Classical Trajectory Approaches to Excited-State Dynamics and Ultrafast Spectroscopy by Dr Nadja Doslic

09 Jan 2026 02.00 PM - 03.00 PM NTU Lecture Theatre 11 (NS2-04-15) Alumni, Current Students

Tan Chin Tuan Exchange Fellowship Lecture Hosted by Associate Professor Zhao Yang

Abstract

Recent advances in free-electron lasers and other ultrafast light sources enable detailed studies of light-induced molecular dynamics. Interpreting these experiments requires simulations of nonadiabatic processes that couple electronic and nuclear motion. Mixed quantum–classical approaches, such as trajectory surface hopping (TSH), provide a practical framework for simulating the excited-state dynamics of complex molecules. Case studies ranging from small polyatomics to amyloid fibrils demonstrate how TSH reveals mechanistic features of photoreactions and reproduces time-resolved spectroscopic observables. In particular, I will focus on the computation and interpretation of time-resolved X-ray photoelectron spectra. The aim of the talk is to provide both theoretical context and practical guidance for the successful application of TSH to study photoreactivity, making these methods more accessible to chemists and materials scientists.

Biography
Nadja Doslic
Tan Chin Tuan Engineering Fellow at NTU
Senior Research Fellow, Ruder Boskovic Institute
Adjunct Professor, University of Zagreb, Faculty of Science

Nađa Došlić is a senior research fellow at the Ruđer Bošković Institute and an adjunct professor at the University of Zagreb, Faculty of Science. Her research focuses on theoretical and computational chemistry, with an emphasis on excited-state dynamics, computational spectroscopy, and organic photochemistry. She develops methods to simulate nuclear motion in electronically excited molecules and to compute ultrafast optical and photoelectron spectroscopy signals. Her work enables the interpretation of ultrafast experiments, including those performed at free-electron lasers. She contributes to the wider spectroscopy community by developing and sharing computational tools and software.

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