Lehrstuhl für Theoretische Chemie

Address:
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
(01/01/2015)


(FOR 1878: funCOS - Functional Molecular Structures on Complex Oxide Surfaces):
funCOS: Theory
Prof. Dr. Andreas Görling
(01/08/2013)


(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
(01/01/2012)



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
Görling, A. (2019). Hierarchies of methods towards the exact Kohn-Sham correlation energy based on the adiabatic-connection fluctuation-dissipation theorem. Physical Review B, 99(23). https://dx.doi.org/10.1103/PhysRevB.99.235120
Schuschke, C., Hohner, C., Jevric, M., Petersen, A.U., Wang, Z., Schwarz, M.,... Libuda, J. (2019). Solar energy storage at an atomically defined organic-oxide hybrid interface. Nature Communications, 10. https://dx.doi.org/10.1038/s41467-019-10263-4
Kriebel, M., Heßelmann, A., Hennemann, M., & Clark, T. (2019). The Feynman dispersion correction for MNDO extended to F, Cl, Br and I. Journal of Molecular Modeling, 25(6). https://dx.doi.org/10.1007/s00894-019-4038-z
Bauer, U., Fromm, L., Weiß, C., Späth, F., Bachmann, P., Düll, F.,... Papp, C. (2019). Surface chemistry of 2,3-dibromosubstituted norbornadiene/quadricyclane as molecular solar thermal energy storage system on Ni(111). Journal of Chemical Physics, 150(18). https://dx.doi.org/10.1063/1.5095583
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
Späth, F., Soni, H., Steinhauer, J., Düll, F., Bauer, U., Bachmann, P.,... Papp, C. (2019). Oxygen Functionalization of Hexagonal Boron Nitride on Ni(111). Chemistry - A European Journal. https://dx.doi.org/10.1002/chem.201901504
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
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
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

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