Physics-inspired structural representations for molecules and materials
The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …
predict or elucidate the relationship between the atomic-scale structure of matter and its …
Li10GeP2S12‐Type Superionic Conductors: Synthesis, Structure, and Ionic Transportation
Ever since the first report on Li10GeP2S12 (LGPS) in 2011, its unique structure and
exceptionally high lithium conductivity (> 1× 10− 2 S cm− 1) have attracted extensive …
exceptionally high lithium conductivity (> 1× 10− 2 S cm− 1) have attracted extensive …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
Unsupervised machine learning in atomistic simulations, between predictions and understanding
M Ceriotti - The Journal of chemical physics, 2019 - pubs.aip.org
Automated analyses of the outcome of a simulation have been an important part of atomistic
modeling since the early days, addressing the need of linking the behavior of individual …
modeling since the early days, addressing the need of linking the behavior of individual …
Renewing Fundamental Understanding of Ionic Transport in Inorganic Crystalline Solid‐State Electrolytes from the Perspective of Lattice Dynamics
T Song, Y Lin, D Wang, Q Chen… - Advanced Energy …, 2024 - Wiley Online Library
Lattice dynamics has been widely employed to study various properties of crystalline
materials, by revealing the atomic vibration rules with phonon dispersion curves. Modulating …
materials, by revealing the atomic vibration rules with phonon dispersion curves. Modulating …
High-throughput computational screening for solid-state Li-ion conductors
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-state …
conductors, with the goal of finding new candidate materials for application as solid-state …
Phase behavior in rhombohedral NaSiCON electrolytes and electrodes
The replacement of the presently used liquid electrolytes by a nonflammable solid
electrolytes is an important avenue to create safer batteries. The natrium superionic …
electrolytes is an important avenue to create safer batteries. The natrium superionic …
Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors
Solid-state electrolyte materials with superior lithium ionic conductivities are vital to the next-
generation Li-ion batteries. Molecular dynamics could provide atomic scale information to …
generation Li-ion batteries. Molecular dynamics could provide atomic scale information to …
Workflow engineering in materials design within the battery 2030+ project
J Schaarschmidt, J Yuan, T Strunk… - Advanced Energy …, 2022 - Wiley Online Library
In recent years, modeling and simulation of materials have become indispensable to
complement experiments in materials design. High‐throughput simulations increasingly aid …
complement experiments in materials design. High‐throughput simulations increasingly aid …
Evidence for a Solid-Electrolyte Inductive Effect in the Superionic Conductor Li10Ge1–xSnxP2S12
Strategies to enhance ionic conductivities in solid electrolytes typically focus on the effects of
modifying their crystal structures or of tuning mobile-ion stoichiometries. A less-explored …
modifying their crystal structures or of tuning mobile-ion stoichiometries. A less-explored …