Lehrstuhl für Theoretische Chemie

Adresse:
Egerlandstraße 3
91058 Erlangen



Untergeordnete Organisationseinheiten

Professur für Theoretische Chemie


Forschungsprojekt(e)


(SPP 1807: Control of London dispersion interactions in molecular chemistry):
Einfluss von Dispersionswechselwirkungen auf die Reaktivität und die Chemo-, Regio- und Stereoselektivität in organokatalysierten Dominoreaktionen: Eine experimentelle und theoretische Gemeinschaftsstudie
Prof. Dr. Andreas Görling
(01.01.2015)


(FOR 1878: funCOS - Funktionale molekulare Strukturen auf komplexen Oxidoberflächen):
funCOS: Theorie
Prof. Dr. Andreas Görling
(01.08.2013)


(SFB 953: Synthetische Kohlenstoffallotrope):
SFB 953: Quantenchemische Untersuchungen zu Bildung, Struktur, Energie und elektronischen Eigenschaften von Carbinen, Fullerenen und Graphenen (C02)
Prof. Dr. Andreas Görling
(01.01.2012)



Publikationen (Download BibTeX)

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Kriebel, M., Heßelmann, A., Hennemann, M., & Clark, T. (2019). Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I (Journal of Molecular Modeling, (2019), 25, 6, (156), 10.1007/s00894-019-4038-z). Journal of Molecular Modeling, 25(9). https://dx.doi.org/10.1007/s00894-019-4142-0
Waidhas, F., Jevric, M., Fromm, L., Bertram, M., Görling, A., Moth-Poulsen, K.,... Libuda, J. (2019). Electrochemically controlled energy storage in a norbornadiene-based solar fuel with 99% reversibility. Nano Energy, 63. https://dx.doi.org/10.1016/j.nanoen.2019.103872
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
Trushin, E., Fromm, L., & Görling, A. (2019). Assessment of the exact-exchange-only Kohn-Sham method for the calculation of band structures for transition metal oxide and metal halide perovskites. Physical Review B, 100(7). https://dx.doi.org/10.1103/PhysRevB.100.075205
Grau, B., Bönisch, S., Neuhauser, A., Hampel, F., Görling, A., & Tsogoeva, S. (2019). Facile Access to Challenging ortho-Terphenyls via Merging Two Multi-Step Domino Reactions in One-Pot: A Joint Experimental/Theoretical Study. ChemCatChem. https://dx.doi.org/10.1002/cctc.201900746
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
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
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
Sarcletti, M., Vivod, D., Luchs, T., Rejek, T., Portilla, L., Hirsch, A.,... Halik, M. (2019). Use of oleophilic magnetite nanoparticles as efficient sorbent for water contaminants. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Orlando, FL: WASHINGTON: AMER CHEMICAL SOC.
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

Zuletzt aktualisiert 2019-24-04 um 10:27