Binding Energies of Molecules Grafted onto Calcium Surfaces: A Periodic DFT Investigation Understanding the spectroscopic signatures of solid-electrolyte interphase (SEI) components is crucial for advancing calcium-based batteries, as the SEI composition directly impacts the performance. X...

Excited to share my latest #JPhysChemC paper from the #ECOBAT project! I assess how well computational methods predict #XPS data & reveal new insights into battery🔋charge/discharge mechanisms. Bridging theory & experiment in #battery research! See 👉 dx.doi.org/10.1021/acs....

#QM #VASP