Thema der Dissertation:
Simulating Many-Atom Systems
Simulating Many-Atom Systems
Abstract: In this work, molecular simulation methods have been developed and applied to investigate the time evolution of many-atom systems under diverse thermodynamic conditions, with emphasis on rare events such as chemical reactions. By integrating computational and data science approaches, it introduces automated tools that construct reaction networks and provide realistic, comprehensive descriptions beyond the reach of traditional methods.
Applications range from simple unimolecular reactions, such as formaldehyde isomerization, to more complex bimolecular processes like glycolaldehyde synthesis. Automated reaction network construction revealed new pathways and temperature dependencies that are challenging to capture with conventional approaches. To address mechanistic details, a trajectory-based molecular dynamics framework was developed, enabling bond-breaking and bond-forming processes to be analyzed without relying on high-dimensional potential energy surfaces.
Further contributions include improved methods for estimating molecular lifetimes, molecular dynamics-based approaches to infrared spectroscopy that naturally account for anharmonic effects, and a novel partial-pressure barostat for simulating multicomponent systems. Collectively, these methods enhance the predictive power, mechanistic insight, and experimental relevance of molecular simulations, advancing computational chemistry and many-body modeling.
Applications range from simple unimolecular reactions, such as formaldehyde isomerization, to more complex bimolecular processes like glycolaldehyde synthesis. Automated reaction network construction revealed new pathways and temperature dependencies that are challenging to capture with conventional approaches. To address mechanistic details, a trajectory-based molecular dynamics framework was developed, enabling bond-breaking and bond-forming processes to be analyzed without relying on high-dimensional potential energy surfaces.
Further contributions include improved methods for estimating molecular lifetimes, molecular dynamics-based approaches to infrared spectroscopy that naturally account for anharmonic effects, and a novel partial-pressure barostat for simulating multicomponent systems. Collectively, these methods enhance the predictive power, mechanistic insight, and experimental relevance of molecular simulations, advancing computational chemistry and many-body modeling.
Zeit & Ort
24.02.2026 | 14:00
Hörsaal A (1.3.14)
(Fachbereich Physik, Arnimallee 14, 14195 Berlin)