Speaker: Tommaso Giovannini
Title: A QM/MM Approach to Raman and Raman Optical Activity of Aqueous Solutions
Abstract: We extend the fully polarizable QM/MM/PCM model based on fluctuating charges (FQ) (QM/FQ/PCM) to analytical third derivatives with respect to electric/magnetic field and nuclear coordinates, which are used to calculate Raman and Raman Optical Activity (ROA) spectra. In this model, the solvent molecules are explicitly described in terms of the FQs, i.e point charges that can vary in agreement with the Electronegativity Equalization Principle (EEP). A third layer can also be considered and described by means of the Polarizable Continuum Model (PCM).
For some particular examples it will be shown how our mixed explicit-implicit strategy substantially improves the agreement between calculations and spectroscopic measurements compared to continuum solvation approaches.
Speaker: Ken Schäfer
Title: Simulating the Self-Assembly of charged surfactants
Abstract: Micellisation of Sodium Dodecyl Sulfate (SDS) is being simulated by employing a hybrid particle-field approach. This surfactant can either form spherical/ellipsoid or polymer-like micelles depending on monomer concentration and salt additives. In this work we investigate the underlying mechanisms and compare simulated results to experiments.
The Hylleraas seminars alternate between Oslo (room V205) and Tromsø (room C302), and are broadcasted by video conference to the other place. It is possible to follow the seminars externally upon request.