Prof. Dr. Andreas Görling
Department of Chemistry and Pharmacy
Chair of Theoretical Chemistry (Prof. Dr. Görling)
Egerlandstr. 3
91058 Erlangen
- Phone number: +49 9131 85-27766
- Fax number: +49 9131 85-27736
- Email: andreas.goerling@fau.de
- Website: http://www.chemie.uni-erlangen.de/goerling/
Publications
2024
- Eschenbacher, R., Steffen, J., Farrugia, K., Taccardi, N., Wasserscheid, P., Görling, A., & Libuda, J. (2024). Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111). Surface Science, 743. https://doi.org/10.1016/j.susc.2024.122453
- Fauser, S., Förster, A., Redeker, L., Neiß, C., Erhard, J., Trushin, E., & Görling, A. (2024). Basis Set Requirements of σ-Functionals for Gaussian- and Slater-Type Basis Functions and Comparison with Range-Separated Hybrid and Double Hybrid Functionals. Journal of Chemical Theory and Computation, 20(6), 2404-2422. https://doi.org/10.1021/acs.jctc.3c01132
- Fickenscher, G., Steffen, J., Görling, A., & Libuda, J. (2024). Atomic Layer Deposition of HfS2 on Functionalized Self-Assembled Monolayers on Ordered Oxide Surfaces: A Model Study under UHV Conditions. Journal of Physical Chemistry C, 128(2), 798-809. https://doi.org/10.1021/acs.jpcc.3c06772
- Freiberger, E.M., Steffen, J., Waleska-Wellnhofer, N., Hemauer, F., Schwaab, V., Görling, A.,... Papp, C. (2024). Bromination of 2D materials. Nanotechnology, 35(14). https://doi.org/10.1088/1361-6528/ad1201
- Fusek, L., Briega-Martos, V., Minichová, M., Fromm, L., Franz, E., Yang, J.,... Libuda, J. (2024). Toward High-Energy-Density Fuels for Direct Liquid Organic Hydrogen Carrier Fuel Cells: Electrooxidation of 1-Cyclohexylethanol. Journal of Physical Chemistry Letters, 15(9), 2529-2536. https://doi.org/10.1021/acs.jpclett.3c03331
- Shahzad, A., Yang, F., Steffen, J., Neiß, C., Panchenko, A., Götz, K.,... Unruh, T. (2024). Atomic diffusion in liquid gallium and gallium-nickel alloys probed by quasielastic neutron scattering and molecular dynamic simulations. Journal of Physics: Condensed Matter, 36(17). https://doi.org/10.1088/1361-648X/ad1e9f
2023
- Adhikari, R., Massicot, S., Fromm, L., Talwar, T., Gezmis, E., Meusel, M.,... Steinrück, H.-P. (2023). Structure and Reactivity of the Ionic Liquid [C(1)C(1)Im][Tf2N] on Cu(111). Topics in Catalysis. https://doi.org/10.1007/s11244-023-01801-y
- Bühlmeyer, H., Hauner, J., Eschenbacher, R., Steffen, J., Trzeciak, S., Taccardi, N.,... Libuda, J. (2023). Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of [C2C1Im][OTf] on Au(111). Chemistry - A European Journal. https://doi.org/10.1002/chem.202301328
- Eschenbacher, R., Hemauer, F., Franz, E., Leng, A., Schwaab, V., Waleska-Wellnhofer, N.,... Libuda, J. (2023). Au-Catalyzed Energy Release in a Molecular Solar Thermal (MOST) System: A Combined Liquid-Phase and Surface Science Study. Chemphotochem. https://doi.org/10.1002/cptc.202300155
- Freiberger, E.M., Steffen, J., Waleska-Wellnhofer, N., Harrer, A., Hemauer, F., Schwaab, V.,... Papp, C. (2023). Bromine Adsorption and Thermal Stability on Rh(111): A Combined XPS, LEED and DFT Study. ChemPhysChem. https://doi.org/10.1002/cphc.202300510
- Freiberger, M., Frühwald, S., Minameyer, M., Görling, A., & Drewello, T. (2023). New Insights into Ring-In-Ring Complexes of [n]Cycloparaphenylenes including the [12]Carbon Nanobelt. Journal of Physical Chemistry A. https://doi.org/10.1021/acs.jpca.3c05644
