The Hauser group is yet a small, but hopefully fast growing theory group of Molecular Physics and Computational 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 publications in the field of metallic cluster physics and molecular spectroscopy with the experimental groups at our instute.
A brief overview of our current research and topics of the past is given below. For more details on our research and a list of publications please have a look at our Group Homepage.
- First principles studies in surface chemistry and cluster physics
- Gas adsorption
- Thermochemistry, Reaction dynamics
- Theoretical molecular spectroscopy
- Vibrationally induced molecular magnetism
- Spin-orbit and non-adiabatic coupling in molecules
- Jahn-Teller effect theory
- 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
- Vibrationally induced magnetism
- Method development
- Potential energy surface interpolation for AIMD calculations
- Orbital-free density functional theory
- Extensions and wrappers for the Q-Chem program package
- Machine learning in computational chemistry
- Bosonic helium density functional theory
