Jochen Rohrer

Dr. Jochen Rohrer

Energy materials

+49 6151 16-21893
+49 6151 16-20965

Otto-Berndt-Str. 3
64287 Darmstadt

Raum: L1|08 218


  • Energy materials (storage & conversion)
  • Disordered/amorphous systems
  • Surfaces and interfaces
  • Density functional theory calculations
  • Bond-order potentials and classical molecular dynamics

Relevant research projects

Hochtemperatur-Kriechverhalten SiOC-basierter Gläser und Glaskeramiken (DFG)


SFB 595


Vorlesung: Density Functional Theory: A Practical Introduction (SS 2012, 2013, 2014)

Übungen: Computational Materials Science (WS 2011/12, 2012/13, 2013/14)

Übungen: Materialwissenschaft 4b (SS 2011)


O Lenchuck, J Rohrer and K Albe, Solubility of zirconium and silicon in molybdenum studied by first-principles calculations, Scr. Mater. 97, 1–4 (2015)

J Rohrer and P Kaghazchi, Structure sensitivity in the decomposition of ethylene carbonate on si anodes. Chem. Phys. Chem. 15, 3950-4 (2014)

J Rohrer and K Albe, Insights into Degradation of Si Anodes from First-Principle Calculations, J. Phys. Chem. C 117, 18796 (2013)

K Nonnenmacher, H-J Kleebe, J Rohrer, E Ionescu and R Riedel, Carbon Mobility in SiOC/HfO2 Ceramic Nanocomposites, J. Am. Cerami. Soc. 96, 2058 (2013)

J Rohrer and P Hyldgaard, Stacking and band structure of van der Waals bonded graphane multilayers, Phys. Rev. B 83, 165423 (2011)

J Rohrer and P Hyldgaard, Understanding adhesion at as-deposited interfaces from ab initio thermodynamics of deposition growth: thin-film alumina on titanium carbide, J. Phys.: Condens. Matter 22, 472001 (2010) [fast track communication]

J Rohrer and P Hyldgaard, Computational scheme for ab initio predictions of chemical compositions at interfaces realized by deposition growth, Comp. Phys. Commun. 182, 1814 (2011)

J Rohrer and P Hyldgaard, Ab-initio thermodynamics of deposition growth: surface terminations of CVD titanium carbide and nitride, Phys. Rev. B 82, 045415 (2010)

J Rohrer, C Ruberto, and P Hyldgaard, Ab initio structure modelling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina, J. Phys.: Condens. Matter 22 015004 (2010)

J Rohrer, A Vojvodic, C Ruberto, and P Hyldgaard, Coarse-grained model for growth of a- and k-Al2O3 on TiC and TiN(111): thin alumina films from density-functional calculations, J. Phys.: Conf. Ser. 100, 082010 (2008)

S. Canovic, S. Ruppi, J. Rohrer, A. Vojvodic, C. Ruberto, P. Hyldgaard, and M. Halvarsson, TEM and DFT investigation of CVD TiN/k-Al2O3 multilayer coatings, Surface & Coatings Technology 202, 522 (2007)

U Herbst, R Hofmann, and J Rohrer, SU(2) Yang-Mills thermodynamics: Two-loop corrections to the pressure, Acta Phys.Polon. B36, 881 (2005)

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