- Grasruck, A., Parla, G., Lou, L., Langer, J., Neiß, C., Herrera, A.,... Dorta, R. (2023). Trapping of soluble, KCl-stabilized Cu(i) hydrides with CO2 gives crystalline formates. Chemical Communications, 59(93), 13879-13882. https://doi.org/10.1039/d3cc03033d
- Hilpert, F., Liao, P.-C., Franz, E., Koch, V., Fromm, L., Topraksal, E.,... Libuda, J. (2023). Mechanistic Insight into Solution-Based Atomic Layer Deposition of CuSCN Provided by In Situ and Ex Situ Methods. ACS Applied Materials and Interfaces, 19536–19544. https://doi.org/10.1021/acsami.2c16943
- Hsieh, T.E., Maisel, S., Wittkämper, H., Frisch, J., Steffen, J., Wilks, R.G.,... Bär, M. (2023). Unraveling the Effect of Rh Isolation on Shallow d States of Gallium-Rhodium Alloys. Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.3c04350
- Kratzer, E., Schötz, S., Maisel, S., Blaumeiser, D., Khan Antara, S., Ewald, L.,... Retzer, T. (2023). Wilkinson-type catalysts in ionic liquids for hydrogenation of small alkenes: understanding and improving catalyst stability. Catalysis: Science and Technology, 13, 2053-2069. https://doi.org/10.1039/d2cy02058k
- Neiß, C., Fauser, S., & Görling, A. (2023). Geometries and vibrational frequencies with Kohn-Sham methods using σ -functionals for the correlation energy. Journal of Chemical Physics, 158(4). https://doi.org/10.1063/5.0129524
- Oschwald, J., Reger, D., Frühwald, S., Warmbrunn, V., Görling, A., Jux, N., & Drewello, T. (2023). Experimental and Theoretical Structure Elucidation of the [2 : 1] Complex Ion of Carbo[n]helicene with n=6, 7 and 8 and Ag+. ChemPhysChem. https://doi.org/10.1002/cphc.202300496
- Solymosi, I., Neiß, C., Maid, H., Hampel, F., Solymosi, T., Görling, A.,... Perez-Ojeda, M.E. (2023). Dictating Packing and Interactions of Perylene Bisimides within Cyclophane Structures in the Solid State. ChemistrySelect, 8(17). https://doi.org/10.1002/slct.202300523
- Wittkämper, H., Hock, R., Weißer, M., Dallmann, J., Vogel, C., Raman, N.,... Papp, C. (2023). Isolated Rh atoms in dehydrogenation catalysis. Scientific Reports, 13(1), 4458-. https://doi.org/10.1038/s41598-023-31157-y
- Wittkämper, H., Hock, R., Weißer, M., Dallmann, J., Vogel, C., Raman, N.,... Papp, C. (2023). Author Correction: Isolated Rh atoms in dehydrogenation catalysis (Scientific Reports, (2023), 13, 1, (4458), 10.1038/s41598-023-31157-y). Scientific Reports, 13(1). https://doi.org/10.1038/s41598-023-35778-1
- Wolf, M., de Oliveira, A., Taccardi, N., Maisel, S., Heller, M., Khan Antara, S.,... Wasserscheid, P. (2023). Dry reforming of methane over gallium-based supported catalytically active liquid metal solutions. Communications Chemistry, 6(1). https://doi.org/10.1038/s42004-023-01018-w
2022
- Erhard, J., Fauser, S., Trushin, E., & Görling, A. (2022). Scaled σ -functionals for the Kohn-Sham correlation energy with scaling functions from the homogeneous electron gas. Journal of Chemical Physics, 157(11). https://doi.org/10.1063/5.0101641
- Erhard, J., Trushin, E., & Görling, A. (2022). Numerically stable inversion approach to construct Kohn-Sham potentials for given electron densities within a Gaussian basis set framework. Journal of Chemical Physics, 156(20). https://doi.org/10.1063/5.0087356
