Publications

2026

• Hsieh TE., Moritz M., Mölkner A., Wichmann C., Frisch J., Steffen J., Parker CJ., Krishnamurthi V., Daeneke T., Steinrück HP., Görling A., Papp C., Bär M.:
  Surface properties of Ga–Cu based liquid-metal alloys: impact of Cu dilution, topography, and alloy liquefaction
  In: RSC Applied Interfaces (2026)
  ISSN: 2755-3701
  DOI: 10.1039/d5lf00335k

2025

• Danisman B., Yang J., Zhang GR., Brummel O., Kovács MM., Dworschak D., Steffen J., Ledendecker M., Görling A., Mayrhofer K., Libuda J., Etzold B.:
  The Influence of Ionic Liquid Modification on the Restructuring of Trimetallic PtNiMo/C Catalysts During Conditioning
  In: ChemElectroChem (2025)
  ISSN: 2196-0216
  DOI: 10.1002/celc.202400603
• Egger F., Mölkner A., Steffen J., Taccardi N., Raman N., Zobel M., Görling A., Wasserscheid P., Haumann M.:
  Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Propane Dehydrogenation–Intermetallic Phases and Liquid Alloys Studied by Pair Distribution Function Analysis and Density Functional Theory
  In: Advanced Science (2025)
  ISSN: 2198-3844
  DOI: 10.1002/advs.202511498
• Erhard J., Trushin E., Görling A.:
  Kohn-Sham inversion for open-shell systems
  In: Journal of Chemical Physics 162 (2025), Article No.: 034116
  ISSN: 0021-9606
  DOI: 10.1063/5.0239422
• Fauser S., Trushin E., Görling A.:
  Highly precise values for the energy ratios underlying the Lieb-Oxford bound and the convexity conjecture for the adiabatic connection
  In: Journal of Chemical Physics 162 (2025), Article No.: 164108
  ISSN: 0021-9606
  DOI: 10.1063/5.0263582
• Goychuk I., Panchenko A., Shahzad A., Fauser S., Neiß C., Götz K., Vogel C., Weißer M., Hakim B., Embs JP., Englhard J., Bachmann J., Hildebrand H., Denisov N., Schmuki P., Görling A., Unruh T.:
  Effects of isotope and chemical incoherence on self-diffusion of atoms in liquid alloys of gallium with isotopes of nickel: Experiments based on quasielastic neutron scattering versus molecular dynamics simulations
  In: Physical Review B 111 (2025), Article No.: 064302
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.111.064302
• Henseler J., Schärfe T., Steffen J., Görling A., Geißelbrecht M., Wasserscheid P.:
  Detailed analysis of coke precursor formation in catalytic perhydro benzyltoluene dehydrogenation processes
  In: Fuel 398 (2025), Article No.: 135500
  ISSN: 0016-2361
  DOI: 10.1016/j.fuel.2025.135500
• Kinzelmann M., Fröhlich N., Gnannt F., Borstelmann J., Frühwald S., Oleszak C., Jux N., Görling A., Kivala M., Drewello T.:
  Supramolecular complexation of C60 and C70 by helical nanographene incorporating N-heterotriangulene and hexabenzocoronene subunits
  In: RSC Advances 15 (2025), p. 3250-3258
  ISSN: 2046-2069
  DOI: 10.1039/d4ra07837c
• Knörr L., Bühlmeyer H., Steffen J., Trzeciak S., Hauner J., Zahn D., Görling A., Libuda J.:
  Structure Formation in the Wetting Layer of a Carbonyl-Functionalized Ionic Liquid on Au(111): How to Control the Functional Group?
  In: ChemPhysChem (2025)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202500229
• Madubuko N., Hsieh TE., Vorlaufer N., Carl S., Steffen J., Mölkner A., Taccardi N., Frisch J., Wilks RG., Will J., Haumann M., Görling A., Spiecker E., Felfer P., Bär M., Wasserscheid P.:
  Reductive Treatment of Ga-Pt-Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Propane Dehydrogenation
  In: ACS Catalysis (2025), p. 12436-12449
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.5c01463
• Mandalia R., Fauser S., Trushin E., Görling A.:
  Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities
  In: Journal of Chemical Physics 162 (2025), Article No.: 184106
  ISSN: 0021-9606
  DOI: 10.1063/5.0267912
• Mandalia R., Trushin E., Stein F., Kühne TD., Görling A.:
  Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K
  In: Journal of Chemical Physics 163 (2025), Article No.: 224115
  ISSN: 0021-9606
  DOI: 10.1063/5.0304890
• Mayer S., Franz E., Rossetto G., Lahn L., Steffen J., Görling A., Kasian O., Brummel O., Libuda J., Vogel N.:
  Self-Assembled Monolayers from Triethoxysilanes: Influence of Water Content and Chemical Structure on Formation Kinetics and Morphology
  In: Langmuir 41 (2025), p. 29265-29277
  ISSN: 0743-7463
  DOI: 10.1021/acs.langmuir.5c03901
• Mohammad S., Bisht N., Kannan A., Brandmeier A., Neiß C., Görling A., Stöhr M., Maier S.:
  Pyridyl-functionalized tripod molecules on Au(111): Interplay between H-bonding and metal coordination
  In: Surface Science 755 (2025), Article No.: 122701
  ISSN: 0039-6028
  DOI: 10.1016/j.susc.2025.122701
• Muth M., Shaker M., Steffen J., Wolfram A., Steinbach S., Gazetas LP., Jux N., Görling A., Steinrück HP., Lytken O.:
  Coverage- and Temperature-Dependent Rates of Metalation, Ring Fusion, and Polymerization of Benzoporphyrins on Cu(111)
  In: Chemistry - A European Journal 31 (2025), Article No.: e202500998
  ISSN: 0947-6539
  DOI: 10.1002/chem.202500998
• Peirow Asfia M., Steffen J., Cuomo A., Sajevic U., Görling A., Mayrhofer KJ., Nikolaienko P.:
  Tailoring the Electrochemical Interface for 5-Hydroxymethylfurfural Hydrodimerization Using Single and Gemini Quaternary Ammonium Surfactants
  In: ACS Sustainable Chemistry & Engineering 13 (2025), p. 17151-17160
  ISSN: 2168-0485
  DOI: 10.1021/acssuschemeng.5c04330
• Shaker M., Muth M., Steffen J., Ceccatto Dos Santos A., Jaekel S., Adhikari R., Gazetas P., Oleszak C., de Siervo A., Jux N., Görling A., Lytken O., Steinrück HP.:
  Coverage- and temperature-induced self-metalation of tetraphenyltransdibenzoporphyrin on Cu(111)
  In: Journal of Physics: Condensed Matter 37 (2025)
  ISSN: 0953-8984
  DOI: 10.1088/1361-648X/ad92d2
• Shaker M., Muth M., Steffen J., Ceccatto dos Santos A., Gazetas LP., Oleszak C., de Siervo A., Jux N., Görling A., Steinrück HP., Lytken O.:
  Site Preferences of Copper and Cobalt Monobenzo Porphyrins in a Trans-Dibenzo Adsorption Structure on Cu(111)
  In: ChemPhysChem 26 (2025), Article No.: e202500524
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202500524
• Soegaard A., Hsieh TE., Steffen J., Carl S., Wu M., Raed Ramzi Y., Maisel S., Will J., Efimenko A., Gorgoi M., Wilks RG., Frisch J., Taccardi N., Haumann M., Spiecker E., Görling A., Bär M., Wasserscheid P.:
  Single Atom Sites in Ga-Ni Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Selective Ethylene Oligomerization
  In: ChemPhysChem (2025)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202400651
• Steffen J., Shaker M., Muth M., Steinbach S., Gazetas P., Oleszak C., Jux N., Görling A., Steinrück HP., Lytken O.:
  Using Steric Repulsion to Reduce the Coordination of Metal Centers in Adsorbed Transdibenzoporphyrins
  In: Journal of Physical Chemistry C 129 (2025), p. 12391-12404
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.5c01988
• Thiel D., Gotfredsen H., Greißel P., Chen L., Krug M., Papadopoulos I., Ferguson MJ., Torres T., Clark T., Neiß C., Görling A., Nielsen MB., Tykwinski RR., Guldi DM.:
  Interplay between Through-Space and Through-Bond Electronic Coupling in Singlet Fission
  In: Journal of the American Chemical Society 147 (2025), p. 32124-32144
  ISSN: 0002-7863
  DOI: 10.1021/jacs.5c10672
• Trushin E., Fauser S., Mölkner A., Erhard J., Görling A.:
  Accurate Correlation Potentials from the Self-Consistent Random Phase Approximation
  In: Physical Review Letters 134 (2025), Article No.: 016402
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.134.016402
• Trushin E., Fauser S., Mölkner A., Erhard J., Görling A.:
  Trushin et al. Reply
  In: Physical Review Letters 135 (2025), p. 019602-
  ISSN: 0031-9007
  DOI: 10.1103/qhr1-788v
• Trushin E., Görling A.:
  Improving Exchange-Correlation Potentials of Standard Density Functionals with the Optimized-Effective-Potential Method for Higher Accuracy of Excitation Energies
  In: Journal of Chemical Theory and Computation (2025)
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.4c01477
• Trushin E., Mandalia R., Görling A.:
  Analyzing the response of exchange–correlation potentials of chain-like molecules to electric fields by Kohn–Sham inversion and evaluation of the response within the random phase approximation
  In: Journal of Chemical Physics 163 (2025), Article No.: 244115
  ISSN: 0021-9606
  DOI: 10.1063/5.0294687
• Zhu Y., Borstelmann J., Neiß C., Wei Z., Görling A., Kivala M., Petrukhina MA.:
  Stepwise reduction of an asymmetric π-expanded pyracylene towards the crystalline radical trianion
  In: Chemical Science (2025)
  ISSN: 2041-6520
  DOI: 10.1039/d4sc08255a

