standing porous layers with dynamic

Qianxiang Ai (@QaiAlex) / X

OpenKIM · SNAP ZuoChenLi 2019 Ge MO_183216355174_000