- Eschenbacher, R., Xu, T., Franz, E., Löw, R., Moje, T., Fromm, L.,... Libuda, J. (2022). Triggering the energy release in molecular solar thermal systems: Norbornadiene-functionalized trioxatriangulen on Au(111). Nano Energy, 95. https://doi.org/10.1016/j.nanoen.2022.107007
- Fickenscher, G., Fromm, L., Görling, A., & Libuda, J. (2022). Atomic Layer Deposition of HfS2 on Oxide Interfaces: A Model Study on the Initial Nucleation Processes. Journal of Physical Chemistry C, 126, 21596-21605. https://doi.org/10.1021/acs.jpcc.2c06293
- Franz, E., Krappmann, D., Fromm, L., Luchs, T., Görling, A., Hirsch, A.,... Libuda, J. (2022). Electrocatalytic Energy Release of Norbornadiene-Based Molecular Solar Thermal Systems: Tuning the Electrochemical Stability by Molecular Design. Chemsuschem. https://doi.org/10.1002/cssc.202201483
- Freiberger, M., Minameyer, M., Solymosi, I., Frühwald, S., Krug, M., Xu, Y.,... Drewello, T. (2022). Two Rings Around One Ball: Stability and Charge Localization of [1 : 1] and [2 : 1] Complex Ions of [10]CPP and C60/70[*]. Chemistry - A European Journal, 29(16). https://doi.org/10.1002/chem.202203734
- Frisch, S., Neiß, C., Lindenthal, S., Zorn, N.F., Rominger, F., Görling, A.,... Kivala, M. (2022). Tetra(peri-naphthylene)anthracene: A Near-IR Fluorophore with Four-Stage Amphoteric Redox Properties. Chemistry - A European Journal. https://doi.org/10.1002/chem.202203101
- Fusek, L., Kastenmeier, M., Franz, E., Fromm, L., Görling, A., Brummel, O., & Libuda, J. (2022). Anchoring of porphyrins on atomically defined cobalt oxide: In-situ infrared spectroscopy at the electrified solid/liquid interface. Surface Science, 718. https://doi.org/10.1016/j.susc.2021.122013
- Hemauer, F., Bauer, U., Fromm, L., Weiß, C., Leng, A., Bachmann, P.,... Papp, C. (2022). Surface Chemistry of the Molecular Solar Thermal Energy Storage System 2,3-Dicyano-Norbornadiene/Quadricyclane on Ni(111). ChemPhysChem. https://doi.org/10.1002/cphc.202200199
- Kataev, E., Fromm, L., Tariq, Q., Wechsler, D., Williams, F.J., Tsud, N.,... Lytken, O. (2022). Anchoring of phthalic acid on MgO(100). Surface Science, 720. https://doi.org/10.1016/j.susc.2021.122007
- Libuda, J., & Görling, A. (2022). Functional molecular structures on complex oxide surfaces. Surface Science, 729. https://doi.org/10.1016/j.susc.2022.122237
- Nebauer, J., Neiß, C., Krug, M., Vogel, A., Fehn, D., Ozaki, S.,... Kivala, M. (2022). Oxidative Cyclodehydrogenation of Trinaphthylamine: Selective Formation of a Nitrogen-Centered Polycyclic pi-System Comprising 5-and 7-Membered Rings. Angewandte Chemie International Edition, 61. https://doi.org/10.1002/anie.202205287
- Poller, M.J., Bönisch, S., Bertleff, B., Raabe, J.C., Görling, A., & Albert, J. (2022). Elucidating activating and deactivating effects of carboxylic acids on polyoxometalate-catalysed three-phase liquid–liquid-gas reactions. Chemical Engineering Science, 264. https://doi.org/10.1016/j.ces.2022.118143
- Reichstein, J., Schötz, S., Macht, M., Maisel, S., Stockinger, N., Cuadrado Collados, C.,... Mandel, K. (2022). Supraparticles for Bare-Eye H2 Indication and Monitoring: Design, Working Principle, and Molecular Mobility. Advanced Functional Materials, 32(22). https://doi.org/10.1002/adfm.202112379
