PaperFirst-principles investigation of enantioselective catalysis: Asymmetric allylic amination with Pd complexes bearing P,N-ligandsPeter E. Blöchl, Antonio TogniOrganometallics
PaperFirst-principles calculations of self-diffusion constants in siliconPeter E. Blöchl, Enrico Smargiassi, et al.Physical Review Letters
PaperElectric-field-gradient calculations using the projector augmented wave methodHelena M. Petrilli, Peter E. BlöchlPhysical Review B - CMMP
PaperFirst-principles molecular dynamics study of small molecules in zeolitesKarlheinz Schwarz, Ernst Nusterer, et al.Catalysis Today
