Publications
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 - 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 - 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 - 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 - 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., 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 - 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 - 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 E., 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 A., 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 - Vecera P., Chacón-Torres JC., Pichler T., Reich S., Soni H., Görling A., Edelthalhammer K., Peterlik H., Hauke F., Hirsch A.:
Precise determination of graphene functionalization by in situ Raman spectroscopy
In: Nature Communications 8 (2017), Article No.: 15192
ISSN: 2041-1723
DOI: 10.1038/ncomms15192
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
