Professur für Theoretische Chemie

Address:
Nägelsbachstraße 25
91052 Erlangen


Related Project(s)


(Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik (FRASCAL)):
GRK2423 - P3: Fracture in Polymer Composites: Nano to Meso
Dr. Paolo Moretti; Prof. Dr. Dirk Zahn
(02/01/2019 - 30/06/2023)


(Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (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)



Publications (Download BibTeX)

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Huinink, H.P., Sansotta, S., & Zahn, D. (2019). Defect-driven water migration in MgCl2 tetra- and hexahydrates. Journal of Solid State Chemistry, 277, 221-228. https://dx.doi.org/10.1016/j.jssc.2019.06.010
Kühn, H., Wolf, K., Boehm, F., Glaudo, M., Gebhardt, L., Ectors, P.,... Kremer, A. (2019). Identification of novel MRGX2-agonists triggering mast cell degranulation and potentially mediating drug-induced pruritus. In JOURNAL DER DEUTSCHEN DERMATOLOGISCHEN GESELLSCHAFT (pp. 8-8). HOBOKEN: WILEY.
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
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
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
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
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
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
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
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

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