Professur für Computational Chemistry

Nägelsbachstraße 25
91052 Erlangen

Related Project(s)

SPP 2074 Fundamental multiscale investigations for improved calculation of the service life of solid lubricated rolling bearings
Dr.-Ing. Benoit Merle; Prof. Dr. Bernd Meyer; Dr.-Ing. Stephan Tremmel
(01/04/2019 - 31/03/2022)

(Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik (FRASCAL)):
GRK2423 - P1: Teilprojekt P1 – Chemistry at the Crack Tip
Prof. Dr.-Ing. Erik Bitzek; Prof. Dr. Bernd Meyer
(02/01/2019 - 30/06/2023)

(Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)):
GRK2423 - P7: Teilprojekt P7 - Collective Phenomena in Failure at Complex Interfaces
Prof. Dr. Bernd Meyer; Dr. Paolo Moretti
(02/01/2019 - 30/06/2023)

(SFB 953: Synthetic Carbon Allotropes):
SFB 953: Large Scale Simulations on Carbon Allotropes (C01)
apl. Prof. Dr. Timothy Clark; Prof. Dr. Bernd Meyer

(Exzellenz-Cluster Engineering of Advanced Materials):
EXC315 EAM (A3-7): Plastic deformation, crack nucleation and fracture in lightweight intermetallic composite materials
Prof. Dr.-Ing. Erik Bitzek; Prof. Dr. Bernd Meyer
(01/11/2007 - 31/10/2017)

Publications (Download BibTeX)

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Steiner, C., Yang, Z., Gliemann, B., Meinhardt, U., Gurrath, M., Ammon, M.,... Maier, S. (2018). Binary supramolecular networks of bridged triphenylamines with different substituents and identical scaffolds. Chemical Communications, 54(82), 11554-11557.
Lepper, M., Köbl, J., Zhang, L., Meusel, M., Hölzel, H., Lungerich, D.,... Marbach, H. (2018). Controlling the Self-Metalation Rate of Tetraphenylporphyrins on Cu(111) via Cyano Functionalization. Angewandte Chemie-International Edition, 57(32), 10074-10079.
Lepper, M., Schmitt, T., Gurrath, M., Raschmann, M., Zhang, L., Stark, M.,... Marbach, H. (2017). Adsorption Behavior of a Cyano-Functionalized Porphyrin on Cu(111) and Ag(111): From Molecular Wires to Ordered Supramolecular Two-Dimensional Aggregates. Journal of Physical Chemistry C, 121(47), 26361-26371.
Segets, D., Lin, W., Schmidt, J., Peukert, W., Mahler, M., Schindler, T.,... Meyer, B. (2017). Influence of Tail Groups during Functionalization of ZnO Nanoparticles on Binding Enthalpies and Photoluminescence. Langmuir, 33(47), 13581-13589.
Lepper, M., Köbl, J., Schmitt, T., Gurrath, M., De Siervo, A., Schneider, M.A.,... Hieringer, W. (2017). "Inverted'' porphyrins: a distorted adsorption geometry of free-base porphyrins on Cu(111). Chemical Communications, 53(58), 8207-8210.
Ledendecker, M., Schlott, H., Antonietti, M., Meyer, B., & Shalom, M. (2017). Experimental and Theoretical Assessment of Ni-Based Binary Compounds for the Hydrogen Evolution Reaction. Advanced Energy Materials, 7(5).
Frenzel, J., Meyer, B., & Marx, D. (2017). Bicanonical ab Initio Molecular Dynamics for Open Systems. Journal of Chemical Theory and Computation, 13(8), 3455-3469.
Schäfer, R., Weber, K., Kolesnik-Gray, M., Hauke, F., Krstic, V., Meyer, B., & Hirsch, A. (2016). Substrate-Modulated Reductive Graphene Functionalization. Angewandte Chemie, 55, 14858-14862.
Schneider, J., Franke, M., Gurrath, M., Röckert, M., Berger, T., Bernardi, J.,... Diwald, O. (2016). Porphyrin Metalation at MgO Surfaces: A Spectroscopic and Quantum Mechanical Study on Complementary Model Systems. Chemistry - A European Journal, 22(5), 1744-1749.
Schäfer, R., Weber, K., Kolesnik-Gray, M., Hauke, F., Krstic, V., Meyer, B., & Hirsch, A. (2016). Substratmodulierte reduktive Graphenfunktionalisierung. Angewandte Chemie, 128(47), 15080-15084.
Ostapenko, A., Klöffel, T., Eussner, J., Harms, K., Dehnen, S., Meyer, B., & Witte, G. (2016). Etching of Crystalline ZnO Surfaces upon Phosphonic Acid Adsorption: Guidelines for the Realization of Well-Engineered Functional Self-Assembled Monolayers. ACS Applied Materials and Interfaces, 8(21), 13472-13483.
Ostapenko, A., Klöffel, T., Meyer, B., & Witte, G. (2016). Formation and Stability of Phenylphosphonic Acid Monolayers on ZnO: Comparison of In Situ and Ex Situ SAM Preparation. Langmuir, 32(20), 5029-5037.
Kulmas, M., Paerson, L., Höflich, K., Bashouti, M.Y., Wu, Y., Göbelt, M.,... Christiansen, S. (2016). Composite Nanostructures of TiO2 and ZnO for Water Splitting Application: Atomic Layer Deposition Growth and Density Functional Theory Investigation. Advanced Functional Materials, 26(27), 4882-4889.
Steiner, C., Gliemann, B., Meinhardt, U., Gurrath, M., Meyer, B., Kivala, M., & Maier, S. (2015). Self-Assembly and Stability of Hydrogen-Bonded Networks of Bridged Triphenylamines on Au(111) and Cu(111). Journal of Physical Chemistry C, 119(46), 25945-25955.
Sharapa, D., Hirsch, A., Meyer, B., & Clark, T. (2015). Cubic C-8: An Observable Allotrope of Carbon? Chemphyschem, 16(10), 2165-2171.
Margraf, J., Hennemann, M., Meyer, B., & Clark, T. (2015). EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions. Journal of Molecular Modeling, 21(6).
Klöffel, T., Bitzek, E., & Meyer, B. (2015). Impact of twin boundaries on bulk elastic constants: Density-functional theory data for Young's modulus of Ag. Data in Brief, 3, 209-215.
Kobler, A., Beuth, T., Klöffel, T., Prang, R., Moosmann, M., Seherer, T.,... Bitzek, E. (2015). Nanotwinned silver nanowires: Structure and mechanical properties. Acta Materialia, 92, 299-308.
Killian, M., Seiler, S., Wagener, V., Hahn, R., Ebensperger, C., Meyer, B., & Schmuki, P. (2015). Interface Chemistry and Molecular Bonding of Functional Ethoxysilane-Based Self-Assembled Monolayers on Magnesium Surfaces. ACS Applied Materials and Interfaces, 7(17), 9006-9014.
Butz, B., Dolle, C., Niekiel, F., Weber, K., Waldmann, D., Weber, H.B.,... Spiecker, E. (2014). Dislocations in bilayer graphene. Nature, 505, 533-537.

Last updated on 2019-24-04 at 10:27