2024

• Bühlmeyer H., Knörr L., Steffen J., Eschenbacher R., Hauner J., Görling A., Libuda J.:
  Adsorption and Thermal Evolution of the Carbonyl-functionalized Ionic Liquid [5-oxo-C6C1Im][NTf2] on Pt(111): A Combined IRAS, STM, and DFT Study
  In: Chemistry - A European Journal (2024)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202403900
• Eschenbacher R., Hemauer F., Franz E., Leng A., Schwaab V., Waleska-Wellnhofer N., Freiberger EM., Fromm L., Xu T., Görling A., Hirsch A., Steinrück HP., Papp C., Brummel O., Libuda J.:
  Au-Catalyzed Energy Release in a Molecular Solar Thermal (MOST) System: A Combined Liquid-Phase and Surface Science Study
  In: Chemphotochem 8 (2024), Article No.: e202300155
  ISSN: 2367-0932
  DOI: 10.1002/cptc.202300155
• Eschenbacher R., Steffen J., Farrugia K., Taccardi N., Wasserscheid P., Görling A., Libuda J.:
  Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111)
  In: Surface Science 743 (2024), Article No.: 122453
  ISSN: 0039-6028
  DOI: 10.1016/j.susc.2024.122453
• Fan Q., Ruan Z., Werner S., Naumann T., Bolat R., Martinez-Castro J., Koehler T., Vollgraff T., Hieringer W., Mandalia R., Neiß C., Görling A., Tautz FS., Sundermeyer J., Gottfried JM.:
  Bottom-up Synthesis and Characterization of Porous 12-Atom-Wide Armchair Graphene Nanoribbons
  In: Nano Letters (2024)
  ISSN: 1530-6984
  DOI: 10.1021/acs.nanolett.4c01106
• Fauser S., Drontschenko V., Ochsenfeld C., Görling A.:
  Accurate NMR Shieldings with σ-Functionals
  In: Journal of Chemical Theory and Computation (2024)
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.4c00512
• Fauser S., Förster A., Redeker L., Neiß C., Erhard J., Trushin E., Görling A.:
  Basis Set Requirements of σ-Functionals for Gaussian- and Slater-Type Basis Functions and Comparison with Range-Separated Hybrid and Double Hybrid Functionals
  In: Journal of Chemical Theory and Computation 20 (2024), p. 2404-2422
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.3c01132
• Fickenscher G., Steffen J., Görling A., Libuda J.:
  Atomic Layer Deposition of HfS2 on Functionalized Self-Assembled Monolayers on Ordered Oxide Surfaces: A Model Study under UHV Conditions
  In: Journal of Physical Chemistry C 128 (2024), p. 798-809
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.3c06772
• Freiberger EM., Steffen J., Waleska-Wellnhofer N., Hemauer F., Schwaab V., Görling A., Steinrück HP., Papp C.:
  Bromination of 2D materials
  In: Nanotechnology 35 (2024), Article No.: 145703
  ISSN: 0957-4484
  DOI: 10.1088/1361-6528/ad1201
• Fusek L., Briega-Martos V., Minichová M., Fromm L., Franz E., Yang J., Görling A., Mayrhofer KJ., Wasserscheid P., Cherevko S., Brummel O., Libuda J.:
  Toward High-Energy-Density Fuels for Direct Liquid Organic Hydrogen Carrier Fuel Cells: Electrooxidation of 1-Cyclohexylethanol
  In: Journal of Physical Chemistry Letters 15 (2024), p. 2529-2536
  ISSN: 1948-7185
  DOI: 10.1021/acs.jpclett.3c03331
• Geue N., Freiberger M., Frühwald S., Görling A., Drewello T., Barran PE.:
  Conformational Landscapes and Energetics of Carbon Nanohoops and their Ring-in-Ring Complexes
  In: Journal of Physical Chemistry Letters (2024), p. 6805-6811
  ISSN: 1948-7185
  DOI: 10.1021/acs.jpclett.4c01270
• Harrer S., Schühle JD., Neiß C., Günthert M., Mittmann L., Reule A., Leitner J., Rominger F., Görling A., Kivala M.:
  Structural and Electronic Impacts of the Axial Substitution at the Phosphorus Center of C(sp3)-Bridged P-Heterotriangulenes
  In: European Journal of Organic Chemistry (2024)
  ISSN: 1434-193X
  DOI: 10.1002/ejoc.202400368
• Hauner J., Bühlmeyer H., Steffen J., Trzeciak S., Taccardi N., Wasserscheid P., Zahn D., Görling A., Libuda J.:
  Temperature-Dependent Structure Formation in the Wetting Layer of the Ionic Liquid [C2C1Im][OTf] on Au(111)
  In: Journal of Physical Chemistry C 128 (2024), p. 3894-3906
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.3c06299
• Moritz M., Maisel S., Raman N., Wittkämper H., Wichmann C., Grabau M., Kahraman D., Steffen J., Taccardi N., Görling A., Haumann M., Wasserscheid P., Steinrück HP., Papp C.:
  Supported Catalytically Active Liquid Metal Solutions: Liquid Metal Catalysis with Ternary Alloys, Enhancing Activity in Propane Dehydrogenation
  In: ACS Catalysis 14 (2024), p. 6440-6450
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.4c01282
• Schwaab V., Hemauer F., Steffen J., Waleska-Wellnhofer N., Marie Freiberger E., Steinmetz M., Görling A., Wasserscheid P., Steinrück HP., Papp C.:
  Model Catalytic Studies on the Thermal Dehydrogenation of the Benzaldehyde/Cyclohexylmethanol LOHC System on Pt(111)
  In: Chemistry - A European Journal (2024)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202402793
• Shahzad A., Yang F., Steffen J., Neiß C., Panchenko A., Götz K., Vogel C., Weißer M., Embs JP., Petry W., Lohstroh W., Görling A., Goychuk I., Unruh T.:
  Atomic diffusion in liquid gallium and gallium-nickel alloys probed by quasielastic neutron scattering and molecular dynamic simulations
  In: Journal of Physics: Condensed Matter 36 (2024), Article No.: 175403
  ISSN: 0953-8984
  DOI: 10.1088/1361-648X/ad1e9f
• Trushin E., Erhard J., Görling A.:
  Violations of the v -representability condition underlying Kohn-Sham density-functional theory
  In: Physical Review A 110 (2024), Article No.: L020802
  ISSN: 1050-2947
  DOI: 10.1103/PhysRevA.110.L020802
• Wonglakhon T., Maisel S., Görling A., Zahn D.:
  Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations
  In: Crystals 14 (2024), Article No.: 592
  ISSN: 2073-4352
  DOI: 10.3390/cryst14070592
• Xiang F., Bisht N., Da B., Mohammed M., Neiß C., Görling A., Maier S.:
  Intrinsically Patterned Two-Dimensional Transition Metal Halides
  In: ACS nano 18 (2024), p. 18870-18879
  ISSN: 1936-0851
  DOI: 10.1021/acsnano.3c09580
• Zhu Y., Borstelmann J., Bertleff O., Bergner J., Wei Z., Neiß C., Görling A., Kivala M., Petrukhina MA.:
  Unveiling the Multielectron Acceptor Properties of π-Expanded Pyracylene: Reversible Boat to Chair Conversion
  In: Journal of the American Chemical Society 146 (2024), p. 14715-14723
  ISSN: 1520-5126
  DOI: 10.1021/jacs.4c02314

2023

• Adhikari R., Massicot S., Fromm L., Talwar T., Gezmis A., Meusel M., Bayer A., Jaekel S., Maier F., Görling A., Steinrück HP.:
  Structure and Reactivity of the Ionic Liquid [C(1)C(1)Im][Tf2N] on Cu(111)
  In: Topics in Catalysis (2023)
  ISSN: 1022-5528
  DOI: 10.1007/s11244-023-01801-y
• Bühlmeyer H., Hauner J., Eschenbacher R., Steffen J., Trzeciak S., Taccardi N., Görling A., Zahn D., Wasserscheid P., Libuda J.:
  Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of [C2C1Im][OTf] on Au(111)
  In: Chemistry - A European Journal (2023)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202301328
• Freiberger EM., Steffen J., Waleska-Wellnhofer N., Harrer A., Hemauer F., Schwaab V., Görling A., Steinrück HP., Papp C.:
  Bromine Adsorption and Thermal Stability on Rh(111): A Combined XPS, LEED and DFT Study
  In: ChemPhysChem (2023)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202300510
• Freiberger M., Frühwald S., Minameyer M., Görling A., Drewello T.:
  New Insights into Ring-In-Ring Complexes of [n]Cycloparaphenylenes including the [12]Carbon Nanobelt
  In: Journal of Physical Chemistry A (2023)
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.3c05644
• Grasruck A., Parla G., Lou L., Langer J., Neiß C., Herrera A., Frieß S., Görling A., Schmid G., Dorta R.:
  Trapping of soluble, KCl-stabilized Cu(i) hydrides with CO2 gives crystalline formates
  In: Chemical Communications 59 (2023), p. 13879-13882
  ISSN: 1359-7345
  DOI: 10.1039/d3cc03033d
• Hilpert F., Liao PC., Franz E., Koch V., Fromm L., Topraksal E., Görling A., Smith AS., Barr M., Bachmann J., Brummel O., Libuda J.:
  Mechanistic Insight into Solution-Based Atomic Layer Deposition of CuSCN Provided by In Situ and Ex Situ Methods
  In: ACS Applied Materials and Interfaces (2023), p. 19536–19544
  ISSN: 1944-8244
  DOI: 10.1021/acsami.2c16943
• Hsieh TE., Maisel S., Wittkämper H., Frisch J., Steffen J., Wilks RG., Papp C., Görling A., Bär M.:
  Unraveling the Effect of Rh Isolation on Shallow d States of Gallium-Rhodium Alloys
  In: Journal of Physical Chemistry C (2023)
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.3c04350
• Kratzer E., Schötz S., Maisel S., Blaumeiser D., Khan Antara S., Ewald L., Dotzel D., Haumann M., Görling A., Korth W., Jess A., Retzer T.:
  Wilkinson-type catalysts in ionic liquids for hydrogenation of small alkenes: understanding and improving catalyst stability
  In: Catalysis: Science and Technology 13 (2023), p. 2053-2069
  ISSN: 2044-4753
  DOI: 10.1039/d2cy02058k
• Neiß C., Fauser S., Görling A.:
  Geometries and vibrational frequencies with Kohn-Sham methods using σ -functionals for the correlation energy
  In: Journal of Chemical Physics 158 (2023), Article No.: 044107
  ISSN: 0021-9606
  DOI: 10.1063/5.0129524
• Oschwald J., Reger D., Frühwald S., Warmbrunn V., Görling A., Jux N., Drewello T.:
  Experimental and Theoretical Structure Elucidation of the [2 : 1] Complex Ion of Carbo[n]helicene with n=6, 7 and 8 and Ag+
  In: ChemPhysChem (2023)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202300496
• Solymosi I., Neiß C., Maid H., Hampel F., Solymosi T., Görling A., Hirsch A., Perez-Ojeda ME.:
  Dictating Packing and Interactions of Perylene Bisimides within Cyclophane Structures in the Solid State
  In: ChemistrySelect 8 (2023)
  ISSN: 2365-6549
  DOI: 10.1002/slct.202300523
  URL: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/slct.202300523
• Wittkämper H., Hock R., Weißer M., Dallmann J., Vogel C., Raman N., Tacardi N., Haumann M., Wasserscheid P., Hsieh TE., Maisel S., Moritz M., Wichmann C., Frisch J., Gorgoi M., Wilks RG., Bär M., Wu M., Spiecker E., Görling A., Unruh T., Steinrück HP., Papp C.:
  Isolated Rh atoms in dehydrogenation catalysis
  In: Scientific Reports 13 (2023), p. 4458-
  ISSN: 2045-2322
  DOI: 10.1038/s41598-023-31157-y
• Wittkämper H., Hock R., Weißer M., Dallmann J., Vogel C., Raman N., Taccardi N., Haumann M., Wasserscheid P., Hsieh TE., Maisel S., Moritz M., Wichmann C., Frisch J., Gorgoi M., Wilks RG., Bär M., Wu M., Spiecker E., Görling A., Unruh T., Steinrück HP., Papp C.:
  Author Correction: Isolated Rh atoms in dehydrogenation catalysis (Scientific Reports, (2023), 13, 1, (4458), 10.1038/s41598-023-31157-y)
  In: Scientific Reports 13 (2023), Article No.: 9588
  ISSN: 2045-2322
  DOI: 10.1038/s41598-023-35778-1
• Wolf M., de Oliveira AL., Taccardi N., Maisel S., Heller M., Khan Antara S., Soegaard A., Felfer P., Görling A., Haumann M., Wasserscheid P.:
  Dry reforming of methane over gallium-based supported catalytically active liquid metal solutions
  In: Communications Chemistry 6 (2023), Article No.: 224
  ISSN: 2399-3669
  DOI: 10.1038/s42004-023-01018-w

