Christian R. Wick

Christian R. Wick

Postdoctoral Researcher


PULS Group
Institut für Theoretische Physik I und Zentralinstitut für Scientific Computing (ZISC)
Friedrich-Alexander-Universität Erlangen-Nürnberg,
Cauerstr. 3 (IZNF)
D- 91058 Erlangen

Room: 03.169
Phone:+49 9131 85-70566
christian.wick [_at_]

Research Interests

  • Vitamin B12 dependent enzymatic reactions
  • Multiscale modelling of SILP catalysis
  • Water-gas shift reaction
  • Multiscale modelling of fracture in epoxy resins
  • Molecular oxygen sensing


  • Dr. rer. nat., FAU Erlangen-Nürnberg, Advisor: Prof. Dr. Timothy Clark, 2015
  • M.Sc., Molecular Science, FAU Erlangen-Nürnberg, 2011
  • B.Sc., Molecular Science, FAU Erlangen-Nürnberg, 2009


  • Lecture Award, 28th Molecular Modelling Workshop 2014, Erlangen


13. Cu carbonyls enhance the performance of Ru-based SILP water–gas shift catalysts: a combined in situ DRIFTS and DFT study D. Blaumeiser, R. Stepić, P. Wolf, C. R. Wick, M. Haumann, P. Wasserscheid, D. M. Smith, A.-S. Smith, T. Bauer, J. Libuda, Catal. Sci. Technol. 2020, 10, 252-262. doi:10.1039/C9CY01852B

12. Improving the performance of supported ionic liquid phase (SILP) catalysts for the ultra-low-temperature water–gas shift reaction using metal salt additives P. Wolf, M. Aubermann, M. Wolf, T. Bauer, D. Blaumeiser, R. Stepic, C. R. Wick, D. M. Smith, A.-S. Smith, P. Wasserscheid, J. Libuda, M. Haumann, Green Chem. 2019, 21, 5008–5018. doi:10.1039/C9GC02153A

11. Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces N. Vučemilović-Alagić, R. D. Banhatti, R. Stepić, C. R. Wick, D. Berger, M. U. Gaimann, A. Baer, J. Harting, D. M. Smith, A.-S. Smith, J. Colloid Interface Sci. 2019, 553, 350–363. doi:10.1016/j.jcis.2019.06.017

10. Mechanism of the Water–Gas Shift Reaction Catalyzed by Efficient Ruthenium‐Based Catalysts: A Computational and Experimental Study Robert Stepić, Christian R. Wick, Vinzent Strobel, Daniel Berger, Nataša Vučemilović‐Alagić, Marco Haumann, Peter Wasserscheid, Ana‐Sunčana Smith, Angew. Chem. Int. Ed. 2019, 58, 741-748. doi:10.1002/anie.201811627

9. A Fluorescent Benzo[g]isoquinoline-based HIF Prolyl Hydroxylase Inhibitor for Cellular Imaging M. Mayer, K. Fey, E. Heinze, C.R. Wick, M.I. Abboud,T.-L. Yeh, A. Tumber, N. Orth, G. Schley, B. Buchholz, T. Clark, C.J. Schofield, C. Willam and N. Burzlaff ChemMedChem 2019, 14, 94-99. doi:10.1002/cmdc.201800483

8. On bond-critical points in QTAIM and weak interactions C.R. Wick, T. Clark, J. Mol. Model. 2018, 24, 142. doi:10.1007/s00894-018-3684-x

7. Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost-Quality Balance C.R. Wick, D.M. Smith, J. Phys. Chem. A 2018, 122, 1747-1755. doi:10.1021/acs.jpca.7b11798

6. Dynamic equilibria in supported ionic liquid phase (SILP) catalysis: in situ IR spectroscopy identifies [Ru(CO)xCly]n species in water gas shift catalysis T. Bauer, R. Stepic, P. Wolf, F. Kollhoff, W. Karawacka, C.R. Wick, M. Haumann, P. Wasserscheid, D.M. Smith, A.-S. Smith, J. Libuda, Catal. Sci. Technol. 2018, 8, 344–357. doi:10.1039/C7CY02199B

5. 1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes N. Fritsch, C.R. Wick, T. Waidmann, S. Pflock, P.O. Dral, J. Tucher, C. Steiner, T.E. Shubina, S. Maier, T. Clark, N. Burzlaff,  Eur. J. Inorg. Chem. 2018, 2018, 54-61. doi:10.1002/ejic.201701246

4. Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes C.R. Wick, M. Hennemann, J.J.P. Stewart, T. Clark, J. Mol. Model. 2014, 20, 2159. doi:10.1007/s00894-014-2159-y

3. Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand N. Fritsch, C.R. Wick, T. Waidmann, P.O. Dral, J. Tucher, F.W. Heinemann, T.E. Shubina, T. Clark, N. Burzlaff, Inorg. Chem. 2014 53, 12305–14. doi:10.1021/ic501435a

2. Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT Study C.R. Wick, H. Lanig, C.M. Jäger, N. Burzlaff, T. Clark,  Eur. J. Inorg. Chem. 2012 2012, 4973–4985. doi:10.1002/ejic.201200391.

1. Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties A. El Kerdawy, C.R. Wick, M. Hennemann, T. Clark,  J. Chem. Inf. Model. 2012, 52, 1061–1071. doi:10.1021/ci300095x.