Theory and Modeling


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

Institut of Experimental Physics
Graz University of Technology
Petersgasse 16
8010 Graz

Group Leader
Andreas W.  HAUSER,
Assoc.Prof. Mag. DI Dr.phil. Dr.techn.

Tel.: +43 (0) 316 / 873 - 8157


External Homepage
Group News
Open Positions
We are hiring:
2 PhD & 4 MSc positions,
starting in Summer 2023!

Group Members

Assoc.Prof. Andreas Hauser
Group Leader
ORCIDGoogle Scholar
+43 (316) 873-8157

Picture of Johannes
Johannes Krondorfer, BSc MSc
Scientific Coworker
+43 (316) 873-8665

Christian Binder, BSc MSc
Scientific Coworker
+43 (316) 873-8152

Picture of Manuel
Manuel Weichselbaum, BSc
Master student
+43 (316) 873-8152