2022

• Erhard J., Fauser S., Trushin E., Görling A.:
  Scaled σ -functionals for the Kohn-Sham correlation energy with scaling functions from the homogeneous electron gas
  In: Journal of Chemical Physics 157 (2022), Article No.: 114105
  ISSN: 0021-9606
  DOI: 10.1063/5.0101641
• Erhard J., Trushin E., Görling A.:
  Numerically stable inversion approach to construct Kohn-Sham potentials for given electron densities within a Gaussian basis set framework
  In: Journal of Chemical Physics 156 (2022), Article No.: 204124
  ISSN: 0021-9606
  DOI: 10.1063/5.0087356
• Eschenbacher R., Xu T., Franz E., Löw R., Moje T., Fromm L., Görling A., Brummel O., Herges R., Libuda J.:
  Triggering the energy release in molecular solar thermal systems: Norbornadiene-functionalized trioxatriangulen on Au(111)
  In: Nano Energy 95 (2022), Article No.: 107007
  ISSN: 2211-2855
  DOI: 10.1016/j.nanoen.2022.107007
• Fickenscher G., Fromm L., Görling A., Libuda J.:
  Atomic Layer Deposition of HfS2 on Oxide Interfaces: A Model Study on the Initial Nucleation Processes
  In: Journal of Physical Chemistry C 126 (2022), p. 21596-21605
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.2c06293
• Franz E., Krappmann D., Fromm L., Luchs T., Görling A., Hirsch A., Brummel O., Libuda J.:
  Electrocatalytic Energy Release of Norbornadiene-Based Molecular Solar Thermal Systems: Tuning the Electrochemical Stability by Molecular Design
  In: Chemsuschem (2022)
  ISSN: 1864-5631
  DOI: 10.1002/cssc.202201483
• Freiberger M., Minameyer M., Solymosi I., Frühwald S., Krug M., Xu Y., Hirsch A., Clark T., Guldi DM., von Delius M., Amsharov K., Görling A., Perez-Ojeda Rodriguez ME., Drewello T.:
  Two Rings Around One Ball: Stability and Charge Localization of [1 : 1] and [2 : 1] Complex Ions of [10]CPP and C60/70[*]
  In: Chemistry - A European Journal 29 (2022), Article No.: e202203734
  ISSN: 0947-6539
  DOI: 10.1002/chem.202203734
• Frisch S., Neiß C., Lindenthal S., Zorn NF., Rominger F., Görling A., Zaumseil J., Kivala M.:
  Tetra(peri-naphthylene)anthracene: A Near-IR Fluorophore with Four-Stage Amphoteric Redox Properties
  In: Chemistry - A European Journal (2022)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202203101
• Fusek L., Kastenmeier M., Franz E., Fromm L., Görling A., Brummel O., Libuda J.:
  Anchoring of porphyrins on atomically defined cobalt oxide: In-situ infrared spectroscopy at the electrified solid/liquid interface
  In: Surface Science 718 (2022), Article No.: 122013
  ISSN: 0039-6028
  DOI: 10.1016/j.susc.2021.122013
• Hemauer F., Bauer U., Fromm L., Weiß C., Leng A., Bachmann P., Düll F., Steinhauer J., Schwaab V., Grzonka R., Hirsch A., Görling A., Steinrück HP., Papp C.:
  Surface Chemistry of the Molecular Solar Thermal Energy Storage System 2,3-Dicyano-Norbornadiene/Quadricyclane on Ni(111)
  In: ChemPhysChem (2022)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202200199
• Kataev E., Fromm L., Tariq Q., Wechsler D., Williams FJ., Tsud N., Franchi S., Steinrück HP., Görling A., Lytken O.:
  Anchoring of phthalic acid on MgO(100)
  In: Surface Science 720 (2022), Article No.: 122007
  ISSN: 0039-6028
  DOI: 10.1016/j.susc.2021.122007
• Libuda J., Görling A.:
  Functional molecular structures on complex oxide surfaces
  In: Surface Science 729 (2022), Article No.: 122237
  ISSN: 0039-6028
  DOI: 10.1016/j.susc.2022.122237
• Nebauer J., Neiß C., Krug M., Vogel A., Fehn D., Ozaki S., Rominger F., Meyer K., Kamada K., Guldi DM., Görling A., Kivala M.:
  Oxidative Cyclodehydrogenation of Trinaphthylamine: Selective Formation of a Nitrogen-Centered Polycyclic pi-System Comprising 5-and 7-Membered Rings
  In: Angewandte Chemie International Edition 61 (2022)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202205287
• Poller MJ., Bönisch S., Bertleff B., Raabe JC., Görling A., Albert J.:
  Elucidating activating and deactivating effects of carboxylic acids on polyoxometalate-catalysed three-phase liquid–liquid-gas reactions
  In: Chemical Engineering Science 264 (2022), Article No.: 118143
  ISSN: 0009-2509
  DOI: 10.1016/j.ces.2022.118143
• Reichstein J., Schötz S., Macht M., Maisel S., Stockinger N., Cuadrado Collados C., Schubert K., Blaumeiser D., Wintzheimer S., Görling A., Thommes M., Zahn D., Libuda J., Bauer T., Mandel K.:
  Supraparticles for Bare-Eye H2 Indication and Monitoring: Design, Working Principle, and Molecular Mobility
  In: Advanced Functional Materials 32 (2022), Article No.: 2112379
  ISSN: 1616-301X
  DOI: 10.1002/adfm.202112379
  URL: https://onlinelibrary.wiley.com/doi/10.1002/adfm.202112379
• Schwer F., Zank S., Freiberger M., Kaur R., Frühwald S., Robertson CC., Görling A., Drewello T., Guldi DM., Von Delius M.:
  Synthesis and C 60Binding of Aza[10]CPP and N -Methylaza[10]CPP
  In: Organic Materials 4 (2022), p. 7-17
  ISSN: 2625-1825
  DOI: 10.1055/a-1814-7686
• Teale AM., Helgaker T., Savin A., Adamo C., Aradi B., Arbuznikov A., Ayers PW., Baerends EJ., Barone V., Calaminici P., Cances E., Carter EA., Chattaraj PK., Chermette H., Ciofini I., Crawford TD., De Proft F., Dobson JF., Draxl C., Frauenheim T., Fromager E., Fuentealba P., Gagliardi L., Galli G., Gao J., Geerlings P., Gidopoulos N., Gill PMW., Gori-Giorgi P., Görling A., Gould T., Grimme S., Gritsenko O., Jensen HJA., Johnson ER., Jones RO., Kaupp M., Koster AM., Kronik L., Krylov A., Kvaal S., Laestadius A., Levy M., Lewin M., Liu S., Loos PF., Maitra NT., Neese F., Perdew JP., Pernal K., Pernot P., Piecuch P., Rebolini E., Reining L., Romaniello P., Ruzsinszky A., Salahub DR., Scheffler M., Schwerdtfeger P., Staroverov VN., Sun J., Tellgren E., Tozer DJ., Trickey SB., Ullrich CA., Vela A., Vignale G., Wesolowski TA., Xu X., Yang W.:
  DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
  In: Physical Chemistry Chemical Physics 24 (2022), p. 28700-28781
  ISSN: 1463-9076
  DOI: 10.1039/d2cp02827a
• Vecera P., Chacón-Torres JC., Pichler T., Reich S., Soni H., Görling A., Edelthalhammer K., Peterlik H., Hauke F., Hirsch A.:
  Retraction Note: Precise determination of graphene functionalization by in situ Raman spectroscopy
  In: Nature Communications 13 (2022), Article No.: 6637
  ISSN: 2041-1723
  DOI: 10.1038/s41467-022-34281-x
• Wittkämper H., Maisel S., Moritz M., Grabau M., Görling A., Steinrück HP., Papp C.:
  Temperature-dependent XPS studies on Ga-In alloys through the melting-point
  In: Surface Science 717 (2022), Article No.: 122008
  ISSN: 0039-6028
  DOI: 10.1016/j.susc.2021.122008
• Xiang F., Maisel S., Beniwal S., Akhmetov V., Ruppenstein C., Devarajulu M., Dörr A., Papaianina O., Görling A., Amsharov K., Maier S.:
  Planar π-extended cycloparaphenylenes featuring an all-armchair edge topology
  In: Nature Chemistry 1^4 (2022), p. 871-876
  ISSN: 1755-4330
  DOI: 10.1038/s41557-022-00968-3
• Yang T., Yang J., Deng X., Franz E., Fromm L., Taccardi N., Liu Z., Görling A., Wasserscheid P., Brummel O., Libuda J.:
  Modifying the Electrocatalytic Selectivity of Oxidation Reactions with Ionic Liquids
  In: Angewandte Chemie International Edition (2022)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202202957
• Zhou Z., Zhu Y., Wei Z., Bergner J., Neiß C., Doloczki S., Görling A., Kivala M., Petrukhina MA.:
  Reversible structural rearrangement of pi-expanded cyclooctatetraene upon two-fold reduction with alkali metals
  In: Chemical Communications 58 (2022), p. 3206-3209
  ISSN: 1359-7345
  DOI: 10.1039/d2cc00218c

