We develop and apply forefront methods at the interface of chemistry, biology, physics, and materials science with the goal to obtain exciting novel insight into structure and dynamics of chemical compounds. Especially methods derived from quantum mechanics have been of interest. Applications have concerned a broad range of research questions encompassing both gas phase and condensed phase systems.
Catalysis and Functional Systems
Catalysis and Functional Systems:
Our focus is on developing efficient catalysts and unraveling the mechanisms and reaction networks behind important processes such as (photo-/electrochemical) water splitting. We aim to improve computational approaches for the study of functional systems and employ advanced simulation methods to gain unprecedented insights into functional systems and design new systems in an informed way.
Excited states
Our focus is on investigating the role of excited electronic states and nonadiabatic processes in e.g. light-to-energy conversion. We have been interested in an efficient modelling of these phenomena, particularly in the condensed phase. Additionally, we have been working on enhancing the delta self-consistent field (ΔSCF) method to study excited states.
Excited States
Spectroscopy
Spectroscopy
Our research delves into the calculation and analysis of electronic and vibrational spectra using various static and dynamics methods. We are particularly focused on modelling spectra for condensed phase systems and developing efficient approaches for a range of spectroscopic signatures, also for chiral compounds.
Machine learning / Advancing electronic structure
Revolutionizing chemistry with machine learning/highly accurate electronic structure: From predicting molecular properties to enhancing dynamic behaviours, our research pioneers machine learning approaches, non-black-box feature engineering, and innovative algorithms, all while developing advanced tools for real-world chemistry challenges.
