Publikationen des Fritz-Haber-Instituts (2001-)

Zeitschriftenartikel (7565)

2022
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Aggoune, W., A. Eljarrat, D. Nabok, K. Irmscher, M. Zupancic, Z. Galazka, M. Albrecht, C. Koch und C. Draxl: A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment. Communications Materials 3, 12 (2022).
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Ahsan, M.A., T. He, J.C. Noveron, K. Reuter, A.R. Puente-Santiago und R. Luque: Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective. Chemical Society Reviews 51 (3), 812–828 (2022).
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Akay, Ö., J. Poon, C. Robertson, F.F. Abdi, B. Roldan Cuenya, M. Giersig und K. Brinkert: Releasing the Bubbles: Nanotopographical Electrocatalyst Design for Efficient Photoelectrochemical Hydrogen Production in Microgravity Environment. Advanced Science 9 (8), 2105380 (2022).
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Arrigo, R., R. Blume, A.I. Large, J. Velasco Vélez, M. Hävecker, A. Knop-Gericke und G. Held: Dynamics over a Cu-graphite electrode during the gas-phase CO2 reduction investigated by APXPS. Faraday Discussions, im Druck.
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Arrigo, R., R. Blume, V. Streibel, C. Genovese, A. Roldan, M.E. Schuster, C. Ampelli, S. Perathoner, J. Velasco Vélez, M. Hävecker, A. Knop-Gericke, R. Schlögl und G. Centi: Dynamics at Polarized Carbon Dioxide–Iron Oxyhydroxide Interfaces Unveil the Origin of Multicarbon Product Formation. ACS Catalysis 12 (1), 411–430 (2022).
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Bauer, M.N., M.I.J. Probert und C. Panosetti: Systematic Comparison of Genetic Algorithm and Basin Hopping Approaches to the Global Optimization of Si(111) Surface Reconstructions. The Journal of Physical Chemistry A 126 (19), 3043–3056 (2022).
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Beinlich, S., N. Hörmann und K. Reuter: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis 12 (10), 6143–6148 (2022).
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Bierhance, G., A. Markou, O. Gückstock, S.M. Rouzegar, Y. Behovits, A. Chekhov, M. Wolf, T. Seifert, C. Felser und T. Kampfrath: Spin-voltage-driven efficient terahertz spin currents from the magnetic Weyl semimetals Co2MnGa and Co2MnAl. Applied Physics Letters 120 (8), 082401 (2022).
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Boeri, L., R.G. Hennig, P.J. Hirschfeld, G. Profeta, A. Sanna, E. Zurek, W.E. Pickett, M. Amsler, R. Dias, M. Eremets, C. Heil, R. Hemley, H. Liu, Y. Ma, C. Pierleoni, A. Kolmogorov, N. Rybin, D. Novoselov, V.I. Anisimov, A.R. Oganov, C.J. Pickard, T. Bi, R. Arita, I. Errea, C. Pellegrini, R. Requist, E.K.U. Gross, E.R. Margine, S.R. Xie, Y. Quan, A. Hire, L. Fanfarillo, G.R. Stewart, J.J. Hamlin, V. Stanev, R.S. Gonnelli, E. Piatti, D. Romanin, D. Daghero und R. Valenti: The 2021 Room-Temperature Superconductivity Roadmap. Journal of Physics: Condensed Matter 34 (18), 183002 (2022).
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Boll, R., J.M. Schäfer, B. Richard, K. Fehre, G. Kastirke, Z. Jurek, M.S. Schöffler, M.M. Abdullah, N. Anders, T.M. Baumann, S. Eckart, B. Erk, A.D. Fanis, R. Dörner, S. Grundmann, P. Grychtol, A. Hartung, M. Hofmann, M. Ilchen, L. Inhester, C. Janke, R. Jin, M. Kircher, K. Kubicek, M. Kunitski, X. Li, T. Mazza, S. Meister, N. Melzer, J. Montano, V. Music, G. Nalin, Y. Ovcharenko, C. Passow, A. Pier, N. Rennhack, J. Rist, D.E. Rivas, D. Rolles, I. Schlichting, L.P.H. Schmidt, P. Schmidt, J. Siebert, N. Strenger, D. Trabert, F. Trinter, I. Vela-Perez, R. Wagner, P. Walter, M. Weller, P. Ziolkowski, S.-K. Son, A. Rudenko, M. Meyer, R. Santra und T.J. ✉: X-ray multiphoton-induced Coulomb explosion images complex single molecules. Nature Physics 18 (4), 423–428 (2022).
