Professur für Computational Chemistry

Adresse:
Nägelsbachstraße 25
91052 Erlangen


Forschungsprojekt(e)


(Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik (FRASCAL)):
GRK2423 - P1: Teilprojekt P1 – Chemie an der Bruchspitze
Prof. Dr.-Ing. Erik Bitzek; Prof. Dr. Bernd Meyer
(02.01.2019 - 30.06.2023)


(Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik (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: Synthetische Kohlenstoffallotrope):
SFB 953: Großskalige Simulationen an Kohlenstoff-Allotropen (C01)
apl. Prof. Dr. Timothy Clark; Prof. Dr. Bernd Meyer
(01.01.2012)



Publikationen (Download BibTeX)


Maier, S., Ammon, M., Kivala, M., Meyer, B., Steiner, C., Yang, Z.,... Ammon, M. (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., 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
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.
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
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
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
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
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
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
Klaumünzer, M., Mackovic, M., Ferstl, P., Voigt, M., Spiecker, E., Meyer, B., & Peukert, W. (2013). Precipitation of In(OH)3 and InOOH nanocrystals for the use in nanoelectronics: Phase transition behavior and oriented aggregation. (pp. 324-326). Washington, DC.
Bauer, T., Schmaltz, T., Lenz, T., Halik, M., Meyer, B., & Clark, T. (2013). Phosphonate- and Carboxylate-Based Self-Assembled Monolayers for Organic Devices: A Theoretical Study of Surface Binding on Aluminum Oxide with Experimental Support. ACS Applied Materials and Interfaces, 5(13), 6073--6080. https://dx.doi.org/10.1021/am4008374
Klaumünzer, M., Mackovic, M., Ferstl, P., Voigt, M., Spiecker, E., Meyer, B., & Peukert, W. (2012). Phase Transition Behavior and Oriented Aggregation During Precipitation of In(OH) 3 and InOOH Nanocrystals. Journal of Physical Chemistry C, 116(46), 24529--24537. https://dx.doi.org/10.1021/jp305858n

Zuletzt aktualisiert 2016-05-05 um 04:58