Professur für Computational Chemistry

Address:
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
(01/01/2012)


(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. https://dx.doi.org/10.1039/c8cc04410d
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. https://dx.doi.org/10.1002/anie.201803601
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. https://dx.doi.org/10.1021/acs.jpcc.7b08382
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. https://dx.doi.org/10.1021/acs.langmuir.7b03079
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. https://dx.doi.org/10.1039/c7cc04182a
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). https://dx.doi.org/10.1002/aenm.201601735
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. https://dx.doi.org/10.1021/acs.jctc.7b00263
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. https://dx.doi.org/10.1002/chem.201503661
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. https://dx.doi.org/10.1002/ange.201607427
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. https://dx.doi.org/10.1021/acsami.6b02190
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. https://dx.doi.org/10.1021/acs.langmuir.6b00487
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. https://dx.doi.org/10.1002/adfm.201505524
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. https://dx.doi.org/10.1021/acs.jpcc.5b08009
Sharapa, D., Hirsch, A., Meyer, B., & Clark, T. (2015). Cubic C-8: An Observable Allotrope of Carbon? Chemphyschem, 16(10), 2165-2171. https://dx.doi.org/10.1002/cphc.201500230
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). https://dx.doi.org/10.1007/s00894-015-2692-3
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. https://dx.doi.org/10.1016/j.dib.2015.03.005
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. https://dx.doi.org/10.1016/j.actamat.2015.02.041
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. https://dx.doi.org/10.1021/am5075634
Butz, B., Dolle, C., Niekiel, F., Weber, K., Waldmann, D., Weber, H.B.,... Spiecker, E. (2014). Dislocations in bilayer graphene. Nature, 505, 533-537. https://dx.doi.org/10.1038/nature12780

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