Solving the reaction mechanisms of oxidation reaction pathways. This includes using quantum chemical calculations, exploitation of machine learning approaches and kinetics modeling. We also conduct mass spectrometry measurements to study formation of oxygenated organic compounds. Aim is to connect obtained reaction mechanisms with rate coefficients for chemistry transport models to obtain deep understanding oxidized organic compounds formation in the Earth’s atmosphere.
Utilizing a novel instrumentation for gaining structural information of the oxidation reaction products directly from the reaction chamber. This includes development of mass selection techniques as well as measuring and analyzing matrix isolated vibrational spectrum. Aim is to develop a technique to obtaining exact molecular structures from oxidation reaction studies.
Modeling the chemical composition and stability of atmospheric clusters. Methods include configuration sampling, quantum chemistry and cluster dynamics. Aim is to solve mechanisms and compounds responsible of atmospheric aerosol particle formation.
Finding the molecular properties of oxidized organic compounds which best describe the SOA formation ability and deriving a parametrization, which can be used in climate models. Aim is to understand how changes in emissions of the precursor compounds will affect the climate.
Learn: computational tools, molecular properties at different environments
Research questions: Which dicarboxylic acids are stronger bases than ammonia in the gas-phase? Which kind of structure makes carboxylic acid a strong base?
Learn: cluster sampling, clustering mechanisms, particle formation
Research questions: What are the mechanisms of ion-mediated pathways of organic acid–sulfuric acid–ammonia cluster formation? What proton transfer mechanisms can happen in ion recombination? Are those reactions leading to the evaporation of neutral ammonia?
Learn: transition state theory, thermodynamic equilibrium
Research questions: How does hydration affect multifunctional ROO unimolecular reaction mechanisms and rates? How does relative importance of H-shift vs. ring-closure change in different relative humidities?
Learn: reaction mechanism, structure–activity relationship
Research questions: How fast are Criegee reactions with different functional groups? How does Criegee structure affect its reactivity?
Learn: accretion mechanism, autoxidation calculations
Research questions: Can Criegees participate bimolecular reactions with peroxy radicals? Can those accretion products further autoxidate?