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The Hauser group is yet a small but hopefully fast growing theory group of Molecular Physics and Quantum Chemistry enthusiasts embedded in an interesting environment of experimentalists: We are part of the Institute of Experimental Physics at the Graz University of Technology, a rather unconventional but advantageous setup, which led to a whole series of joint experimental and theoretical publications in the field of metallic cluster physics and molecular spectroscopy.
We are always on the lookout for new Master and PhD-students with a background in physics, chemistry, or informatics. Please have a look at group news and open positions.
A brief overview of current topics and topics of the past is given below. Details of our research can be found here. For a list of publications please click here. Our public coding projects are hosted on our GitHub group webpage.
Research topics
- First principles studies in surface chemistry, catalysis and cluster physics
- Gas adsorption
- Thermochemistry, Reaction Dynamics
- Cluster properties modeling
- Surface Diffusion processes
- Rayleigh breakup
- Metallic nanowires and core-shell-systems
- Alkane dehydrogenation via Pt and Pt-alloy nanoparticles
- C-H bond activation
- Descriptors for catalytic activity and selectivity
- New materials for molecular sieving, gas storage and separation
- Nanoporous graphene sheets
- Hydrogen, carbon dioxide and methane sequestration
- Separation of bosonic from fermionic helium
- Membrane-based chiral separation
- Quantum chemical studies of weakly interacting systems such as
- Helium Nanodroplets
- High spin alkali metal clusters
- Electronic structure of small metal clusters
- Excited states
- Shell models
- Theoretical molecular spectroscopy
- Spin-orbit and non-adiabatic coupling in molecules
- Jahn-Teller effect
- Method development
- Machine learning in computational chemistry
- Geometry optimization and transition state methods
- Orbital-free density functional theory
- Potential energy surface interpolation for AIMD calculations
- Extensions and wrappers for the Q-Chem program package
- Bosonic helium density functional theory
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