The Hauser Group

Welcome to the group!

  Open Positions

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
Maintained by Andreas Hauser | Last updated Oct 2022 | Impressum