2021

• Blaumeiser D., Schuschke C., Fromm L., Taccardi N., Schötz S., Eschenbacher R., Bühlmeyer H., Xu T., Bauer T., Wasserscheid P., Görling A., Libuda J.:
  CO Permeability and Wetting Behavior of Ionic Liquids on Pt(111): An IRAS and PM-IRAS Study from Ultrahigh Vacuum to Ambient Pressure
  In: Journal of Physical Chemistry C (2021)
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.1c04043
• Fauser S., Trushin E., Neiß C., Görling A.:
  Chemical accuracy with σ-functionals for the Kohn-Sham correlation energy optimized for different input orbitals and eigenvalues
  In: Journal of Chemical Physics 155 (2021), Article No.: 134111
  ISSN: 0021-9606
  DOI: 10.1063/5.0059641
• Friedrich A., Pahl J., Eyselein J., Langer J., van Eikema Hommes N., Görling A., Harder S.:
  Magnesium-halobenzene bonding: mapping the halogen sigma-hole with a Lewis-acidic complex
  In: Chemical Science 12 (2021), p. 2410-2418
  ISSN: 2041-6520
  DOI: 10.1039/d0sc06321e
• Gasparini N., Camargo FV., Frühwald S., Nagahara T., Classen A., Roland S., Wadsworth A., Gregoriou VG., Chochos CL., Neher D., Salvador M., Baran D., McCulloch I., Görling A., Lüer L., Cerullo G., Brabec C.:
  Adjusting the energy of interfacial states in organic photovoltaics for maximum efficiency
  In: Nature Communications 12 (2021), Article No.: 1772
  ISSN: 2041-1723
  DOI: 10.1038/s41467-021-22032-3
• Haines P., Kaur R., Martin M., Minameyer M., Frühwald S., Bönisch S., Lungerich D., Hampel F., Görling A., Drewello T., Jux N., Guldi DM.:
  Screening Nanographene-Mediated Inter(Porphyrin) Communication to Optimize Inter(Porphyrin–Fullerene) Forces
  In: Advanced Energy Materials (2021)
  ISSN: 1614-6832
  DOI: 10.1002/aenm.202100158
• Hohner C., Fromm L., Schuschke C., Taccardi N., Xu T., Wasserscheid P., Görling A., Libuda J.:
  Adsorption Motifs and Molecular Orientation at the Ionic Liquid/Noble Metal Interface: [C(2)C(1)Im][NTf2] on Pt(111)
  In: Langmuir 37 (2021), p. 12596-12607
  ISSN: 0743-7463
  DOI: 10.1021/acs.langmuir.1c01900
• Plass F., Bönisch S., Held F., Ullrich T., Fischer F., Guryev A., Görling A., Kahnt A., Tsogoeva S.:
  Controlling and Fine-Tuning Charge-Transfer Emission in 2,6-Dicyanoaniline Multichromophores Prepared through Domino Reactions: Entry to a Potentially New Class of OLEDs
  In: Journal of Organic Chemistry (2021)
  ISSN: 0022-3263
  DOI: 10.1021/acs.joc.0c02944
• Reger D., Haines P., Amsharov K., Schmidt JA., Ullrich T., Bönisch S., Hampel F., Görling A., Nelson J., Jelfs KE., Guldi DM., Jux N.:
  A Family of Superhelicenes: Easily Tunable, Chiral Nanographenes by Merging Helicity with Planar pi Systems
  In: Angewandte Chemie International Edition (2021)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202103253
• Schuschke C., Fromm L., Träg J., Stumm C., Hohner C., Eschenbacher R., Grau S., Zahn D., Görling A., Bauer T., Libuda J.:
  A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of [C4C1Pyr][NTf2] on Pd Single Crystals and Nanoparticles
  In: Journal of Physical Chemistry C (2021)
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.1c02131
• Steiner C., Fromm L., Gebhardt J., LIU Y., Heidenreich A., Hammer N., Görling A., Kivala M., Maier S.:
  Host guest chemistry and supramolecular doping in triphenylamine-based covalent frameworks on Au(111)
  In: Nanoscale 13 (2021), p. 9798-9807
  ISSN: 2040-3364
  DOI: 10.1039/d0nr09140e
• Trushin E., Görling A.:
  Numerically stable optimized effective potential method with standard Gaussian basis sets
  In: Journal of Chemical Physics 155 (2021), Article No.: 054109
  ISSN: 0021-9606
  DOI: 10.1063/5.0056431
• Trushin E., Thierbach A., Görling A.:
  Toward chemical accuracy at low computational cost: Density-functional theory with σ-functionals for the correlation energy
  In: Journal of Chemical Physics 154 (2021), Article No.: 014104
  ISSN: 0021-9606
  DOI: 10.1063/5.0026849
• Wittkämper H., Maisel S., Moritz M., Grabau M., Görling A., Steinrück HP., Papp C.:
  Surface oxidation-induced restructuring of liquid Pd-Ga SCALMS model catalysts
  In: Physical Chemistry Chemical Physics (2021)
  ISSN: 1463-9076
  DOI: 10.1039/d1cp02458b
• Wonglakhon T., Maisel S., Görling A., Zahn D.:
  An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys
  In: Journal of Chemical Physics 154 (2021), Article No.: 014109
  ISSN: 0021-9606
  DOI: 10.1063/5.0031185

2020

• Amsharov K., Sharapa DI., Vasilyev OA., Martin O., Hauke F., Görling A., Soni H., Hirsch A.:
  Fractal-seaweeds type functionalization of graphene
  In: Carbon (2020)
  ISSN: 0008-6223
  DOI: 10.1016/j.carbon.2019.11.008
• Bertram M., Waidhas F., Jevric M., Fromm L., Schuschke C., Kastenmeier M., Görling A., Moth-Poulsen K., Brummel O., Libuda J.:
  Norbornadiene photoswitches anchored to well-defined oxide surfaces: From ultrahigh vacuum into the liquid and the electrochemical environment
  In: Journal of Chemical Physics 152 (2020), Article No.: 044708
  ISSN: 0021-9606
  DOI: 10.1063/1.5137897
• Cao Y., Wähler T., Park H., Will J., Prihoda A., Moses Badlyan N., Fromm L., Yokosawa T., Wang B., Guldi DM., Görling A., Maultzsch J., Unruh T., Spiecker E., Halik M., Libuda J., Bachmann J.:
  Area-Selective Growth of HfS(2)Thin Films via Atomic Layer Deposition at Low Temperature
  In: Advanced Materials Interfaces 7 (2020), Article No.: ARTN 2001493
  ISSN: 2196-7350
  DOI: 10.1002/admi.202001493
• Cao Y., Wähler T., Park H., Will J., Prihoda A., Moses Badlyan N., Fromm L., Yokosawa T., Wang B., Guldi DM., Görling A., Maultzsch J., Unruh T., Spiecker E., Halik M., Libuda J., Bachmann J.:
  Area-Selective Growth of HfS(2)Thin Films via Atomic Layer Deposition at Low Temperature
  In: Advanced Materials Interfaces 7 (2020), Article No.: ARTN 2001493
  ISSN: 2196-7350
  DOI: 10.1002/admi.202001493
• Erhard J., Fauser S., Moerman E., Kalaß S., Trushin E., Görling A.:
  Lieb-Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem
  In: Faraday Discussions 224 (2020), p. 79-97
  ISSN: 1359-6640
  DOI: 10.1039/d0fd00047g
• Kivala M., Ascherl J., Neiß C., Vogel A., Graf J., Rominger F., Oeser T., Hampel F., Görling A.:
  Phosphorus-Containing Dibenzonaphthanthrenes: Electronic Fine Tuning of Polycyclic Aromatic Hydrocarbons through Organophosphorus Chemistry
  In: Chemistry - A European Journal (2020)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202002872
• Lloret V., Nuin E., Kohring M., Wild S., Löffler M., Neiß C., Krieger M., Hauke F., Görling A., Weber HB., Abellán G., Hirsch A.:
  Noncovalent Functionalization and Passivation of Black Phosphorus with Optimized Perylene Diimides for Hybrid Field Effect Transistors
  In: Advanced Materials Interfaces (2020)
  ISSN: 2196-7350
  DOI: 10.1002/admi.202001290
• Lungerich D., Hitzenberger J., Ruppel M., Döpper T., Witt M., Ivanovic-Burmazovic I., Görling A., Jux N., Drewello T.:
  Gas-Phase Transformation of Fluorinated Benzoporphyrins to Porphyrin-Embedded Conical Nanocarbons
  In: Chemistry - A European Journal (2020)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202002638
• Minameyer M., Xu Y., Frühwald S., Görling A., von Delius M., Drewello T.:
  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
  In: Chemistry - A European Journal (2020)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202001503
• Thierbach A., Görling A.:
  Analytic energy gradients for the exact exchange Kohn-Sham method
  In: Journal of Chemical Physics 152 (2020), p. 114113-
  ISSN: 0021-9606
  DOI: 10.1063/1.5142711
• Thierbach A., Görling A.:
  Analytic energy gradients for the self-consistent direct random phase approximation
  In: Journal of Chemical Physics 153 (2020), Article No.: 134113
  ISSN: 0021-9606
  DOI: 10.1063/5.0021809
• Vines F., Görling A.:
  Explaining Cu@Pt Bimetallic Nanoparticles Activity Based on NO Adsorption
  In: Chemistry - A European Journal 26 (2020), p. 11478-11491
  ISSN: 0947-6539
  DOI: 10.1002/chem.201905672
• Waidhas F., Haschke S., Khanipourmehrin P., Fromm L., Görling A., Bachmann J., Katsounaros I., Mayrhofer K., Brummel O., Libuda J.:
  Secondary Alcohols as Rechargeable Electrofuels: Electrooxidation of Isopropyl Alcohol at Pt Electrodes
  In: ACS Catalysis 10 (2020), p. 6831-6842
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.0c00818
• Wittkämper H., Maisel S., Wu M., Frisch J., Wilks RG., Grabau M., Spiecker E., Bär M., Görling A., Steinrück HP., Papp C.:
  Oxidation induced restructuring of Rh-Ga SCALMS model catalyst systems
  In: Journal of Chemical Physics 153 (2020), p. 104702-
  ISSN: 0021-9606
  DOI: 10.1063/5.0021647
• Yang Z., Fromm L., Sander T., Gebhardt J., Schaub TA., Görling A., Kivala M., Maier S.:
  On-Surface Assembly of Hydrogen- and Halogen-Bonded Supramolecular Graphyne-Like Networks
  In: Angewandte Chemie International Edition (2020)
  ISSN: 1433-7851
  DOI: 10.1002/anie.201916708
• Yang Z., Sander T., Gebhardt J., Schaub TA., Schonamsgruber J., Soni H., Görling A., Kivala M., Maier S.:
  Metalated Graphyne-Based Networks as Two-Dimensional Materials: Crystallization, Topological Defects, Delocalized Electronic States, and Site-Specific Doping
  In: ACS nano 14 (2020), p. 16887-16896
  ISSN: 1936-0851
  DOI: 10.1021/acsnano.0c05865
• Zhou Z., Zhu Y., Wei Z., Bergner J., Neiß C., Doloczki S., Görling A., Kivala M., Petrukhina MA.:
  Reduction of π-Expanded Cyclooctatetraene with Lithium: Stabilization of the Tetra-Anion through Internal Li+ Coordination
  In: Angewandte Chemie International Edition 60 (2020), p. 3510-3514
  ISSN: 1433-7851
  DOI: 10.1002/anie.202013353

