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

  • 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

    • Potential energy surface interpolation for AIMD calculations
    • Extensions and wrappers for the Q-Chem program package
    • Bosonic helium density functional theory


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

Ralf Meyer, BSc MSc
PhD student
+43 (316) 873-8152

Samuel Fr├╝hwirth, BSc MSc
PhD student
+43 (316) 873-8152

Martin Schnedlitz, BSc MSc
PhD student
+43 (316) 873-8665

Christian Binder, BSc
Master student
+43 (316) 873-8152

Mario Poschner, BSc
Master student
+43 (316) 873-8152