Intramolecular 6-electron photo-redox reactions

Growth Mechanism of Small Endohedral Metallofullerenes

Zeolite-catalyzed hydrolysis: DFT/DFTB calculations

Intersystem crossing through spin-orbit coupling in Os(II) complexes

ReaxFF molecular dynamics simulations on lithium sulfur batteries

Insights into the components of MAO mixtures

ReaxFF: Teflon coating reduces Li-S battery electrolyte decomposition

Catalytic oxygenation by Ruthenium Polyoxometalates

Uranyl nanocapsules: structure & stability

Multi-scale Modeling of Chemistry in Water