2019

• Bachmann P., Steinhauer J., Späth F., Düll F., Bauer U., Eschenbacher R., Hemauer F., Scheuermeyer M., Bösmann A., Büttner M., Neiß C., Görling A., Wasserscheid P., Steinrück HP., Papp C.:
  Dehydrogenation of the liquid organic hydrogen carrier system 2-methylindole/2-methylindoline/2-methyloctahydroindole on Pt(111)
  In: Journal of Chemical Physics 151 (2019), p. 144711-
  ISSN: 0021-9606
  DOI: 10.1063/1.5112835
• Bauer T., Agel F., Blaumeiser D., Maisel S., Görling A., Wasserscheid P., Libuda J.:
  Low-Temperature Synthesis of Oxides in Ionic Liquids: Ozone-Mediated Formation of Co3O4 Nanoparticles Monitored by In Situ Infrared Spectroscopy
  In: Advanced Materials Interfaces (2019), Article No.: 1900890
  ISSN: 2196-7350
  DOI: 10.1002/admi.201900890
• Bauer T., Maisel S., Blaumeiser D., Vecchietti J., Taccardi N., Wasserscheid P., Bonivardi A., Görling A., Libuda J.:
  Operando DRIFTS and DFT Study of Propane Dehydrogenation over Solid- and Liquid-Supported GaxPty Catalysts
  In: ACS Catalysis 9 (2019), p. 2842-2853
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.8b04578
• Bauer U., Fromm L., Weiß C., Bachmann P., Späth F., Düll F., Steinhauer J., Hieringer W., Görling A., Hirsch A., Steinrück HP., Papp C.:
  Controlled Catalytic Energy Release of the Norbornadiene/Quadricyclane Molecular Solar Thermal Energy Storage System on Ni(111)
  In: Journal of Physical Chemistry C 123 (2019), p. 7654-7664
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.8b03746
• Bauer U., Fromm L., Weiß C., Späth F., Bachmann P., Düll F., Steinhauer J., Matysik S., Pominov A., Görling A., Hirsch A., Steinrück HP., Papp C.:
  Surface chemistry of 2,3-dibromosubstituted norbornadiene/quadricyclane as molecular solar thermal energy storage system on Ni(111)
  In: Journal of Chemical Physics 150 (2019), Article No.: 184706
  ISSN: 0021-9606
  DOI: 10.1063/1.5095583
• Grau B., Bönisch S., Neuhauser A., Hampel F., Görling A., Tsogoeva S.:
  Facile Access to Challenging ortho-Terphenyls via Merging Two Multi-Step Domino Reactions in One-Pot: A Joint Experimental/Theoretical Study
  In: ChemCatChem (2019)
  ISSN: 1867-3880
  DOI: 10.1002/cctc.201900746
• Görling A.:
  Hierarchies of methods towards the exact Kohn-Sham correlation energy based on the adiabatic-connection fluctuation-dissipation theorem
  In: Physical Review B 99 (2019), Article No.: 235120
  ISSN: 2469-9950
  DOI: 10.1103/PhysRevB.99.235120
• Kettner M., Maisel S., Stumm C., Schwarz M., Schuschke C., Görling A., Libuda J.:
  Pd-Ga model SCALMS: Characterization and stability of Pd single atom sites
  In: Journal of Catalysis 369 (2019), p. 33-46
  ISSN: 0021-9517
  DOI: 10.1016/j.jcat.2018.10.027
• Raman N., Maisel S., Grabau M., Taccardi N., Debuschewitz J., Wolf M., Wittkämper H., Bauer T., Wu M., Haumann M., Papp C., Görling A., Spiecker E., Libuda J., Steinrück HP., Wasserscheid P.:
  Highly Effective Propane Dehydrogenation Using Ga-Rh Supported Catalytically Active Liquid Metal Solutions
  In: ACS Catalysis (2019), p. 9499-9507
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.9b02459
• Schuschke C., Hohner C., Jevric M., Petersen AU., Wang Z., Schwarz M., Kettner M., Waidhas F., Fromm L., Sumby CJ., Görling A., Brummel O., Moth-Poulsen K., Libuda J.:
  Solar energy storage at an atomically defined organic-oxide hybrid interface
  In: Nature Communications 10 (2019)
  ISSN: 2041-1723
  DOI: 10.1038/s41467-019-10263-4
• Schuschke C., Hohner C., Stumm C., Kettner M., Fromm L., Görling A., Libuda J.:
  Dynamic CO Adsorption and Desorption through the Ionic Liquid Layer of a Pt Model Solid Catalyst with Ionic Liquid Layers
  In: Journal of Physical Chemistry C (2019)
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.9b09128
• Späth F., Soni H., Steinhauer J., Düll F., Bauer U., Bachmann P., Hieringer W., Görling A., Steinrück HP., Papp C.:
  Oxygen Functionalization of Hexagonal Boron Nitride on Ni(111)
  In: Chemistry - A European Journal (2019)
  ISSN: 0947-6539
  DOI: 10.1002/chem.201901504
• Taccardi N., Grabau M., Debuschewltz J., Distaso M., Brandl M., Hock R., Maier F., Papp C., Erhard J., Neiß C., Peukert W., Görling A., Wolf M., Haumann M., Steinrück HP., Wasserscheid P.:
  Supported liquid metals - A new class of robust dehydrogenation catalysts
  12th Natural Gas Conversion Symposium 2019 (San Antonio, TX, 2. June 2019 - 6. June 2019)
  In: 12th Natural Gas Conversion Symposium 2019 2019
• Thierbach A., Schmidtel D., Görling A.:
  Robust and accurate hybrid random-phase-approximation methods
  In: Journal of Chemical Physics 151 (2019), Article No.: 144117
  ISSN: 0021-9606
  DOI: 10.1063/1.5120587
• Trushin E., Fromm L., Görling A.:
  Assessment of the exact-exchange-only Kohn-Sham method for the calculation of band structures for transition metal oxide and metal halide perovskites
  In: Physical Review B 100 (2019)
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.100.075205
• Waidhas F., Jevric M., Fromm L., Bertram M., Görling A., Moth-Poulsen K., Brummel O., Libuda J.:
  Electrochemically controlled energy storage in a norbornadiene-based solar fuel with 99% reversibility
  In: Nano Energy 63 (2019), Article No.: 103872
  ISSN: 2211-2855
  DOI: 10.1016/j.nanoen.2019.103872
• Wild S., Fickert M., Mitrovic A., Lloret Segura VJ., Neiß C., Alejandro Vidal-Moya J., Angel Rivero-Crespo M., Leyva-Perez A., Werbach K., Peterlik H., Grabau M., Wittkämper H., Papp C., Steinrück HP., Pichler T., Görling A., Hauke F., Abellan Saez G., Hirsch A.:
  Lattice Opening upon Bulk Reductive Covalent Functionalization of Black Phosphorus
  In: Angewandte Chemie International Edition 58 (2019), p. 5763-5768
  ISSN: 1433-7851
  DOI: 10.1002/anie.201811181

2018

• Bühringer M., Padberg K., Phleps D., Maid H., Placht C., Neiß C., Ferguson MJ., Görling A., Tykwinski R.:
  Double bonds? Studies on the barrier to rotation about the cumulenic C=C bonds of tetraaryl[n]cumulenes (n=3,5,7,9)
  In: Angewandte Chemie International Edition 57 (2018), p. 8321-8325
  ISSN: 1433-7851
  DOI: 10.1002/anie.201802137
• Keller N., Calik M., Sharapa D., Soni H., Zehetmaier PM., Rager S., Auras F., Jakowetz AC., Görling A., Clark T., Bein T.:
  Enforcing Extended Porphyrin J-Aggregate Stacking in Covalent Organic Frameworks.
  In: Journal of the American Chemical Society 140 (2018), p. 16544
  ISSN: 0002-7863
  DOI: 10.1021/jacs.8b08088
• Matysik S., Papp C., Görling A.:
  Solving the Puzzle of the Coexistence of Different Adsorption Geometries of Graphene on Ni(111)
  In: Journal of Physical Chemistry C 122 (2018), p. 26105-26110
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.8b09438
• Schuschke C., Schwarz M., Hohner C., Silva TN., Fromm L., Döpper T., Görling A., Libuda J.:
  Phosphonic Acids on an Atomically Defined Oxide Surface: The Binding Motif Changes with Surface Coverage
  In: Journal of Physical Chemistry Letters 9 (2018), p. 1937-1943
  ISSN: 1948-7185
  DOI: 10.1021/acs.jpclett.8b00668
• Soni H., Gebhardt J., Görling A.:
  Reactivity of Substrate-Supported Graphene: A Case Study of Hydrogenation
  In: Journal of Physical Chemistry C 122 (2018), p. 2761-2772
  ISSN: 1932-7447
• Trushin E., Görling A.:
  Assessment of quality and reliability of band structures from exact-exchange-only Kohn-Sham, hybrid, and GW methods
  In: European Physical Journal B 91 (2018), Article No.: ARTN 149
  ISSN: 1434-6028
  DOI: 10.1140/epjb/e2018-90256-8
• Trushin E., Görling A.:
  Spin-current density-functional theory for a correct treatment of spin-orbit interactions and its application to topological phase transitions
  In: Physical Review B 98 (2018), p. 205137
  ISSN: 2469-9950
  DOI: 10.1103/PhysRevB.98.205137
• Trushin E., Görling A.:
  Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature
  In: Physical Review Letters 120 (2018), p. 146401
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.120.146401
• Yang Z., Gebhardt J., Schaub T., Sander T., Schönamsgruber J., Soni H., Görling A., Kivala M., Maier S.:
  Two-dimensional delocalized states in organometallic bis-acetylide networks on Ag(111)
  In: Nanoscale 10 (2018), p. 3769-3776
  ISSN: 2040-3364
  DOI: 10.1039/C7NR08238J