- Teale, A.M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A.,... Yang, W. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24, 28700-28781. https://doi.org/10.1039/d2cp02827a
- Vecera, P., Chacón-Torres, J.C., Pichler, T., Reich, S., Soni, H., Görling, A.,... Hirsch, A. (2022). Retraction Note: Precise determination of graphene functionalization by in situ Raman spectroscopy. Nature Communications, 13(1). https://doi.org/10.1038/s41467-022-34281-x
- Wittkämper, H., Maisel, S., Moritz, M., Grabau, M., Görling, A., Steinrück, H.-P., & Papp, C. (2022). Temperature-dependent XPS studies on Ga-In alloys through the melting-point. Surface Science, 717. https://doi.org/10.1016/j.susc.2021.122008
- Xiang, F., Maisel, S., Beniwal, S., Akhmetov, V., Ruppenstein, C., Devarajulu, M.,... Maier, S. (2022). Planar π-extended cycloparaphenylenes featuring an all-armchair edge topology. Nature Chemistry, 1^4(8), 871-876. https://doi.org/10.1038/s41557-022-00968-3
- Yang, T., Yang, J., Deng, X., Franz, E., Fromm, L., Taccardi, N.,... Libuda, J. (2022). Modifying the Electrocatalytic Selectivity of Oxidation Reactions with Ionic Liquids. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.202202957
- Zhou, Z., Zhu, Y., Wei, Z., Bergner, J., Neiß, C., Doloczki, S.,... Petrukhina, M.A. (2022). Reversible structural rearrangement of pi-expanded cyclooctatetraene upon two-fold reduction with alkali metals. Chemical Communications, 58, 3206-3209. https://doi.org/10.1039/d2cc00218c
2021
- Blaumeiser, D., Schuschke, C., Fromm, L., Taccardi, N., Schötz, S., Eschenbacher, R.,... Libuda, J. (2021). CO Permeability and Wetting Behavior of Ionic Liquids on Pt(111): An IRAS and PM-IRAS Study from Ultrahigh Vacuum to Ambient Pressure. Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.1c04043
- Fauser, S., Trushin, E., Neiß, C., & Görling, A. (2021). Chemical accuracy with σ-functionals for the Kohn-Sham correlation energy optimized for different input orbitals and eigenvalues. Journal of Chemical Physics, 155(13). https://doi.org/10.1063/5.0059641
- Friedrich, A., Pahl, J., Eyselein, J., Langer, J., van Eikema Hommes, N., Görling, A., & Harder, S. (2021). Magnesium-halobenzene bonding: mapping the halogen sigma-hole with a Lewis-acidic complex. Chemical Science, 12(7), 2410-2418. https://doi.org/10.1039/d0sc06321e
- Gasparini, N., Camargo, F.V., Frühwald, S., Nagahara, T., Classen, A., Roland, S.,... Brabec, C. (2021). Adjusting the energy of interfacial states in organic photovoltaics for maximum efficiency. Nature Communications, 12(1). https://doi.org/10.1038/s41467-021-22032-3
- Haines, P., Kaur, R., Martin, M., Minameyer, M., Frühwald, S., Bönisch, S.,... Guldi, D.M. (2021). Screening Nanographene-Mediated Inter(Porphyrin) Communication to Optimize Inter(Porphyrin–Fullerene) Forces. Advanced Energy Materials. https://doi.org/10.1002/aenm.202100158
- Hohner, C., Fromm, L., Schuschke, C., Taccardi, N., Xu, T., Wasserscheid, P.,... Libuda, J. (2021). Adsorption Motifs and Molecular Orientation at the Ionic Liquid/Noble Metal Interface: [C(2)C(1)Im][NTf2] on Pt(111). Langmuir, 37(43), 12596-12607. https://doi.org/10.1021/acs.langmuir.1c01900
