Talk by Andreas Erbs Hillers Bendtsen, Postdoc, Stanford Bio-X, USA

Talk by Andreas Erbs Hillers Bendtsen, Postdoc, Stanford Bio-X, USA

Simulating Light-Driven Processes in Molecules and Proteins using Quantum Chemistry

After absorbing light, chemical systems undergo a variety of photophysical and photochemical processes that alter their structure and properties. Light therefore provides a powerful means of controlling molecular function in applications ranging from energy conversion and imaging to optogenetics. While modern time-resolved spectroscopic techniques can probe these processes on ultrafast timescales, interpreting the resulting signals often requires detailed atomistic insight, which is often not available in such experiments .

Quantum chemical simulations can provide such insight by revealing the molecular mechanisms underlying experimental observations. However, these simulations are computationally demanding and often challenging to apply routinely, particularly for large and complex systems. In this talk, I will present recent work on simulating the photochemistry of molecules and proteins, highlighting the synergy between atomistic simulations and time-resolved experiments. I will also discuss our recent efforts and my future plans to accelerate the underlying electronic structure calculations, enabling more efficient and accurate simulations of light-driven processes.