2017

• Abellan Saez G., Ares P., Wild S., Nuin Pla NE., Neiß C., Rodriguez-San Miguel D., Segovia P., Gibaja C., Michel EG., Görling A., Hauke F., Gomez-Herrero J., Hirsch A., Zamora F.:
  Noncovalent Functionalization and Charge Transfer in Antimonene
  In: Angewandte Chemie International Edition 56 (2017), p. 14389-14394
  ISSN: 1433-7851
  DOI: 10.1002/anie.201702983
• Abellan Saez G., Neiß C., Lloret Segura VJ., Wild S., Chacón-Torres JC., Werbach K., Fedi F., Shiozawa H., Görling A., Peterlik H., Pichler T., Hauke F., Hirsch A.:
  Exploring the Formation of Black Phosphorus Intercalation Compounds with Alkali Metals
  In: Angewandte Chemie International Edition 56 (2017), p. 15267-15273
  ISSN: 1433-7851
  DOI: 10.1002/anie.201707462
• Bauer T., Hager V., Williams M., Laurin M., Döpper T., Görling A., Szesni N., Wasserscheid P., Haumann M., Libuda J.:
  Palladium-Mediated Ethylation of the Imidazolium Cation Monitored In Operando on a Solid Catalyst with Ionic Liquid Layer
  In: ChemCatChem 9 (2017), p. 109-113
  ISSN: 1867-3899
  DOI: 10.1002/cctc.201601222
• Bauer T., Voggenreiter M., Xu T., Wähler T., Agel F., Pohako-Esko K., Schulz P., Döpper T., Görling A., Polarz S., Wasserscheid P., Libuda J.:
  ZnO Nanoparticle Formation from the Molecular Precursor [MeZnOtBu](4) by Ozone Treatment in Ionic Liquids: in-situ Vibrational Spectroscopy in an Ultrahigh Vacuum Environment
  In: Zeitschrift für Anorganische und Allgemeine Chemie 643 (2017), p. 31-40
  ISSN: 0044-2313
  DOI: 10.1002/zaac.201600345
• Bauer T., Voggenreiter M., Xu T., Wähler T., Agel F., Pohako-Esko K., Schulz P., Döpper T., Görling A., Polarz S., Wasserscheid P., Libuda J.:
  ZnO Nanoparticle Formation from the Molecular Precursor [MeZnOtBu]4 by Ozone Treatment in Ionic Liquids: in-situ Vibrational Spectroscopy in an Ultrahigh Vacuum Environment
  In: Zeitschrift für Anorganische und Allgemeine Chemie 643 (2017), p. 31-40
  ISSN: 0044-2313
  DOI: 10.1002/zaac.201600345
• Bauer U., Mohr S., Döpper T., Bachmann P., Späth F., Düll F., Schwarz M., Brummel O., Fromm L., Pinkert U., Görling A., Hirsch A., Bachmann J., Steinrück HP., Libuda J., Papp C.:
  Catalytically Triggered Energy Release from Strained Organic Molecules: The Surface Chemistry of Quadricyclane and Norbornadiene on Pt(111)
  In: Chemistry - A European Journal 23 (2017), p. 1613-1622
  ISSN: 0947-6539
  DOI: 10.1002/chem.201604443
• Bock C., Gangajji P., Bönisch S., Bauer W., Hutterer C., Leidenberger M., Friedrich O., Marschall M., Kappes B., Görling A., Tsogoeva S.:
  Deeper Insight into the Six-Step Domino Reaction of Aldehydes with Malononitrile and Evaluation of Antiviral and Antimalarial Activities of the Obtained Bicyclic Products.
  In: ChemistryOpen 6 (2017), p. 364-374
  ISSN: 2191-1363
  DOI: 10.1002/open.201700005
• Gebhardt J., Bosch S., Hof F., Hauke F., Hirsch A., Görling A.:
  Selective reduction of SWCNTs-concepts and insights
  In: Journal of Materials Chemistry C 5 (2017), p. 3937-3947
  ISSN: 2050-7526
  DOI: 10.1039/c5tc01407g
• Gleichweit C., Neiß C., Maisel S., Bauer U., Späth F., Höfert O., Görling A., Steinrück HP., Papp C.:
  Surface Reaction of CO on Carbide-Modified Mo(110)
  In: Journal of Physical Chemistry C 121 (2017), p. 3133-3142
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.6b11950
• Grabau M., Erhard J., Taccardi N., Krick Calderon S., Wasserscheid P., Görling A., Steinrück HP., Papp C.:
  Spectroscopic Observation and Molecular Dynamics Simulation of Ga Surface Segregation in Liquid Pd-Ga Alloys
  In: Chemistry - A European Journal 23 (2017), p. 17701-17706
  ISSN: 0947-6539
  DOI: 10.1002/chem.201703627
• Mohr S., Schmitt T., Döpper T., Xiang F., Schwarz M., Görling A., Schneider MA., Libuda J.:
  Coverage-Dependent Anchoring of 4,4 '-Biphenyl Dicarboxylic Acid to CoO(111) Thin Films
  In: Langmuir 33 (2017), p. 4178-4188
  ISSN: 0743-7463
  DOI: 10.1021/acs.langmuir.7b00465
• Perdew JP., Yang W., Burke K., Yang Z., Gross EKU., Scheffler M., Scuseria GE., Henderson TM., Zhang IY., Ruzsinszky A., Peng H., Sun J., Trushin E., Görling A.:
  Understanding band gaps of solids in generalized Kohn-Sham theory
  In: Proceedings of the National Academy of Sciences of the United States of America 114 (2017), p. 2801-2806
  ISSN: 0027-8424
  DOI: 10.1073/pnas.1621352114
• Prenzel D., Sander T., Gebhardt J., Soni H., Hampel F., Görling A., Maier S., Tykwinski R.:
  Triethynylmethanol Derivatives: Stable Acetylenic Building Blocks for Surface Chemistry
  In: Chemistry - A European Journal 23 (2017), p. 1846-1852
  ISSN: 0947-6539
  DOI: 10.1002/chem.201604404
  URL: http://onlinelibrary.wiley.com/doi/10.1002/chem.201604404/abstract
• Schwarz M., Bachmann P., Nascimento Silva T., Mohr S., Scheuermeyer M., Späth F., Bauer U., Düll F., Steinhauer J., Hohner C., Döpper T., Noei H., Stierle A., Papp C., Steinrück HP., Wasserscheid P., Görling A., Libuda J.:
  Model Catalytic Studies of Novel Liquid Organic Hydrogen Carriers: Indole, Indoline and Octahydroindole on Pt(111)
  In: Chemistry - A European Journal 23 (2017), p. 14806-14818
  ISSN: 0947-6539
  DOI: 10.1002/chem.201702333
• Schwarz M., Mohr S., Xu T., Döpper T., Weiß C., Civale K., Hirsch A., Görling A., Libuda J.:
  Anchoring of a Carboxyl-Functionlized Norbornadiene Derivative to an Atomically-Defined Cobalt Oxide Surface
  In: Journal of Chemical Physics 121 (2017), p. 11508-11518
  ISSN: 0021-9606
  DOI: 10.1021/acs.jpcc.7b02620
• Späth F., Gebhardt J., Düll F., Bauer U., Bachmann P., Gleichweit C., Görling A., Steinrück HP., Papp C.:
  Hydrogenation and hydrogen intercalation of hexagonal boron nitride on Ni(111): reactivity and electronic structure
  In: 2D Materials 4 (2017), Article No.: 035026
  ISSN: 2053-1583
  DOI: 10.1088/2053-1583/aa7d6b
• Steiner C., Gebhardt J., Ammon MM., Yang Z., Heidenreich A., Hammer N., Görling A., Kivala M., Maier S.:
  Hierarchical on-surface synthesis and electronic structure of carbonyl-functionalized one- and two-dimensional covalent nanoarchitectures
  In: Nature Communications 8 (2017), Article No.: 14765
  ISSN: 2041-1723
  DOI: 10.1038/ncomms14765
  URL: http://www.nature.com/articles/ncomms14765?shunter=1489658587172
• Taccardi N., Grabau M., Debuschewitz J., Distaso M., Brandl M., Hock R., Maier F., Papp C., Erhard J., Neiß C., Peukert W., Görling A., Steinrück HP., Wasserscheid P.:
  Gallium-rich Pd-Ga phases as supported liquid metal catalysts
  In: Nature chemistry 9 (2017), p. 862-867
  ISSN: 1755-4349
  DOI: 10.1038/nchem.2822
• Thierbach A., Neiß C., Gallandi L., Marom N., Körzdörfer T., Görling A.:
  Accurate valence ionization energies from Kohn-Sham eigenvalues with the help of potential adjustors
  In: Journal of Chemical Theory and Computation 13 (2017), p. 4726-4740
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.7b00490

2016

• Abellan Saez G., Lloret Segura VJ., Mundloch U., Marcia M., Neiß C., Görling A., Varela M., Hauke F., Hirsch A.:
  Noncovalent Functionalization of Black Phosphorus
  In: Angewandte Chemie-International Edition 55 (2016), p. 14557 –14562
  ISSN: 1433-7851
  DOI: 10.1002/anie.201604784
• Bock C., Parameshwarappa G., Bönisch S., Neiß C., Bauer W., Hampel F., Görling A., Tsogoeva S.:
  Generation of Complex Azabicycles and Carbobicycles from Two Simple Compounds in a Single Operation through a Metal-Free Six-Step Domino Reaction
  In: Chemistry - A European Journal 22 (2016), p. 5189-5197
  ISSN: 0947-6539
  DOI: 10.1002/chem.201504798
• Brummel O., Besold D., Döpper T., Wu Y., Bochmann S., Lazzari F., Waidhas F., Bauer U., Bachmann P., Papp C., Steinrück HP., Görling A., Libuda J., Bachmann J.:
  Back Cover: Energy Storage in Strained Organic Molecules: (Spectro)Electrochemical Characterization of Norbornadiene and Quadricyclane (ChemSusChem 12/2016)
  In: ChemSusChem 9 (2016)
  ISSN: 1864-5631
  DOI: 10.1002/cssc.201600765
• Brummel O., Besold D., Döpper T., Wu Y., Bochmann S., Lazzari F., Waidhas F., Bauer U., Bachmann P., Papp C., Steinrück HP., Görling A., Libuda J., Bachmann J.:
  Energy Storage in Strained Organic Molecules: (Spectro)Electrochemical Characterization of Norbornadiene and Quadricyclane
  In: Chemsuschem 9 (2016), p. 1424-1432
  ISSN: 1864-5631
  DOI: 10.1002/cssc.201600127
• Erhard J., Bleiziffer P., Görling A.:
  Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability
  In: Physical Review Letters 117 (2016), Article No.: 143002
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.117.143002
• Mohr S., Döpper T., Xu T., Tariq Q., Lytken O., Laurin M., Steinrück HP., Görling A., Libuda J.:
  Organic linkers on oxide surfaces: Adsorption and chemical bonding of phthalic anhydride on MgO(100)
  In: Surface Science 646 (2016), p. 90-100
  ISSN: 0039-6028
  DOI: 10.1016/jsusc.2015.06.027
• Munoz-Galan H., Vines F., Gebhardt J., Görling A., Illas F.:
  The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches
  In: Theoretical Chemistry Accounts 135 (2016), Article No.: 165
  ISSN: 1432-881X
  DOI: 10.1007/s00214-016-1925-6
• Perea Ospina JD., Langner S., Salvador MF., Kontos J., Jarvas G., Winkler F., Machui F., Görling A., Dallos A., Ameri T., Brabec C.:
  Combined Computational Approach Based on Density Functional Theory and Artificial Neural Networks for Predicting the Solubility Parameters of Fullerenes
  In: Journal of Physical Chemistry B 120 (2016), p. 4431-4438
  ISSN: 1520-6106
  DOI: 10.1021/acs.jpcb.6b00787
• Trushin E., Betzinger M., Bluegel S., Görling A.:
  Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem
  In: Physical Review B - Condensed Matter and Materials Physics 94 (2016), Article No.: 075123
  ISSN: 1550-235X
  DOI: 10.1103/PhysRevB.94.075123
• Werner K., Mohr S., Schwarz M., Xu T., Amende M., Döpper T., Görling A., Libuda J.:
  Functionalized Porphyrins on an Atomically Defined Oxide Surface: Anchoring and Coverage-Dependent Reorientation of MCTPP on Co3O4(111)
  In: Journal of Physical Chemistry Letters 7 (2016), p. 555-560
  ISSN: 1948-7185
  DOI: 10.1021/acs.jpclett.5b02784

