PaperElectric-field-gradient calculations using the projector augmented wave methodHelena M. Petrilli, Peter E. BlöchlPhysical Review B - CMMP
PaperCrystal orbital hamilton populations (COHP). Energy-resolved visualization of chemical bonding in solids based on density-functional calculationsRichard Dronskowski, Peter E. BlöchlJournal of Physical Chemistry
PaperFirst-principles molecular dynamics study of small molecules in zeolitesKarlheinz Schwarz, Ernst Nusterer, et al.Catalysis Today
