Case studies

Case Study

Charged adsorbates on graphene

Case Study

Combining embedded mean-field theory with linear-scaling density-functional theory

Case Study

Calculating optical absorption spectra of molecular crystals: the polymorphs of ROY

Case Study

Understanding and mitigating degradation mechanisms of Li-ion batteries

Case Study

Protein-Ligand Free Energies of Binding from Full-Protein DFT Calculations