Wilhelm Ostwald Institute for
Physical and Theoretical Chemistry
University of Leipzig

» Detailed description


Overview:

Understanding liquids and solvents
• Pure liquids & mixtures
• Ionic liquids
• Associated liquids, molecular liquids & water
• Neoteric solvents (water, supercritical liquids, ionic liquids) and green chemistry
• Solvent effects, salt effects, reactions in liquids



Intermolecular forces and processes in condensed phase
• Hybrid materials
• Hydrogen bonds & Hydrophobic hydration
• Interfaces, crystallization and surfaces
• Cooperative effects



Quantum chemical analysis of interesting molecules
• Novel compounds: A C_2v symmetrical Barbaralane
• Catalysis: activation of small molecules (N₂, CO₂, CH₄)
• Microsolvation, Clusters, Supramolecular chemistry
• Solvatation of small Biomolecules



Methodological Developments
• Simulations with explicit relativistic description
• Validation of density functional theory (DFT)
• Local properties and cluster method
• Validation of simulation protocols, force fields and melting processes
• Quantum Cluster Equilibrium
• Thermodynamic properties for condensed phase systems