Lehrstuhl für Theoretische Chemie

Detailed Investigation of the Mechanism of Rh-Diphosphite Supported Ionic Liquid Phase (SILP)-Catalyzed 1-Butene Hydroformylation in the Gas Phase via Combined Kinetic and Density Functional Theory (DFT) Modeling Studies (2017) Walter S, Spohr H, Franke R, Hieringer W, Wasserscheid P, Haumann M Journal article ZnO Nanoparticle Formation from the Molecular Precursor [MeZnOtBu](4) by Ozone Treatment in Ionic Liquids: in-situ Vibrational Spectroscopy in an Ultrahigh Vacuum Environment (2017) Bauer T, Voggenreiter M, Xu T, Wähler T, Agel F, Pohako-Esko K, Schulz P, et al. Journal article Fundamental theoretical and practical investigations of the polymorph formation of small amphiphilic molecules, their co-crystals and salts (2017) Martin T, Niemietz P, Greim D, Ectors P, Senker J, Zahn D, Breu J Journal article Elucidating water dynamics in MgCl2 hydrates from molecular dynamics simulation (2017) Huinink HP, Zahn D Journal article Investigations on the growth of bismuth oxido clusters and the nucleation to give metastable bismuth oxide modifications (2017) Weber M, Schlesinger M, Walther M, Zahn D, Schalley CA, Mehring M Journal article Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study (2017) Sansotta S, Zahn D Journal article Molecular Mechanisms of Solvent-Controlled Assembly of Phosphonate Monolayers on Oxide Surfaces (2017) Dietrich H, Zahn D Journal article Multi-scale simulations of apatite--collagen composites: from molecules to materials (2017) Zahn D Journal article, Review article Polymorphic phase transitions: Macroscopic theory and molecular simulation (2017) Anwar J, Zahn D Journal article Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP (2017) Pueyo Bellafont N, Vines F, Hieringer W, Illas F Journal article