Lehrstuhl für Theoretische Chemie

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 On-Surface Synthesis and Characterization of Honeycombene Oligophenylene Macrocycles (2017) Chen M, Shang J, Wang Y, Wu K, Kuttner J, Hilt G, Hieringer W, Gottfried JM Journal article On-surface synthesis of heptacene and its interaction with a metal surface (2017) Zugermeier M, Gruber M, Schmid M, Klein BP, Ruppenthal L, Mueller P, Einholz R, et al. Journal article Accurate Intermolecular Potential for the C-60 Dimer: The Performance of Different Levels of Quantum Theory (2017) Sharapa D, Margraf JT, Heßelmann A, Clark T Journal article Molecular Dynamics Simulation of Phosphonic Acid–Aluminum Oxide self-organization and their evolution into ordered monolayers (2017) Dietrich H, Schmaltz T, Halik M, Zahn D Journal article, Report Catalytically Triggered Energy Release from Strained Organic Molecules: The Surface Chemistry of Quadricyclane and Norbornadiene on Pt(111) (2017) Bauer U, Mohr S, Döpper T, Bachmann P, Späth F, Düll F, Schwarz M, et al. Journal article, Original article