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Brooks, A., S.J. Jenkins, S. Wrabetz, J. McGregor und M. Sacchi: The dehydrogenation of butane on metal-free graphene. Journal of Colloid and Interface Science 619, 377–387 (2022).
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Brösigke, G., J.-U. Repke, R. Schomäcker und S. Matera: The closer the better? Theoretical assessment of the impact of catalytic site separation for bifunctional core–shell catalyst particles. Chemical Engineering Journal 446 (1), 136891 (2022).
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Burson, K.M., H.J. Yang, D.S. Wall, T. Marsh, Z. Yang, D. Kuhness, M. Brinker, L. Gura, M. Heyde, W.-D. Schneider und H.-J. Freund: Mesoscopic Structures and Coexisting Phases in Silica Films. The Journal of Physical Chemistry C 126 (7), 3736–3742 (2022).
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Carbogno, C., K.S. Thygesen, B. Bieniek, C. Draxl, L.M. Ghiringhelli, A. Gulans, O.T. Hofmann, K.W. Jacobsen, S. Lubeck, J.J. Mortensen, M. Strange, E. Wruss und M. Scheffler: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022).
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Chen, K., C. Kunkel, K. Reuter und J. Margraf: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), 147–157 (2022).
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Cherasse, M., J. Dong, G. Trippé-Allard, E. Deleporte, D. Garrot, S.F. Maehrlein, M. Wolf, Z. Chen, E. Papalazarou, M. Marsi, J.-P. Rueff, A. Taleb-Ibrahimi und L. Perfetti: Electron Dynamics in Hybrid Perovskites Reveal the Role of Organic Cations on the Screening of Local Charges. Nano Letters 22 (5), 2065–2069 (2022).
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Cirera, B., Y. Litman, C. Lin, A. Akkoush , A. Hammud, M. Wolf, M. Rossi und T. Kumagai: Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation. Nano Letters 22 (6), 2170–2176 (2022).
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Codeço, C.F.S., A. Klyushin, E. Carbonio, A. Knop-Gericke, R. Schlögl, T. Jones und T.C.R. Rocha: Insights into the electronic structure of hydroxyl on Ag(110) under near ambient conditions. Physical Chemistry Chemical Physics 24 (15), 8832–8838 (2022).
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Credidio, B., M. Pugini, S. Malerz, F. Trinter, U. Hergenhahn, I. Wilkinson, S. Thürmer und B. Winter: Quantitative electronic structure and work-function changes of liquid water induced by solute. Physical Chemistry Chemical Physics 24 (3), 1310–1325 (2022).
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Cui , W., Y. Xu, G. Luo, Q. Zhang und Z. Li: Simultaneous catalytic oxidation of nitric oxide and elemental mercury over Cu-Fe binary oxide treated by oxygen non-thermal plasma. Fuel 330, 123895 (2022).
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Daems, N., D. Choukroun, P. Merino, C. Rettenmaier, L. Pacquets, A. Bergmann, G. Santoro, L. Vázquez, L. Martínez, B. Roldan Cuenya, J.A. Martín Gago und T. Breugelmans: Steering Hydrocarbon Selectivity in CO2 Electroreduction over Soft-Landed CuOx Nanoparticle-Functionalized Gas Diffusion Electrodes. ACS Applied Materials and Interfaces 14 (2), 2691–2702 (2022).