- Plass, F., Bönisch, S., Held, F., Ullrich, T., Fischer, F., Guryev, A.,... Tsogoeva, S. (2021). Controlling and Fine-Tuning Charge-Transfer Emission in 2,6-Dicyanoaniline Multichromophores Prepared through Domino Reactions: Entry to a Potentially New Class of OLEDs. Journal of Organic Chemistry. https://doi.org/10.1021/acs.joc.0c02944
- Reger, D., Haines, P., Amsharov, K., Schmidt, J.A., Ullrich, T., Bönisch, S.,... Jux, N. (2021). A Family of Superhelicenes: Easily Tunable, Chiral Nanographenes by Merging Helicity with Planar pi Systems. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.202103253
- Schuschke, C., Fromm, L., Träg, J., Stumm, C., Hohner, C., Eschenbacher, R.,... Libuda, J. (2021). A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of [C4C1Pyr][NTf2] on Pd Single Crystals and Nanoparticles. Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.1c02131
- Steiner, C., Fromm, L., Gebhardt, J., LIU, Y., Heidenreich, A., Hammer, N.,... Maier, S. (2021). Host guest chemistry and supramolecular doping in triphenylamine-based covalent frameworks on Au(111). Nanoscale, 13(21), 9798-9807. https://doi.org/10.1039/d0nr09140e
- Trushin, E., & Görling, A. (2021). Numerically stable optimized effective potential method with standard Gaussian basis sets. Journal of Chemical Physics, 155(5). https://doi.org/10.1063/5.0056431
- Trushin, E., Thierbach, A., & Görling, A. (2021). Toward chemical accuracy at low computational cost: Density-functional theory with σ-functionals for the correlation energy. Journal of Chemical Physics, 154(1). https://doi.org/10.1063/5.0026849
- Wittkämper, H., Maisel, S., Moritz, M., Grabau, M., Görling, A., Steinrück, H.-P., & Papp, C. (2021). Surface oxidation-induced restructuring of liquid Pd-Ga SCALMS model catalysts. Physical Chemistry Chemical Physics. https://doi.org/10.1039/d1cp02458b
- Wonglakhon, T., Maisel, S., Görling, A., & Zahn, D. (2021). An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys. Journal of Chemical Physics, 154(1). https://doi.org/10.1063/5.0031185
2020
- Amsharov, K., Sharapa, D.I., Vasilyev, O.A., Martin, O., Hauke, F., Görling, A.,... Hirsch, A. (2020). Fractal-seaweeds type functionalization of graphene. Carbon. https://doi.org/10.1016/j.carbon.2019.11.008
- Bertram, M., Waidhas, F., Jevric, M., Fromm, L., Schuschke, C., Kastenmeier, M.,... Libuda, J. (2020). Norbornadiene photoswitches anchored to well-defined oxide surfaces: From ultrahigh vacuum into the liquid and the electrochemical environment. Journal of Chemical Physics, 152(4). https://doi.org/10.1063/1.5137897
- Cao, Y., Wähler, T., Park, H., Will, J., Prihoda, A., Moses Badlyan, N.,... Bachmann, J. (2020). Area-Selective Growth of HfS(2)Thin Films via Atomic Layer Deposition at Low Temperature. Advanced Materials Interfaces, 7(23). https://doi.org/10.1002/admi.202001493
- Cao, Y., Wähler, T., Park, H., Will, J., Prihoda, A., Moses Badlyan, N.,... Bachmann, J. (2020). Area-Selective Growth of HfS(2)Thin Films via Atomic Layer Deposition at Low Temperature. Advanced Materials Interfaces, 7(23). https://doi.org/10.1002/admi.202001493
- Erhard, J., Fauser, S., Moerman, E., Kalaß, S., Trushin, E., & Görling, A. (2020). Lieb-Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem. Faraday Discussions, 224(0), 79-97. https://doi.org/10.1039/d0fd00047g
