Lehrstuhl für Theoretische Chemie

Toward a comprehensive treatment of temperature in electronic structure calculations: Non-zero-temperature Hartree-Fock and exact-exchange Kohn-Sham methods (2014) Schulz H, Görling A Book chapter / Article in edited volumes Fluctuations in surface pH of maturing rat incisor enamel are a result of cycles of H(+)-secretion by ameloblasts and variations in enamel buffer characteristics (2014) Damkier HH, Josephsen K, Takano Y, Zahn D, Fejerskov O, Frische S Journal article A profound analysis of Rb2[PH] and Cs2[PH] and the role of [PH]2$-$ ions during temperature-induced solid--solid phase transitions (2014) Somer M, Schnering HGV, Hochrein O, Zahn D Journal article Synthesis and Characterization of Gelatin-Based Magnetic Hydrogels (2014) Helminger M, Wu B, Kollmann T, Benke D, Schwahn D, Pipich V, Faivre D, et al. Journal article Molecular Simulation of Ag Nanoparticle Nucleation from Solution: Redox-Reactions Direct the Evolution of Shape and Structure (2014) Milek T, Zahn D Journal article Nucleation Mechanisms of a Polymorphic Molecular Crystal: Solvent-Dependent Structural Evolution of Benzamide Aggregates (2014) Ectors P, Duchstein P, Zahn D Journal article Shearing in a biomimetic apatite-protein composite: Molecular dynamics of slip zone formation, plastic flow and backcreep mechanisms (2014) Zahn D, Bitzek E Journal article, Original article Integrating metalloporphycenes into p-type NiO-based dye-sensitized solar cells (2014) Feihl S, Costa RD, Brenner W, Margraf J, Casillas Pacheco R, Langmar O, Browa A, et al. Journal article HCN exchange on [Cu(HCN)(4)](+): a quantum chemical investigation (2014) Alzoubi B, Weber I, Walther M, van Eikema Hommes N, Puchta R, van Eldik R Journal article Hydrogen storage on metal oxide model clusters using density-functional methods and reliable van der Waals corrections (2014) Görling A, Bleiziffer P, Vines Solana F, Hieringer W, Gebhardt J Journal article, Original article