312 citations · 595 across the 8 of their papers we have counts for
3 papers · 1 filter
The solid-state Li-ion conductor LiTaO: A combined computational and experimental study
Leonid Kahle, Xi Cheng, Tobias Binninger +8
We study the oxo-hexametallate LiTaO with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of 0.29 eV a…
High-throughput computational screening for solid-state Li-ion conductors
Leonid Kahle, Aris Marcolongo, Nicola Marzari
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-s…
Unsupervised landmark analysis for jump detection in molecular dynamics simulations
Leonid Kahle, Albert Musaelian, Nicola Marzari +1
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of t…