2015

• Betzinger M., Friedrich C., Görling A., Bluegel S.:
  Precise all-electron dynamical response functions: Application to COHSEX and the RPA correlation energy
  In: Physical Review B 92 (2015), p. 245101
  ISSN: 1098-0121
  DOI: 10.1103/PhysRevB.92.245101
• Franz M., Januszewski J., Wendinger D., Neiß C., Movsisyan LD., Hampel F., Anderson HL., Görling A., Tykwinski R.:
  Cumulene Rotaxanes: Stabilization and Study of [9]Cumulenes
  In: Angewandte Chemie International Edition 54 (2015), p. 6645-6649
  ISSN: 1433-7851
  DOI: 10.1002/anie.201501810
• Gleichweit C., Neiß C., Maisel S., Bauer U., Späth F., Höfert O., Vollnhals F., Drost M., Marbach H., Görling A., Steinrück HP., Papp C.:
  Comparative study of the carbide-modified surfaces C/Mo(110) and C/Mo(100) using high-resolution x-ray photoelectron spectroscopy
  In: Physical Review B 92 (2015), p. 014114
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.92.014114
• Görling A.:
  Exchange-correlation potentials with proper discontinuities for physically meaningful Kohn-Sham eigenvalues and band structures
  In: Physical Review B 91 (2015), p. 245120
  ISSN: 1098-0121
  DOI: 10.1103/PhysRevB.91.245120
• Görling A., Bleiziffer P., Krug M.:
  Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel
  In: Journal of Chemical Physics 142 (2015), p. 244108
  ISSN: 0021-9606
  DOI: 10.1063/1.4922517
• Görling A., Hieringer W., Nikiforidis I.:
  A computational study on possible active species in nickel(II)-catalyzed 1-butene dimerization in [BMIM](+)[AlCl4](-) ionic liquid solution
  In: Journal of Coordination Chemistry 68 (2015), p. 3362-3373
  ISSN: 0095-8972
  DOI: 10.1080/00958972.2015.1075015
• Kaftan A., Schönweiz A., Nikiforidis I., Hieringer W., Dyballa KM., Franke R., Görling A., Libuda J., Wasserscheid P., Laurin M., Haumann M.:
  Supported homogeneous catalyst makes its own liquid phase
  In: Journal of Catalysis 321 (2015), p. 32-38
  ISSN: 0021-9517
  DOI: 10.1016/j.jcat.2014.10.019
• Mohr S., Xu T., Döpper T., Laurin M., Görling A., Libuda J.:
  Molecular Orientation and Structural Transformations in Phthalic Anhydride Thin Films on MgO(100)/Ag(100)
  In: Langmuir 31 (2015), p. 7806-7814
  ISSN: 0743-7463
  DOI: 10.1021/acs.langmuir.5b01392
• Xu T., Mohr S., Amende M., Laurin M., Döpper T., Görling A., Libuda J.:
  Benzoic Acid and Phthalic Acid on Atomically Well-Defined MgO(100) Thin Films: Adsorption, Interface Reaction, and Thin Film Growth
  In: Journal of Physical Chemistry C 119 (2015), p. 26968-26979
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.5b07591
• Zhao W., Gebhardt J., Späth F., Gotterbarm K., Gleichweit C., Steinrück HP., Görling A., Papp C.:
  Reversible Hydrogenation of Graphene on Ni(111)-Synthesis of ’Graphone’
  In: Chemistry - A European Journal 21 (2015), p. 3347--3358
  ISSN: 0947-6539
  DOI: 10.1002/chem.201404938

2014

• Bleiziffer P., Schmidtel D., Görling A.:
  Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem
  In: Journal of Chemical Physics 141 (2014), p. 204107
  ISSN: 0021-9606
  DOI: 10.1063/1.4901924
• Ditze S., Stark MW., Buchner F., Aichert A., Jux N., Luckas N., Görling A., Hieringer W., Hornegger J., Steinrück HP., Marbach H.:
  On the energetics of conformational switching of molecules at and close to room temperature
  In: Journal of the American Chemical Society 136 (2014), p. 1609-1616
  ISSN: 0002-7863
  DOI: 10.1021/ja411884p
• Fischer NV., Mitra U., Warnick KG., Dremov V., Stocker M., Wölfle T., Hieringer W., Heinemann FW., Burzlaff N., Görling A., Müller P.:
  High Resolution Scanning Tunneling Microscopy of a 1D Coordination Polymer with Imidazole-Based N,N,O Ligands on HOPG
  In: Chemistry - A European Journal 20 (2014), p. 11863-11869
  ISSN: 0947-6539
  DOI: 10.1002/chem.201302379
• Görling A., Bleiziffer P., Vines Solana F., Hieringer W., Gebhardt J.:
  Hydrogen storage on metal oxide model clusters using density-functional methods and reliable van der Waals corrections
  In: Physical Chemistry Chemical Physics 16 (2014), p. 5382-5392
  ISSN: 1463-9076
  DOI: 10.1039/c3cp54704c
• Januszewski J., Hampel F., Neiß C., Görling A., Tykwinski R.:
  Unexpected Formation of a [4]Radialene and Dendralenes by Addition of Tetracyanoethylene to a Tetraaryl[5]cumulene
  In: Angewandte Chemie International Edition 53 (2014), p. 3743-3747
  ISSN: 1433-7851
  DOI: 10.1002/anie.201309355
• Milek T., Döpper T., Neiß C., Görling A., Zahn D.:
  Charge distribution analysis in Agn m+ clusters: Molecular modeling and DFT calculations
  In: Journal of Molecular Modeling 20 (2014)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-014-2111-1
• Neiß C., Trushin E., Görling A.:
  The Nature of One-Dimensional Carbon: Polyynic versus Cumulenic
  In: ChemPhysChem 15 (2014), p. 2497-2502
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201402266
• Reiter C., Lopez-Molina S., Schmid B., Neiß C., Görling A., Tsogoeva S.:
  Michael addition of N-unprotected 2-oxindoles to nitrostyrene catalyzed by bifunctional tertiary amines: Crucial role of dispersion interactions
  In: ChemCatChem 6 (2014), p. 1324-1332
  ISSN: 1867-3880
  DOI: 10.1002/cctc.201301052
• Schulz H., Görling A.:
  Toward a comprehensive treatment of temperature in electronic structure calculations: Non-zero-temperature Hartree-Fock and exact-exchange Kohn-Sham methods
  DOI: 10.1007/978-3-319-04912-0_4

2013

• Amende M., Schernich S., Sobota M., Nikiforidis I., Hieringer W., Assenbaum D., Gleichweit C., Drescher HJ., Papp C., Steinrück HP., Görling A., Wasserscheid P., Laurin M., Libuda J.:
  Dehydrogenation mechanism of liquid organic hydrogen carriers: Dodecahydro-N-ethylcarbazole on Pd(111)
  In: Chemistry - A European Journal 19 (2013), p. 10854-10865
  ISSN: 0947-6539
  DOI: 10.1002/chem.201301323
• Ballmann SD., Hieringer W., Härtle R., Brana Coto P., Bryce M., Görling A., Thoss M., Weber HB.:
  The role of vibrations in single-molecule charge transport: A case study of oligoynes with pyridine anchor groups
  In: physica status solidi (b) 250 (2013), p. 2452-2457
  ISSN: 0370-1972
  DOI: 10.1002/pssb.201350025
• Bleiziffer P., Heßelmann A., Görling A.:
  Efficient self-consistent treatment of electron correlation within the random phase approximation
  In: Journal of Chemical Physics 139 (2013), Article No.: 084113
  ISSN: 0021-9606
  DOI: 10.1063/1.4818984
• Bleiziffer P., Heßelmann A., Umrigar CJ., Görling A.:
  Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory
  In: Physical Review A 88 (2013), Article No.: 042513
  ISSN: 1050-2947
  DOI: 10.1103/PhysRevA.88.042513
• Elkerdawy A., Murray JS., Politzer P., Bleiziffer P., Heßelmann A., Görling A., Clark T.:
  Directional noncovalent interactions: Repulsion and dispersion
  In: Journal of Chemical Theory and Computation 9 (2013), p. 2264-2275
  ISSN: 1549-9618
  DOI: 10.1021/ct400185f
• Gebhardt J., Koch R., Zhao W., Höfert O., Gotterbarm K., Mammadov S., Papp C., Görling A., Steinrück HP., Seyller T.:
  Growth and electronic structure of boron-doped graphene
  In: Physical Review B 87 (2013), Article No.: 155437
  ISSN: 1098-0121
  DOI: 10.1103/PhysRevB.87.155437
• Heßelmann A., Görling A.:
  On the short-range behavior of correlated pair functions from the adiabatic-connection fluctuation-dissipation theorem of density-functional theory
  In: Journal of Chemical Theory and Computation 9 (2013), p. 4382-4395
  ISSN: 1549-9618
  DOI: 10.1021/ct4007212
• Schulz H., Görling A., Hieringer W.:
  Mechanisms of the water-gas shift reaction catalyzed by ruthenium pentacarbonyl: A density functional theory study
  In: Inorganic Chemistry 52 (2013), p. 4786-4794
  ISSN: 0020-1669
  DOI: 10.1021/ic301539q
• Zhao W., Gebhardt J., Gotterbarm K., Höfert O., Gleichweit C., Papp C., Görling A., Steinrück HP.:
  Gold intercalation of boron-doped graphene on Ni(111): XPS and DFT study
  In: Journal of Physics: Condensed Matter 25 (2013), Article No.: 445002
  ISSN: 0953-8984
  DOI: 10.1088/0953-8984/25/44/445002