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Doppelbauer, M., S. Wright, S. Hofsäss, B.G. Sartakov, G. Meijer und S. Truppe: Hyperfine resolved optical spectroscopy of the A2Π ←X2Σ+ transition in MgF. The Journal of Chemical Physics 156 (13), 134301 (2022).
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Dupuy, R., J. Filser, C. Richter, R. Seidel, F. Trinter, T. Buttersack, C. Nicolas, J. Bozek, U. Hergenhahn, H. Oberhofer, B. Winter, K. Reuter und H. Bluhm: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 24 (8), 4796–4808 (2022).
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Fehre, K., F. Trinter, N.M. Novikovskiy, S. Grundmann, D. Tsitsonis, S. Eckart, L. Bauer, M. Hilzinger, T. Jahnke, R. Dörner, P.V. Demekhin und M.S. Schöffler: Influence of the emission site on the photoelectron circular dichroism in trifluoromethyloxirane. Physical Chemistry Chemical Physics 24 (22), 13597–13604 (2022).
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Felsen, F., K. Reuter und C. Scheurer: A model-free sparse approximation approach to robust formal reaction kinetics. Chemical Engineering Journal 433 (1), 134121 (2022).
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Filser, J., K. Reuter und H. Oberhofer: Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), 461–478 (2022).
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Folke , J., K. Dembélé, F. Girgsdies, H. Song, R. Eckert, S. Reitmeier, A. Reitzmann, R. Schlögl, T. Lunkenbein und H. Ruland: Promoter effect on the reduction behavior of wuestite-based catalysts for ammonia synthesis. Catalysis Today 387, 12–22 (2022).
Zeitschriftenartikel
Foppa, L. und L.M. Ghiringhelli: Identifying Outstanding Transition‑Metal‑Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), 196–206 (2022).
Zeitschriftenartikel
Foppa, L. und L.M. Ghiringhelli: Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), 207–207 (2022).
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Foppa, L., C.A. Sutton, L.M. Ghiringhelli, S. De, P. Löser, S.A. Schunk, A. Schäfer und M. Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), 2233–2232 (2022).
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Friedrich, B.: Electro-optical trap for polar molecules. Physical Review A 105 (5), 053126 (2022).
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Ghafari, A., W. Khan und C. Janowitz: Electronic structure and engineered thermoelectric properties of SnSe. Physica B 630, 413668 (2022).
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Ghampson, I.T., S.-T.B. Lundin, V. Vargheese, Y. Kobayashi, G. Huff, R. Schlögl, A. Trunschke und S.T. Oyama: Methane selective oxidation on metal oxide catalysts at low temperatures with O2 using an NO/NO2 oxygen atom shuttle. Journal of Catalysis 408, 401–412 (2022).
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Gierster, L., S. Vempati und J. Stähler: Ultrashort and metastable doping of the ZnO surface by photoexcited defects. Faraday Discussions, im Druck.
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Giorgianni, F., M. Burian, N. Gurung, M. Kubli, V. Esposito, U. Staub, P. Beaud, S.L. Johnson, Y.W. Windsor, L. Rettig, D. Ozerov, H. Lemke, S. Saha, F. Pressacco, S.P. Collins, T. Togashi, T. Katayama, S. Owada, M. Yabashi, K. Yamaura, Y. Tanaka und V. Scagnoli: Melting of magnetic order in NaOsO3 by femtosecond laser pulses. Physical Review B 105 (15), 155147 (2022).
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Giusto, P., B. Kumru, D. Cruz und M. Antonietti: Optical Anisotropy of Carbon Nitride Thin Films and Photografted Polystyrene Brushes. Advanced Optical Materials (4), 2101965 (2022).
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Gladich, I., S. Chen, H. Yang, A. Boucly, B. Winter, J.A. van Bokhoven, M. Ammann und L. Artiglia: Liquid-Gas Interface of Iron Aqueous Solutions and Fenton Reagents. The Journal of Physical Chemistry Letters 13 (13), 2994–3001 (2022).
