BCCMS  /  Groups  /  CMS  /  People - Bremen  /  C. Köhler
English  /  Deutsch

Dr. Christof Köhler



  • Numerische Mathematik (4 SWS Vorlesung) im B.Sc. Physik
  • Computerphysik (6 SWS Vorlesung und Übung) im B.Sc. Physik
  • Computer und Software 1 und 2 (2 SWS Vorlesung und Übung) im B.Sc. Physik
  • Atomistische Modellierung (2 SWS Übung) im Master Physik


  • Molecular Dynamics of ordered and unordered solids
  • Particle Transport and Free Energy Differences
  • Parametrization of the DFTB Method

I am also responsible for the daily operations of the BCCMS compute cluster and computer pool. This includes involvement in writing proposals and procurement of hardware on the level of DFG major instrumentation.

My own list of Publications

I. Peschke, L. Robben, C. Köhler, T. Frauenheim, J.-C. Buhl, T. M. Gesing, Crystal structure and temperature-dependent properties of Na2H4Ga2GeO8 – a novel gallogermanate, Z. Naturforschung B, doi: 10.1515/znb-2020-0159  
A. Krishna, E. Waldbro, C. Köhler, P. Mitev, P. Broqvist, J. Kullgren, CCS: A software framework to generate two-body potentials using Curvature Constrained Splines, Comp. Phys. Comm. vol. 258 (2021) p. 107602, doi: 10.1016/j.cpc.2020.107602  
J. Kullgren, M. J. Wolf, K. Hermansson, C. Köhler, B. Aradi, T. Frauenheim, P. Broqvist, Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D, J. Phys. Chem. C vol. 121 (2017) p. 4593-4607, doi: 10.1021/acs.jpcc.6b10557  
A. Fihey, C. Hettich, J. Touzeau, F. Maurel, A. Perrier, C. Köhler, B. Aradi, T. Frauenheim, SCC-DFTB parameters for simulating hybrid gold-thiolates compounds, J. Comp. Chem., vol. 36 (2015) p. 2075-2087, doi:10.1002/jcc.24046  
H.-B. Li, A. J. Page, C. Hettich, B. Aradi, C. Köhler, T. Frauenheim, S. Irle, K. Morokuma, Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations, Chemical Science, vol. 5 (2014) p. 3493-3500, doi: 10.1039/c4sc00491d  
T. Kubar, Z. Bodrog, M. Gaus, C. Köhler, B. Aradi, T. Frauenheim, M. Elstner, Parametrization of the SCC-DFTB method for halogens, J. Chem. Theo. Comput., vol. 9 (2013) p. 2939-2949, doi: 10.1021/ct4001922  
P. Tölle, C. Köhler, R. Marschall, M. Sharifi, M. Wark, T. Frauenheim, Proton transport in functionalised additives for PEM fuel cells: Contributions from atomistic simulations, Chem. Soc. Reviews, vol. 41 (2012) p. 5143-5159, doi: 10.1039/c2cs15322j  
M. Sharifi, C. Köhler, P. Tölle, T. Frauenheim, M. Wark, Proton conductivity of SO3H-functionalized benzene-periodic mesoporous organosilica, Small, vol. 7 (2011) p. 1086-1097, doi: 10.1002/smll.201001931  
R. Marschall, P. Tölle, W. L. Cavalcanti, M. Wilhelm, C. Köhler, T. Frauenheim, M. Wark, Detailed simulation and characterization of highly proton conducting sulfonic acid functionalized mesoporous materials under dry and humidified conditions, J. Phys. Chem. C, vol. 113 (2009) p. 19218-19227, doi: 10.1021/jp904322y  
J. M. Knaup, P. Tölle, C. Köhler, T. Frauenheim, Quantum mechanical and molecular mechanical simulation approaches bridging length and time scales for simulation of interface reactions in realistic environments, European Physical Journal, vol. 177 (2009) p. 59-81, doi: 10.1140/epjst/e2009-01168-5  
P. Tölle, W. L. Cavalcanti, M. Hoffmann, C. Köhler, T. Frauenheim, Modelling of proton diffusion in immobilised imidazole systems for application in fuel cells, Fuel Cells, vol. 9 (2008) p. 236-243, doi:10.1002/fuce.200800006  
W. L. Cavalcanti, R. Marschall, P. Tölle, C. Köhler, M. Wark, T. Frauenheim, Insight into proton conduction of immobilised imidazole systems via simulations and impedance spectroscopy, Fuel Cells, vol. 8 (2008) p. 244-253, doi: 10.1002/fuce.200800003  
M. Wilhelm, M. Jeske, R. Marschall, W.L. Cavalcanti, P. Tölle, C. Köhler, D. Koch, T. Frauenheim, G. Gratwohl, J. Caro, M. Wark, New proton conducting hybrid membranes for HT-PEMFC systems based on polysiloxanes and SO3H-functionalized mesoporous Si-MCM-41 particles, J. Mem. Sci., vol. 316 (2008) p. 164-175, doi: 10.1016/j.memsci.2007.09.037  
