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)

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Ectors, P., & Zahn, D. (2019). Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives. Journal of Molecular Modeling, 25(4). https://dx.doi.org/10.1007/s00894-019-3980-0
Becit, B., Duchstein, P., & Zahn, D. (2019). Molecular mechanisms of mesoporous silica formation from colloid solution: Ripening-reactions arrest hollow network structures. PLoS ONE, 14(3). https://dx.doi.org/10.1371/journal.pone.0212731
Debus, C., Wu, B., Kollmann, T., Duchstein, P., Siglreitmeier, M., Herrera, S.,... Coelfen, H. (2019). Bioinspired multifunctional layered magnetic hybrid materials. Bioinspired, Biomimetic and Nanobiomaterials, 8(1), 28-46. https://dx.doi.org/10.1680/jbibn.18.00030
Sarcletti, M., Vivod, D., Luchs, T., Rejek, T., Portilla Berlanga, L., Müller, L.,... Halik, M. (2019). Superoleophilic Magnetic Iron Oxide Nanoparticles for Effective Hydrocarbon Removal from Water. Advanced Functional Materials. https://dx.doi.org/10.1002/adfm.201805742
Träg, J., & Zahn, D. (2019). Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons. Journal of Molecular Modeling, 25(2). https://dx.doi.org/10.1007/s00894-018-3911-5
Wittmann, J., Stiegler, L., Henkel, C., Träg, J., Götz, K., Unruh, T.,... Halik, M. (2019). Multifunctional and Tunable Surfaces Based on Pyrene Functionalized Nanoparticles. Advanced Materials Interfaces. https://dx.doi.org/10.1002/admi.201801930
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
Walther, M., & Zahn, D. (2018). From bismuth oxide/hydroxide precursor clusters towards stable oxides: Proton transfer reactions and structural reorganization govern the stability of [Bi18 O13 (OH)10]-nitrate clusters. Chemical Physics Letters, 691, 87-90. https://dx.doi.org/10.1016/j.cplett.2017.10.064
Huinink, H.P., & Zahn, D. (2017). Elucidating water dynamics in MgCl2 hydrates from molecular dynamics simulation. Solid State Sciences, 69, 64-70. https://dx.doi.org/10.1016/j.solidstatesciences.2017.05.011
Weber, M., Schlesinger, M., Walther, M., Zahn, D., Schalley, C.A., & Mehring, M. (2017). Investigations on the growth of bismuth oxido clusters and the nucleation to give metastable bismuth oxide modifications. Zeitschrift für Kristallographie, 232(1-3). https://dx.doi.org/10.1515/zkri-2016-1970
Sansotta, S., & Zahn, D. (2017). Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study. Journal of Chemical Physics, 147(11). https://dx.doi.org/10.1063/1.5003654
Dietrich, H., & Zahn, D. (2017). Molecular Mechanisms of Solvent-Controlled Assembly of Phosphonate Monolayers on Oxide Surfaces. Journal of Physical Chemistry C, 121(33), 18012-18020. https://dx.doi.org/10.1021/acs.jpcc.7b05750
Schiener, A., Schmidt, E., Bergmann, C., Seifert, S., Zahn, D., Krach, A.,... Magerl, A. (2017). The formation of CdS quantum dots and Au nanoparticles. Zeitschrift fur Kristallographie - Crystalline Materials, 232, 39-46. https://dx.doi.org/10.1515/zkri-2016-1978
Anwar, J., & Zahn, D. (2017). Polymorphic phase transitions: Macroscopic theory and molecular simulation. Advanced Drug Delivery Reviews, 117, 47-70. https://dx.doi.org/10.1016/j.addr.2017.09.017
Martin, T., Niemietz, P., Greim, D., Ectors, P., Senker, J., Zahn, D., & Breu, J. (2017). Fundamental theoretical and practical investigations of the polymorph formation of small amphiphilic molecules, their co-crystals and salts. Zeitschrift für Kristallographie, 232(55-67). https://dx.doi.org/10.1515/zkri-2016-1977
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
Zahn, D. (2017). Multi-scale simulations of apatite--collagen composites: from molecules to materials. Frontiers of Materials Science, 11(1), 1-12. https://dx.doi.org/10.1007/s11706-017-0370-3
Zahn, D., & Duchstein, P. (2016). Multi-Scale Modelling of Deformation and Fracture in a Biomimetic Apatite-Protein Composite: Molecular-Scale Processes Lead to Resilience at the μm-Scale. PLoS ONE, 11(6). https://dx.doi.org/10.1371/journal.pone.0157241
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
Milek, T., & Zahn, D. (2016). A Surfactants Walk to Work: Modes of Action of Citrate Controlling (10-10) and (000-1) Zinc Oxide Surface Growth from Solution. Zeitschrift für Anorganische und Allgemeine Chemie, 642(16), 902-905. https://dx.doi.org/10.1002/zaac.201600147

Zuletzt aktualisiert 2016-05-05 um 04:58