Lehrstuhl für Theoretische Chemie

Egerlandstraße 3
91058 Erlangen

Subordinate Organisational Units

Professur für Theoretische Chemie

Related Project(s)

(SPP 1807: Control of London dispersion interactions in molecular chemistry):
Dispersion Effects on Reactivity and Chemo-, Regio- and Stereoselectivity in Organocatalysed Domino Reactions: A Joint Experimental and Theoretical Study
Prof. Dr. Andreas Görling

(FOR 1878: funCOS - Functional Molecular Structures on Complex Oxide Surfaces):
funCOS: Theory
Prof. Dr. Andreas Görling

(SFB 953: Synthetic Carbon Allotropes):
SFB 953: Quantenchemische Untersuchungen zu Bildung, Struktur, Energie und elektronischen Eigenschaften von Carbinen, Fullerenen und Graphenen (C02)
Prof. Dr. Andreas Görling

Publications (Download BibTeX)

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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.
Jordan, K.D., & Heßelmann, A. (2019). Comment on "physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods". Journal of Physical Chemistry C, 123(15), 10163-10165. https://dx.doi.org/10.1021/acs.jpcc.9b02326
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
Bauer, T., Maisel, S., Blaumeiser, D., Vecchietti, J., Taccardi, N., Wasserscheid, P.,... Libuda, J. (2019). Operando DRIFTS and DFT Study of Propane Dehydrogenation over Solid- and Liquid-Supported GaxPty Catalysts. ACS Catalysis, 9(4), 2842-2853. https://dx.doi.org/10.1021/acscatal.8b04578
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
Heßelmann, A., & Ferraro, F. (2019). Study of the Wilcox torsion balance in solution for a Troger's base derivative with hexyl-and heptyl substituents using a combined molecular mechanics and quantum chemistry approach. Journal of Molecular Modeling, 25(3). https://dx.doi.org/10.1007/s00894-019-3935-5
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
Klein, B.P., Van Der Heijden, N.J., Kachel, S.R., Franke, M., Krug, C.K., Greulich, K.K.,... Gottfried, J.M. (2019). Molecular Topology and the Surface Chemical Bond: Alternant Versus Nonalternant Aromatic Systems as Functional Structural Elements. Physical Review X, 9(1). https://dx.doi.org/10.1103/PhysRevX.9.011030
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
Bauer, U., Fromm, L., Weiß, C., Bachmann, P., Späth, F., Düll, F.,... Papp, C. (2019). Controlled Catalytic Energy Release of the Norbornadiene/Quadricyclane Molecular Solar Thermal Energy Storage System on Ni(111). Journal of Physical Chemistry C, 123(13), 7654-7664. https://dx.doi.org/10.1021/acs.jpcc.8b03746
Kettner, M., Maisel, S., Stumm, C., Schwarz, M., Schuschke, C., Görling, A., & Libuda, J. (2019). Pd-Ga model SCALMS: Characterization and stability of Pd single atom sites. Journal of Catalysis, 369, 33-46. https://dx.doi.org/10.1016/j.jcat.2018.10.027
Wild, S., Fickert, M., Mitrovic, A., Lloret Segura, V.J., Neiß, C., Alejandro Vidal-Moya, J.,... Hirsch, A. (2019). Lattice Opening upon Bulk Reductive Covalent Functionalization of Black Phosphorus. Angewandte Chemie International Edition, 58(17), 5763-5768. https://dx.doi.org/10.1002/anie.201811181
Keller, N., Calik, M., Sharapa, D., Soni, H., Zehetmaier, P.M., Rager, S.,... Bein, T. (2018). Enforcing Extended Porphyrin J-Aggregate Stacking in Covalent Organic Frameworks. Journal of the American Chemical Society, 140, 16544. https://dx.doi.org/10.1021/jacs.8b08088
Trushin, E., & Görling, A. (2018). Spin-current density-functional theory for a correct treatment of spin-orbit interactions and its application to topological phase transitions. Physical Review B, 98(20), 205137. https://dx.doi.org/10.1103/PhysRevB.98.205137
Matysik, S., Papp, C., & Görling, A. (2018). Solving the Puzzle of the Coexistence of Different Adsorption Geometries of Graphene on Ni(111). Journal of Physical Chemistry C, 122(45), 26105-26110. https://dx.doi.org/10.1021/acs.jpcc.8b09438
Clark, T., & Heßelmann, A. (2018). The coulombic sigma-hole model describes bonding in CX3I center dot center dot center dot Y- complexes completely. Physical Chemistry Chemical Physics, 20(35), 22849-22855. https://dx.doi.org/10.1039/c8cp03079k
Görling, A., & Trushin, E. (2018). Assessment of quality and reliability of band structures from exact-exchange-only Kohn-Sham, hybrid, and GW methods. European Physical Journal B, 91(7). https://dx.doi.org/10.1140/epjb/e2018-90256-8
Schuschke, C., Schwarz, M., Hohner, C., Silva, T.N., Fromm, L., Döpper, T.,... Libuda, J. (2018). Phosphonic Acids on an Atomically Defined Oxide Surface: The Binding Motif Changes with Surface Coverage. Journal of Physical Chemistry Letters, 9(8), 1937-1943. https://dx.doi.org/10.1021/acs.jpclett.8b00668
Trushin, E., & Görling, A. (2018). Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature. Physical Review Letters, 120(14), 146401. https://dx.doi.org/10.1103/PhysRevLett.120.146401
Yang, Z., Gebhardt, J., Schaub, T.A., Sander, T., Schönamsgruber, J., Soni, H.,... Maier, S. (2018). Two-dimensional delocalized states in organometallic bis-acetylide networks on Ag(111). Nanoscale, 10, 3769-3776.

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