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Gopakumar, G., E. Muchová, I. Unger, S. Malerz, F. Trinter, G. Öhrwall, F. Lipparini, B. Mennucci, D. Céolin, C. Caleman, I. Wilkinson, B. Winter, P. Slavíček, U. Hergenhahn und O. Björneholm: Probing aqueous ions with non-local Auger relaxation. Physical Chemistry Chemical Physics 24 (15), 8661–8671 (2022).
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Govindarajan, N., G. Kastlunger, H. Heenen und K. Chan: Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go? Chemical Science 13 (1), 14–26 (2022).
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Grabarics, M., M. Lettow, C. Kirschbaum, K. Greis, C. Manz und K. Pagel: Mass Spectrometry-Based Techniques to Elucidate the Sugar Code. Chemical Reviews 122 (8), 7840–7908 (2022).
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Greis, K., C. Kirschbaum, G. Fittolani, E. Mucha, R. Chang, G.von Helden, G. Meijer, M. Delbianco, P.H. Seeberger und K. Pagel: Neighboring Group Participation of Benzoyl Protecting Groups in C3- and C6-Fluorinated Glucose. European Journal of Organic Chemistry 2022 (15), e202200255 (2022).
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Greis, K., C. Kirschbaum, G.von Helden und K. Pagel: Gas-phase infrared spectroscopy of glycans and glycoconjugates. Current Opinion in Structural Biology 72, 194–202 (2022).
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Greis, K., C. Kirschbaum, M. Taccone, M. Götze, S. Gewinner, W. Schöllkopf, G. Meijer, G.von Helden und K. Pagel: Studying the Key Intermediate of RNA Autohydrolysis by Cryogenic Gas-Phase Infrared Spectroscopy. Angewandte Chemie International Edition 61 (19), e202115481 (2022).
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Greis, K., C. Kirschbaum, M. Taccone, M. Götze, S. Gewinner, W. Schöllkopf, G. Meijer, G.von Helden und K. Pagel: Untersuchung des reaktiven Intermediats der RNA Autohydrolyse mittels kryogener Infrarotspektroskopie in der Gasphase. Angewandte Chemie 134 (19), e202115481 (2022).
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Gückstock, O., R.L. Seeger, T. Seifert, S. Auffret, S. Gambarelli, J.N. Kirchhof, K.I. Bolotin, V. Baltz, T. Kampfrath und L. Nádvorník: Impact of gigahertz and terahertz transport regimes on spin propagation and conversion in the antiferromagnet IrMn. Applied Physics Letters 120 (6), 062408 (2022).
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Gura, L., Z. Yang, J. Paier , F. Kalass, M. Brinker, H. Junkes, M. Heyde und H.-J. Freund: Dynamics in the O(2 × 1) adlayer on Ru(0001): bridging timescales from milliseconds to minutes by scanning tunneling microscopy. Physical Chemistry Chemical Physics 24 (25), 15265–15270 (2022).
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Gura, L., Z. Yang, J. Paier, F. Kalass, M. Brinker, M. Heyde und H.-J. Freund: Resolving atomic diffusion in Ru(0001)−O(2×2) with spiral high-speed scanning tunneling microscopy. Physical Review B 105 (3), 035411 (2022).
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Haase, F., A. Rabe, F. Schmidt, A. Herzog, H. Jeon, W. Frandsen, P.V. Narangoda , I. Spanos, K.F. Ortega, J. Timoshenko, T. Lunkenbein, M. Behrens, A. Bergmann, R. Schlögl und B. Roldan Cuenya: Role of Nanoscale Inhomogeneities in Co2FeO4 Catalysts during Oxygen Evolution Reaction. Journal of the American Chemical Society, im Druck.
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Hamilton, C. und J. Pérez-Ríos: Classical-quantum localization in one dimensional systems: The kicked rotor. AIP Advances 12 (3), 035040 (2022).
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He, M., T.G. Folland, J. Duan, P. Alonso-González, S.D. Liberato, A. Paarmann und J.D. Caldwell: Anisotropy and Modal Hybridization in Infrared Nanophotonics Using Low-Symmetry Materials. ACS Photonics 9 (4), 1078–1095 (2022).
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