- Kivala, M., Ascherl, J., Neiß, C., Vogel, A., Graf, J., Rominger, F.,... Görling, A. (2020). Phosphorus-Containing Dibenzonaphthanthrenes: Electronic Fine Tuning of Polycyclic Aromatic Hydrocarbons through Organophosphorus Chemistry. Chemistry - A European Journal. https://doi.org/10.1002/chem.202002872
- Lloret, V., Nuin, E., Kohring, M., Wild, S., Löffler, M., Neiß, C.,... Hirsch, A. (2020). Noncovalent Functionalization and Passivation of Black Phosphorus with Optimized Perylene Diimides for Hybrid Field Effect Transistors. Advanced Materials Interfaces. https://doi.org/10.1002/admi.202001290
- Lungerich, D., Hitzenberger, J., Ruppel, M., Döpper, T., Witt, M., Ivanovic-Burmazovic, I.,... Drewello, T. (2020). Gas-Phase Transformation of Fluorinated Benzoporphyrins to Porphyrin-Embedded Conical Nanocarbons. Chemistry - A European Journal. https://doi.org/10.1002/chem.202002638
- Minameyer, M., Xu, Y., Frühwald, S., Görling, A., von Delius, M., & Drewello, T. (2020). Investigation of Cycloparaphenylenes (CPPs) and their Noncovalent Ring-in-Ring and Fullerene-in-Ring Complexes by (Matrix-Assisted) Laser Desorption/Ionization and Density Functional Theory. Chemistry - A European Journal. https://doi.org/10.1002/chem.202001503
- Thierbach, A., & Görling, A. (2020). Analytic energy gradients for the exact exchange Kohn-Sham method. Journal of Chemical Physics, 152(11), 114113-. https://doi.org/10.1063/1.5142711
- Thierbach, A., & Görling, A. (2020). Analytic energy gradients for the self-consistent direct random phase approximation. Journal of Chemical Physics, 153(13). https://doi.org/10.1063/5.0021809
- Vines, F., & Görling, A. (2020). Explaining Cu@Pt Bimetallic Nanoparticles Activity Based on NO Adsorption. Chemistry - A European Journal, 26(50), 11478-11491. https://doi.org/10.1002/chem.201905672
- Waidhas, F., Haschke, S., Khanipourmehrin, P., Fromm, L., Görling, A., Bachmann, J.,... Libuda, J. (2020). Secondary Alcohols as Rechargeable Electrofuels: Electrooxidation of Isopropyl Alcohol at Pt Electrodes. ACS Catalysis, 10(12), 6831-6842. https://doi.org/10.1021/acscatal.0c00818
- Wittkämper, H., Maisel, S., Wu, M., Frisch, J., Wilks, R.G., Grabau, M.,... Papp, C. (2020). Oxidation induced restructuring of Rh-Ga SCALMS model catalyst systems. Journal of Chemical Physics, 153(10), 104702-. https://doi.org/10.1063/5.0021647
- Yang, Z., Fromm, L., Sander, T., Gebhardt, J., Schaub, T.A., Görling, A.,... Maier, S. (2020). On-Surface Assembly of Hydrogen- and Halogen-Bonded Supramolecular Graphyne-Like Networks. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.201916708
- Yang, Z., Sander, T., Gebhardt, J., Schaub, T.A., Schonamsgruber, J., Soni, H.,... Maier, S. (2020). Metalated Graphyne-Based Networks as Two-Dimensional Materials: Crystallization, Topological Defects, Delocalized Electronic States, and Site-Specific Doping. ACS nano, 14(12), 16887-16896. https://doi.org/10.1021/acsnano.0c05865
- Zhou, Z., Zhu, Y., Wei, Z., Bergner, J., Neiß, C., Doloczki, S.,... Petrukhina, M.A. (2020). Reduction of π-Expanded Cyclooctatetraene with Lithium: Stabilization of the Tetra-Anion through Internal Li+ Coordination. Angewandte Chemie International Edition, 60(7), 3510-3514. https://doi.org/10.1002/anie.202013353