Prof. Dr Dirk Reith

Computational Science and Engineering Managing Director of the TREE Institute

Field of research

Modeling and Simulation in chemistry and materials science (e.g. polymers, lubricants), model parameter optimization - research subgroups Computational Chemistry and Lattice-Boltzmann-Methods

public profiles: [Research Gate]  [ORCID]  [publons]  [LinkedIn]


Official functions:

  • Scientific Director, Institute for Technology, Resource- and Energy-efficient Engineering (TREE) at H-BRS
  • Chairman of the "Problem-based learning" section, Centre for Teaching Development and Innovation (ZIEL)
  • Member, Institute of Visual Computing (IVC)
  • Faculty Advisor, BRS Motorsport Team (Formula Student) at H-BRS


Hochschule Bonn-Rhein-Sieg
dirk.reith [at]

Sankt Augustin

Grantham-Alle 20
Sankt Augustin
B 223


Fields of Expertise: 

  • Polymers and Ionic Liquids
  • Force Field optimization of molecular models via semi-automatic workflow tools
  • Algorithms: Iterative Boltzmann-Inversion (IBI), Reversed Non-Equilibrium Molecular Dynamics (RNEMD)
  • Software-Products:  Wolf2Pack, GROW und ESPResSo++


  • MB Master  - Classical Mechanics (Theoretical Physics 1)
  • MB Master  - Technical Mechanics 4 (Advanced Dynamics)
  • MB Bachelor E3 - Technical Mechanics 3 (Dynamics)
  • MB Bachelor A4P und NI D4 - Modeling and Simulation for Engineers 1
  • MB Bachelor A6P - Modeling and Simulation for Engineers 2
  • Bachelor ET/MB E4/6 WF EN - Sustainable Race Car Design Aspects
  • Bachelor P3/4/6 Projekts, z.B. Energy Storage Competition, Self-made Hexacopter Construction



Complete List:

Google Scholar   or   ResearchGate

Representative Selection:

D. Wilde, A. Krämer, K. Küllmer, H. Foysi, D. Reith: "Multistep lattice Boltzmann methods: Theory and applications" International Journal for Numerical Methods in Fluids 90(3), 156-169 (2019). DOI: 10.1002/fld.4716

K.N. Kirschner, W. Heiden, D. Reith: "Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First-and Second-Order Saddle Points, and Torsion-Coupled Surfaces" ACS Omega 3 (1), 419-432 (2018). DOI: acsomega.7b01367

C. Schmahl, W. Hildebrandt, D. Reith: "Efficiency Improvements of Electrical and Conventional Vehicles" MTZ worldwide 79(4), 38-43, Springer (2018). DOI: 10.1007/s38313-018-0004-x

D. Reith, T. Haedecke, E. Schulz, L. Langel, L. Gemein, I. Groß: „The BRSU Race Academy: A tutored peer-teaching learning approach“, ICL Conference Proceedings, 166-174, Springer (2016). DOI: 10.1007/978-3-319-50340-0_13

M. Hülsmann, K. N. Kirschner, A. Krämer, D. D. Heinrich, O. Krämer-Fuhrmann, D. Reith: „Optimizing Molecular Models Through Force Field Parameterization via the Effcient Combination of Modular Program Packages“, in “Foundations of Molecular Modeling and Simulation”, 53-77, Springer (2016). DOI: 10.1007/978-981-10-1128-3_4

J. Halverson, T. Brandes, O. Lenz, A. Arnold, S. Bevc, K. Kremer, T. Stühn, and D. Reith,  "ESPResSo++: A modern multiscale simulation package for soft matter systems," Comp. Phys. Comm. 184, 1129–1149 (2013). DOI: 10.1016/j.cpc.2012.12.004

A.A. Tietze, F. Bordusa, R. Giernoth, D. Imhof, T. Lenzer, A. Maaß, C. Mrestani-Klaus, I. Neundorf, K. Oum, D. Reith, A. Stark, "On the nature of interactions between ionic liquids and small amino acid-based biomolecules", Chem. Phys. Chem. 14, 4044-64 (2013), DOI: 10.1002/cphc.201300736