J. M. Knaup, C. Köhler, M. Hoffmann, P. H. König, T. Frauenheim, Ab initio simulation of interface reactions as a foundation of understanding polymorphism, European Physical Journal, vol. 149 (2007) p. 127-144, doi: 10.1140/epjst/e2007-00247-y  
H. A. Witek, C. Köhler, T. Frauenheim, K. Morokuma, M. Elstner, Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies, J. Phys. Chem. A, vol. 111 (2007) p. 5712-5719, doi: 10.1021/jp070786o  
C. Köhler, T. Frauenheim, B. Hourahine, G. Seifert, M. Sternberg, Treatment of collinear and noncollinear electron spin within an approximate density functional based method, J. Phys. Chem. A, vol. 111 (2007) p. 5622-5629, doi: 10.1021/jp068802p  
B. Hourahine, S. Sanna, B. Aradi, C. Köhler, T. Niehaus, T. Frauenheim, Self-interaction and strong correlation in DFTB, J. Phys. Chem. A, vol. 111 (2007) p. 5671-5677, doi: 10.1021/jp070173b  
G. Zheng, H. A. Witek, P. Bobadova-Parvanova, S. Irle, D. G. Musaev, R. Prabhakar, K. Morokuma, M. Lundberg, M. Elstner, C. Köhler, T. Frauenheim, Parameter calibration of transition-metal elements for the spin-polarised self-consistent-charge density-functional tight-binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni, J. Chem Theo. Comput., vol. 3 (2007) p. 1349-1367, doi: 10.1021/ct600312f  
C. Köhler, T. Frauenheim, Magnetic moment of iron clusters with 109, 110, 111, and 147 atoms, J. Comput. Theo. Nanoscience, vol. 4 (2007) p. 264-269, doi: 10.1166/jctn.2007.2393  
J. M. Knaup, C. Köhler, T. Frauenheim, A. T. Blumenau, M. Amkreutz, P. Schiffels, B. Schneider, O.-D. Hennemann, Computational studies on polymer adhesion at the surface of γ-Al2O3. I. the adsorption of adhesive component molecules from the gas phase, J. Phys. Chem. B, vol. 110 (2006) p. 20460-20468, doi: 10.1021/jp063814w  
B. Hourahine, S. Sanna, B. Aradi, C. Köhler, T. Frauenheim, A theoretical study of erbium in GaN, Physica B, vol. 376-377 (2006) p. 512-515, doi: 10.1016/j.physb.2005.12.130  
C. Köhler, G. Seifert, T. Frauenheim, Magnetism and the potential energy hypersurfaces of Fe53 to Fe57, Comp. Mat. Sci., vol. 35 (2006) p. 297-301, doi: 10.1016/j.commatsci.2004.09.056  
C. Köhler, G. Seifert, U. Gerstmann, M. Elstner, H. Overhof, T. Frauenheim, Approximate density-functional calculations of spin densities in large molecular systems and complex solids, Phys. Chem. Chem. Phys., vol. 3 (2001) p. 5109-5114, doi: 10.1039/b105782k  
C. Köhler, T. Frauenheim, Molecular dynamics simulations of CFx (x = 2, 3) molecules at Si3N4 and SiO2 surfaces, Surf. Sci., vol. 600 (2006) p. 453-460, doi: 10.1016/j.susc.2005.10.044  
P. Klein, P. Gottwald, T. Frauenheim, C. Köhler, A. Gemmler, Residual stresses modelled by MD simulation applied to PVD DC sputter deposition, Surface and Coatings Technology, vol. 200 (2005) p. 1600-1603, doi: 10.1016/j.surfcoat.2005.08.120  
C. Köhler, G. Seifert, T. Frauenheim, Density functional based calculations for Fen (n≤32), Chem. Phys., vol. 309 (2005) p. 23-31, doi: 10.1016/j.chemphys.2004.03.034  
T. Frauenheim, G. Seifert, M. Elstner, T. Niehaus, C. Köhler, M. Amkreutz, M. Sternberg, Z. Hajnal, A. Di Carlo, S. Suhai, Atomistic simulations of complex materials: Ground-state and excited-state properties, J. Phys. Cond. Matter, vol. 14 (2002) p. 3015-3047, doi: 10.1088/0953-8984/14/11/313  
C. Köhler, Z. Hajnal, T. Frauenheim, P. Deak, S. Suhai, Theoretical investigation of carbon defects and diffusion in α-quartz, Phys. Rev. B, vol. 64 (2001) p. 085333, doi: 10.1103/PhysRevB.64.085333  
C. Köhler, G. Seifert, U. Gerstmann, M. Elstner, H. Overhof, T. Frauenheim, Approximate density-functional calculations of spin densities in large molecular systems and complex solids, Phys. Chem. Chem. Phys., vol. 3 (2001) p. 5109-5114, doi: 10.1039/b105782k