PaperFirst-principles molecular dynamics study of small molecules in zeolitesKarlheinz Schwarz, Ernst Nusterer, et al.Catalysis Today
PaperImproved tetrahedron method for Brillouin-zone integrationsPeter E. Blöchl, O. Jepsen, et al.Physical Review B
PaperFirst-principles molecular dynamics study of small molecules in zeolitesKarlheinz Schwarz, Ernst Nusterer, et al.Catalysis Today
PaperFirst-principles calculations of diffusion coefficients: Hydrogen in siliconPeter E. Blöchl, C.G. Van De Walle, et al.Physical Review Letters
