Professur für Theoretische Chemie

Adresse:
Nägelsbachstraße 25
91052 Erlangen


Forschungsprojekt(e)


(Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik (FRASCAL)):
GRK2423 - P3: Rissbildung in Nanopartikel-Polymer Kompositen: von der Nano- zur Mesoskala
Dr. Paolo Moretti; Prof. Dr. Dirk Zahn
(02.01.2019 - 30.06.2023)


(Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik (FRASCAL)):
GRK2423 - P8: Teilprojekt P8 - Fracture in Polymer Composites: Meso to Macro
PD Dr. Julia Mergheim; Prof. Dr. Dirk Zahn
(02.01.2019 - 30.06.2023)



Publikationen (Download BibTeX)


Schimmel, S., Duchstein, P., Steigerwald, T., Kimmel, A.-C., Schlücker, E., Zahn, D.,... Wellmann, P. (2018). In situ X-ray monitoring of transport and chemistry of Ga-containing intermediates under ammonothermal growth conditions of GaN. Journal of Crystal Growth, 498, 214-223. https://dx.doi.org/10.1016/j.jcrysgro.2018.06.024
Dietrich, H., Schmaltz, T., Halik, M., & Zahn, D. (2017). Molecular Dynamics Simulation of Phosphonic Acid–Aluminum Oxide self-organization and their evolution into ordered monolayers. Physical chemistry chemical physics : PCCP, 19, 5137-5144. https://dx.doi.org/10.1039/C6CP08681K
Zobel, M., Windmueller, A., Schmidt, E., Götz, K., Milek, T., Zahn, D.,... Neder, R. (2016). The evolution of crystalline ordering for ligand-ornamented zinc oxide nanoparticles. Crystengcomm, 18(12), 2163-2172. https://dx.doi.org/10.1039/c5ce02099a
Segets, D., Milek, T., Kirschbaum, R., von Gernler, M., Lübbert, C., Drewello, T.,... Zahn, D. (2015). On the mechanism of Zn4O-acetate precursors ripening to ZnO: How dimerization is promoted by hydroxide incorporation. Journal of Chemical Physics, 143(6). https://dx.doi.org/10.1063/1.4928190
Dietrich, H., Scheiner, S., Portilla Berlanga, L., Zahn, D., & Halik, M. (2015). Improving the Performance of Organic Thin-Film Transistors by Ion Doping of Ethylene-Glycol-Based Self-Assembled Monolayer Hybrid Dielectrics. Advanced Materials, 27(48), 8023-8027. https://dx.doi.org/10.1002/adma.201503911
Duchstein, P., Clark, T., & Zahn, D. (2015). Atomistic modeling of a KRT35/KRT85 keratin dimer: folding in aqueous solution and unfolding under tensile load. Physical Chemistry Chemical Physics, 17(34), 21880-21884. https://dx.doi.org/10.1039/c5cp02676h
Meltzer, C., Dietrich, H., Zahn, D., Peukert, W., & Braunschweig, B. (2015). Self-Assembled Monolayers Get Their Final Finish via a Quasi-Langmuir-Blodgett Transfer. Langmuir, n/a, n/a. https://dx.doi.org/10.1021/acs.langmuir.5b00440
Meltzer, C., Paul, J., Dietrich, H., Jäger, C., Clark, T., Zahn, D.,... Peukert, W. (2014). Indentation and Self-Healing Mechanisms of a Self-Assembled Monolayer-A Combined Experimental and Modeling Study. Journal of the American Chemical Society, 136(30), 10718--10727. https://dx.doi.org/10.1021/ja5048076
Milek, T., Döpper, T., Neiß, C., Görling, A., & Zahn, D. (2014). Charge distribution analysis in Agn m+ clusters: Molecular modeling and DFT calculations. Journal of Molecular Modeling, 20(3). https://dx.doi.org/10.1007/s00894-014-2111-1
Zahn, D., & Bitzek, E. (2014). Shearing in a biomimetic apatite-protein composite: Molecular dynamics of slip zone formation, plastic flow and backcreep mechanisms. PLoS ONE, 9(4). https://dx.doi.org/10.1371/journal.pone.0093309
Alzoubi, B., Weber, I., Walther, M., van Eikema Hommes, N., Puchta, R., & van Eldik, R. (2014). HCN exchange on [Cu(HCN)(4)](+): a quantum chemical investigation. Journal of Coordination Chemistry, 67(13), 2185-2194. https://dx.doi.org/10.1080/00958972.2014.941828
Shubina, T., Sharapa, D., Schubert, C., Zahn, D., Halik, M., Keller, P.A.,... Clark, T. (2014). Fullerene Van der Waals Oligomers as Electron Traps. Journal of the American Chemical Society, 136(31), 10890–10893. https://dx.doi.org/10.1021/ja505949m
Ectors, P., Ectors, D., & Zahn, D. (2013). Structure and interactions in benzamide molecular crystals. Molecular Simulation, 39(13), 1079-1083. https://dx.doi.org/10.1080/08927022.2013.794274
Jäger, C., Schmaltz, T., Novak, M., Khassanov, A., Vorobiev, A., Hennemann, M.,... Clark, T. (2013). Improving the Charge Transport in Self-Assembled Monolayer Field-Effect Transistors: From Theory to Devices. Journal of the American Chemical Society, 135(12), 4893-4900. https://dx.doi.org/10.1021/ja401320n
Duchstein, P., Neiß, C., Görling, A., & Zahn, D. (2012). Molecular mechanics modeling of azobenzene-based photoswitches. Journal of Molecular Modeling, 18(6), 2479-2482. https://dx.doi.org/10.1007/s00894-011-1270-6
Ozpinar, G.A., Beierlein, F., Peukert, W., Zahn, D., & Clark, T. (2012). A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals. Journal of Molecular Modeling, 18(8), 3455--3466. https://dx.doi.org/10.1007/s00894-011-1336-5
Herz, T., Otto, P., & Clark, T. (2000). On the band gap in peptide alpha-helices. International Journal of Quantum Chemistry, 79(2), 120-124. https://dx.doi.org/10.1002/1097-461X(2000)79:2<120::AID-QUA7>3.0.CO;2-1
Hoffmann, D., Bauer, W., Hampel, F., van Eikema Hommes, N., Schleyer, P., Otto, P.,... Snaith, R. (1994). ETA(3) AND ETA(6) BRIDGING CATIONS IN THE N,N,N',N'',N''-PENTAMETHYLDIETHYLENETRIAMINE-SOLVATED COMPLEXES OF BENZYLPOTASSIUM AND BENZYLRUBIDIUM - AN X-RAY, NMR, AND MO STUDY. Journal of the American Chemical Society, 116(2), 528-536. https://dx.doi.org/10.1021/ja00081a013

Zuletzt aktualisiert 2016-05-05 um 04:58