Research Areas
My research aims to unravel the fundamental principles governing the function and properties of open-shell systems relevant to solar energy conversion and small molecule activation in natural and artificial systems, leveraging modern variants of wavefunction-based ab initio methods. Maintaining a strong link between experiment and theory, I combine quantum chemistry with spectroscopy to establish structure-spectroscopy-activity correlations.
Solar to Chemical Energy Conversion
Nature converts solar energy to chemical energy through the process of Photosynthesis. To understand the molecular principles behind this process, I develop large quantum chemical models of photosynthetic bio-molecules, describe their electronic structures, and correlate their geometry with their magnetic, spectroscopic, and redox properties. These functional principles will inspire the development of artificial photosynthetic devices.
Photosynthetic Water Oxidation
All oxygen on Earth is generated from the light-driven four-electron water oxidation catalyzed by the Oxygen Evolving Complex in Photosystem II. Its active site is a Mn4CaO5 cluster. I combine quantum chemistry with spectroscopy to identify and characterize possible catalytic intermediates of photosynthetic water oxidation.
Photosynthetic Pigment-Protein Complexes
In Photosynthesis, excitation energy is converted into electrochemical potential through charge separation in large aggregates of pigments. I use multireference wavefunction-based ab initio methods to describe the excited states of the pigment-protein complexes.
Electronic Structure and Spectroscopy of Transition Metal Complexes
To correlate spectroscopic parameters of transition metal-based compounds with their electronic and geometric structure, input from quantum chemical calculations is required. Challenging chemical problems motivate me to develop new computational protocols to expand the limits of computational chemistry.
Spin State Energetics
The calculation of energy gaps between different spin states of transition metal complexes is a major challenge for quantum chemistry. I investigate computational protocols involving modern variants of approximate wavefunction-based correlation methods for the reliable and efficient prediction of transition metal spin state energetics.
Magnetic Properties and Spectroscopy
Spin-density dependent properties are critical in the study of open-shell systems. I develop and establish robust computational protocols for the reliable prediction of spectroscopic and magnetic properties from first principles.
