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
PD Dr. habil. 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. Bernd Meyer; Prof. Dr.-Ing. Erik Bitzek
(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)

Go to first page Go to previous page 1 of 2 Go to next page Go to last page

Kozlowska, M., Meyer, B., & Rodziewicz, P. (2019). Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations. Journal of Molecular Modeling, 25(7).
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.W.,... 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.
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.
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).
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.
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.
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.
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.
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.
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.
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.

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