2012

• Betzinger M., Friedrich C., Görling A., Bluegel S.:
  Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
  In: Physical Review B 85 (2012), Article No.: 245124
  ISSN: 1098-0121
  DOI: 10.1103/PhysRevB.85.245124
• Bleiziffer P., Heßelmann A., Görling A.:
  Resolution of identity approach for the Kohn-Sham correlation energy within the exact-exchange random-phase approximation
  In: Journal of Chemical Physics 136 (2012), Article No.: 134102
  ISSN: 0021-9606
  DOI: 10.1063/1.3697845
• Duchstein P., Neiß C., Görling A., Zahn D.:
  Molecular mechanics modeling of azobenzene-based photoswitches
  In: Journal of Molecular Modeling 18 (2012), p. 2479-2482
  ISSN: 1610-2940
  DOI: 10.1007/s00894-011-1270-6
• Gebhardt J., Vines F., Görling A.:
  Influence of the surface dipole layer and Pauli repulsion on band energies and doping in graphene adsorbed on metal surfaces
  In: Physical Review B 86 (2012), Article No.: 195431
  ISSN: 1098-0121
  DOI: 10.1103/PhysRevB.86.195431
• Gotterbarm K., Luckas N., Höfert O., Lorenz MPA., Streber R., Papp C., Vines F., Steinrück HP., Görling A.:
  Kinetics of the sulfur oxidation on palladium: A combined in situ x-ray photoelectron spectroscopy and density-functional study
  In: Journal of Chemical Physics 136 (2012), Article No.: 094702
  ISSN: 0021-9606
  DOI: 10.1063/1.3687676
• Koch R., Weser M., Zhao W., Vines F., Gotterbarm K., Kozlov SM., Höfert O., Ostler M., Papp C., Gebhardt J., Steinrück HP., Görling A., Seyller T.:
  Growth and electronic structure of nitrogen-doped graphene on Ni(111)
  In: Physical Review B 86 (2012), Article No.: 075401
  ISSN: 1098-0121
  DOI: 10.1103/PhysRevB.86.075401
• Kozlov SM., Vines F., Görling A.:
  Bonding mechanisms of graphene on metal surfaces
  In: Journal of Physical Chemistry C 116 (2012), p. 7360-7366
  ISSN: 1932-7447
  DOI: 10.1021/jp210667f
• Kozlov SM., Vines F., Görling A.:
  On the interaction of polycyclic aromatic compounds with graphene
  In: Carbon 50 (2012), p. 2482-2492
  ISSN: 0008-6223
  DOI: 10.1016/j.carbon.2012.01.070
• Malko D., Neiß C., Görling A.:
  Two-dimensional materials with Dirac cones: Graphynes containing heteroatoms
  In: Physical Review B 86 (2012), p. -
  ISSN: 1098-0121
  DOI: 10.1103/PhysRevB.86.045443
• Malko D., Neiß C., Vines F., Görling A.:
  Competition for graphene: Graphynes with direction-dependent dirac cones
  In: Physical Review Letters 108 (2012), Article No.: 086804
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.108.086804
• Sobota M., Schernich S., Schulz H., Hieringer W., Paape N., Wasserscheid P., Görling A., Laurin M., Libuda J.:
  Preparation and characterization of ultrathin [Ru(CO) 3Cl 2] 2 and [BMIM][Tf 2N] films on Al 2O 3/NiAl(110) under UHV conditions
  In: Physical Chemistry Chemical Physics 14 (2012), p. 10603-10612
  ISSN: 1463-9076
  DOI: 10.1039/c2cp40697g

2011

• Betzinger M., Friedrich C., Bluegel S., Görling A.:
  Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results
  In: Physical Review B 83 (2011), Article No.: 045105
  ISSN: 1098-0121
  DOI: 10.1103/PhysRevB.83.045105
• Happel M., Luckas N., Vines Solana F., Sobota M., Laurin M., Görling A., Libuda J.:
  SO2 adsorption on Pt(111) and oxygen precovered Pt(111): A combined infrared reflection absorption spectroscopy and density functional study
  In: Journal of Physical Chemistry C 115 (2011), p. 479-491
  ISSN: 1932-7447
  DOI: 10.1021/jp107171t
• Heßelmann A., Görling A.:
  Correct description of the bond dissociation limit without breaking spin symmetry by a random-phase-approximation correlation functional
  In: Physical Review Letters 106 (2011), Article No.: 093001
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.106.093001
• Heßelmann A., Görling A.:
  Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree-Fock
  In: Journal of Chemical Physics 134 (2011), Article No.: 034120
  ISSN: 0021-9606
  DOI: 10.1063/1.3517312
• Heßelmann A., Görling A.:
  Random-phase approximation correlation methods for molecules and solids
  In: Molecular Physics 109 (2011), p. 2473-2500
  ISSN: 0026-8976
  DOI: 10.1080/00268976.2011.614282
• Hieringer W., Flechtner K., Kretschmann A., Seufert K., Auswärter W., Barth JV., Görling A., Steinrück HP., Gottfried M.:
  The surface trans effect: Influence of axial ligands on the surface chemical bonds of adsorbed metalloporphyrins
  In: Journal of the American Chemical Society 133 (2011), p. 6206-6222
  ISSN: 0002-7863
  DOI: 10.1021/ja1093502
• Kozlov SM., Vines Solana F., Görling A.:
  Bandgap engineering of graphene by physisorbed adsorbates
  In: Advanced Materials 23 (2011), p. 2638-2643
  ISSN: 0935-9648
  DOI: 10.1002/adma.201100171
• Luckas N., Gotterbarm K., Streber R., Lorenz MPA., Höfert O., Vines F., Papp C., Görling A., Steinrück HP.:
  Adsorption and reaction of SO2 on clean and oxygen precovered Pd(100) - A combined HR-XPS and DF study
  In: Physical Chemistry Chemical Physics 13 (2011), p. 16227-16235
  ISSN: 1463-9076
  DOI: 10.1039/c1cp21694e
• Nikiforidis I., Görling A., Hieringer W.:
  On the regioselectivity of the insertion step in nickel complex catalyzed dimerization of butene: A density-functional study
  In: Journal of Molecular Catalysis A-Chemical 341 (2011), p. 63-70
  ISSN: 1381-1169
  DOI: 10.1016/j.molcata.2011.03.025
• Scholz J., Loekman S., Szesni N., Hieringer W., Görling A., Haumann M., Wasserscheid P.:
  Ethene-induced temporary inhibition of grubbs metathesis catalysts
  In: dvanced Synthesis & Catalysis 353 (2011), p. 2701-2707
  ISSN: 0941-1216
  DOI: 10.1002/adsc.201100509
• Sobota M., Nikiforidis I., Amende M., Sanmartίn Zanón B., Staudt T., Höfert O., Lykhach Y., Papp C., Hieringer W., Laurin M., Assenbaum D., Wasserscheid P., Steinrück HP., Görling A., Libuda J.:
  Dehydrogenation of Dodecahydro-N-ethylcarbazole on Pd/Al2O3 Model Catalysts
  In: Chemistry - A European Journal 17 (2011), p. 11542-11552
  ISSN: 0947-6539
  DOI: 10.1002/chem.201101311
• Vines Solana F., Görling A.:
  Template-assisted formation of fullerenes from short-chain hydrocarbons by supported platinum nanoparticles
  In: Angewandte Chemie International Edition 50 (2011), p. 4611-4614
  ISSN: 1433-7851
  DOI: 10.1002/anie.201006588
• Zhao W., Kozlov SM., Höfert O., Gotterbarm K., Lorenz MPA., Vines F., Papp C., Görling A., Steinrück HP.:
  Graphene on Ni(111): Coexistence of different surface structures
  In: Journal of Physical Chemistry Letters 2 (2011), p. 759-764
  ISSN: 1948-7185
  DOI: 10.1021/jz200043p

2010

• Ballmann S., Hieringer W., Secker D., Zheng Q., Gladysz JA., Görling A., Weber HB.:
  Molecular wires in single-molecule junctions: Charge transport and vibrational excitations
  In: ChemPhysChem 11 (2010), p. 2256-2260
  ISSN: 1439-4235
  DOI: 10.1002/cphc.200900974
• Buchner F., Kellner I., Hieringer W., Görling A., Steinrück HP., Marbach H.:
  Ordering aspects and intramolecular conformation of tetraphenylporphyrins on Ag(111)
  In: Physical Chemistry Chemical Physics 12 (2010), p. 13082-13090
  ISSN: 1463-9076
  DOI: 10.1039/c004551a
• Greiner M., Carrier P., Görling A.:
  Extension of exact-exchange density functional theory of solids to finite temperatures
  In: Physical Review B 81 (2010), Article No.: 155119
  ISSN: 1098-0121
  DOI: 10.1103/PhysRevB.81.155119
• Görling A., Ipatov A., Götz A., Heßelmann A.:
  Density-functional theory with orbital- dependent functionals: Exact-exchange Kohn-Sham and density-functional response methods
  In: Zeitschrift für Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 224 (2010), p. 325-342
  ISSN: 0942-9352
  DOI: 10.1524/zpch.2010.6108
• Heßelmann A., Görling A.:
  Random phase approximation correlation energies with exact Kohn-Sham exchange
  In: Molecular Physics 108 (2010), p. 359-372
  ISSN: 0026-8976
  DOI: 10.1080/00268970903476662
• Ipatov A., Heßelmann A., Görling A.:
  Molecular excitation spectra by TDDFT with the nonadiabatic exact exchange kernel
  In: International Journal of Quantum Chemistry 110 (2010), p. 2202-2220
  ISSN: 0020-7608
  DOI: 10.1002/qua.22561
• Kaupp M., Arbuznikov AV., Heßelmann A., Görling A.:
  Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods
  In: Journal of Chemical Physics 132 (2010), Article No.: 184107
  ISSN: 0021-9606
  DOI: 10.1063/1.3417985
• Luckas N., Vines Solana F., Happel M., Desikusumastuti A., Libuda J., Görling A.:
  Density functional calculations and IR reflection absorption spectroscopy on the interaction of SO2 with oxide-supported Pd nanoparticles
  In: Journal of Physical Chemistry C 114 (2010), p. 13813-13824
  ISSN: 1932-7447
  DOI: 10.1021/jp105097z
• Sobota M., Nikiforidis I., Hieringer W., Paape N., Happel M., Steinrück HP., Görling A., Wasserscheid P., Laurin M., Libuda J.:
  Toward ionic-liquid-based model catalysis: Growth, orientation, conformation, and interaction mechanism of the [Tf2N]- anion in [BMIM][Tf2N] thin films on a well-ordered alumina surface
  In: Langmuir 26 (2010), p. 7199-7207
  ISSN: 0743-7463
  DOI: 10.1021/la904319h
• Vines F., Lykhach Y., Staudt T., Lorenz MPA., Papp C., Steinrück HP., Libuda J., Neyman K., Görling A.:
  Methane activation by platinum: Critical role of edge and corner sites of metal nanoparticles
  In: Chemistry - A European Journal 16 (2010), p. 6530-6539
  ISSN: 0947-6539
  DOI: 10.1002/chem.201000296