Self-diffusion coefficients, D*, are routinely estimated from molecular dynamics simulations
by fitting a linear model to the observed mean squared displacements (MSDs) of mobile …

Lithium-rich oxide cathodes lose energy density during cycling due to atomic disordering
and nanoscale structural rearrangements, which are both challenging to characterize. Here …

The diffusion in ZSM-5 zeolite of methanol and of two series of promoters of the methanol to
dimethyl ether reaction (linear methyl esters, benzaldehyde, 4-n-alkyl benzaldehydes) has …

We introduce LiFlow, a generative framework to accelerate molecular dynamics (MD)
simulations for crystalline materials that formulates the task as conditional generation of …

Recent work has suggested that nanoconfined water may exhibit superionic proton transport
at lower temperatures and pressures than bulk water. Using first-principles-level simulations …

Lithium phosphides are an emerging class of Li+ ion conductors for solid state battery
applications. Despite potentially favorable characteristics as a solid electrolyte …