Schrodinger (United States)

Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry

For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs and the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the thermodynamic limit by correcting results obtained...

Prediction of GlassTransition Temperatures for OrganicElectronic Materials

Abstract The glass transition temperature (Tg) is a critical descriptor governing the morphological stability, emitter orientation, and interfacial integrity of amorphous thin films in organic electronics. However, experimental Tg measurements suffer from high resource costs and...