Publications by the Fritz Haber Institute (2001-)

Journal Article (7821)

2022
Journal Article
Aggoune, W., A. Eljarrat, D. Nabok, K. Irmscher, M. Zupancic, Z. Galazka, M. Albrecht, C. Koch and C. Draxl: A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment. Communications Materials 3, 12 (2022).
Journal Article
Ahsan, M.A., T. He, J.C. Noveron, K. Reuter, A.R. Puente-Santiago and 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 and 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 and G. Held: Dynamics over a Cu-graphite electrode during the gas-phase CO2 reduction investigated by APXPS. Faraday Discussions 236, 126–140 (2022).
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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 and G. Centi: Dynamics at Polarized Carbon Dioxide-Iron Oxyhydroxide Interfaces Unveil the Origin of Multicarbon Product Formation. ACS Catalysis 12 (1), 411–430 (2022).
Journal Article
Balos, V., T. Garling, A. Diaz Duque, B. John, M. Wolf and M. Thämer: Phase-Sensitive Vibrational Sum and Difference Frequency-Generation Spectroscopy Enabling Nanometer-Depth Profiling at Interfaces. The Journal of Physical Chemistry C 126 (26), 10818–10832 (2022).
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Balos, V., N.K. Kaliannan, H. Elgabarty, M. Wolf, T.D. Kühne and M. Sajadi: Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry 14 (9), 1031–1037 (2022).
Journal Article
Barreto, J., R. Caetano, M.I. Ramos, A. Alí, G. Félix, E. Annese, N. Nilius, H.-J. Freund, B.S. Archanjo, C.A. Achete, P.S. Bagus and F. Stavale: Core-level binding energy shifts between interior, terrace and edge atoms in MnO(001) thin films. Surface Science 725, 122159 (2022).
Journal Article
Bauer, M.N., M.I.J. Probert and 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 and 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 and T. Kampfrath: Spin-voltage-driven efficient terahertz spin currents from the magnetic Weyl semimetals Co2MnGa and Co2MnAl. Applied Physics Letters 120 (8), 082401 (2022).
Journal Article
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 and R. Valenti: The 2021 Room-Temperature Superconductivity Roadmap. Journal of Physics: Condensed Matter 34 (18), 183002 (2022).
Journal Article
Boix, V., W. Xu, G. D’Acunto, J. Stubbe, T. Gallo, M.D. Strømsheim, S. Zhu, M. Scardamaglia, A. Shavorskiy, K. Reuter, M. Andersen and J. Knudsen: Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis. The Journal of Physical Chemistry C 126 (33), 14116–14124 (2022).
Journal Article
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 and T. Jahnke: X-ray multiphoton-induced Coulomb explosion images complex single molecules. Nature Physics 18 (4), 423–428 (2022).
Journal Article
Brooks, A., S.J. Jenkins, S. Wrabetz, J. McGregor and M. Sacchi: The dehydrogenation of butane on metal-free graphene. Journal of Colloid and Interface Science 619, 377–387 (2022).
Journal Article
Brösigke, G., J.-U. Repke, R. Schomäcker and 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).
Journal Article
Burson, K.M., H.J. Yang, D.S. Wall, T. Marsh, Z. Yang, D. Kuhness, M. Brinker, L. Gura, M. Heyde, W.-D. Schneider and H.-J. Freund: Mesoscopic Structures and Coexisting Phases in Silica Films. The Journal of Physical Chemistry C 126 (7), 3736–3742 (2022).
Journal Article
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 and M. Scheffler: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022).
Journal Article
Carlomagno, I., P. Zeller, M. Amati, G. Aquilanti, E. Prenesti, G. Marussi, G. Crosera and M. Adami: Combining synchrotron radiation techniques for the analysis of gold coins from the Roman Empire. Scientific Reports 12 (1), 15919 (2022).
Journal Article
Chakraborty, A., T. Brumme, S. Schmahl, H. Weiske, C. Baldauf and K.R. Asmis: Impact of anion polarizability on ion pairing in microhydrated salt clusters. Chemical Science 13 (44), 13187–13200 (2022).
Journal Article
Chee, S.W. and B. Roldan Cuenya: 2022 Roadmap on Low Temperature Electrochemical CO2 Reduction: Mechanistic insight into the electrocatalytic reduction of CO2 via operando spectroscopy and microscopy methods. Journal of Physics: Energy 4 (4), 042003 (2022).
Journal Article
Chen, D., M. Barreau, S. Turczyniak-Surdacka c, K. Sobczak, M. Strawski, A.L.G.L. Salle, A. Efimenko, D. Teschner, C. Petit and S. Zafeiratos: Ceria nanoparticles as promoters of CO2 electroreduction on Ni/YSZ: An efficient preparation strategy and insights into the catalytic promotion mechanism. Nano Energy 101, 107564 (2022).
Journal Article
Chen, K., C. Kunkel, K. Reuter and 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).
Journal Article
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 and 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).
Journal Article
Choudhury, S.H., Y. Ding, Y. Yi, C. Rohner, W. Frandsen, T. Lunkenbein, M. Greiner, R. Schlögl and S. Heumann: Oxidation Behavior of Glassy Carbon in Acidic Electrolyte. ChemElectroChem 9 (20), e202200637 (2022).
Journal Article
Cirera, B., Y. Litman, C. Lin, A. Akkoush, A. Hammud, M. Wolf, M. Rossi and T. Kumagai: Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation. Nano Letters 22 (6), 2170–2176 (2022).
Journal Article
Cirera, B., M. Wolf and T. Kumagai: Joule Heating in Single-Molecule Point Contacts Studied by Tip-Enhanced Raman Spectroscopy. ACS Nano, in press.
Journal Article
Codeço, C.F.S., A. Klyushin, E. Carbonio, A. Knop-Gericke, R. Schlögl, T. Jones and 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).
Journal Article
Credidio, B., M. Pugini, S. Malerz, F. Trinter, U. Hergenhahn, I. Wilkinson, S. Thürmer and B. Winter: Quantitative electronic structure and work-function changes of liquid water induced by solute. Physical Chemistry Chemical Physics 24 (3), 1310–1325 (2022).
Journal Article
Credidio, B., M. Pugini, S. Malerz, F. Trinter, U. Hergenhahn, I. Wilkinson, S. Thürmer and B. Winter: Front cover: Quantitative electronic structure and work-function changes of liquid water induced by solute. Physical Chemistry Chemical Physics 24 (3), 1205–1205 (2022).
Journal Article
Cretu, M.T., M. Mirahmadi and J. Pérez-Ríos: Ion-atom-atom three-body recombination in cold hydrogen and deuterium plasmas. Physical Review A 106 (2), 023316 (2022).
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Cui, W., Y. Xu, G. Luo, Q. Zhang and 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).
Journal Article
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 and 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).
Journal Article
Debnath, S., M. Jorewitz, K.R. Asmis, F. Müller, J. Stückrath, F.A. Bischoff and J. Sauer: Infrared Photodissociation Spectroscopy of (Al2O3)2-5FeO+: Influence of Fe-Substitution on Small Alumina Clusters. Physical Chemistry Chemical Physics 24 (35), 20913–20920 (2022).
Journal Article
Deimel, M., H. Prats, M. Seibt, K. Reuter and M. Andersen: Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), 7907–7917 (2022).
Journal Article
Doppelbauer, M., S. Wright, S. Hofsäss, B.G. Sartakov, G. Meijer and S. Truppe: Hyperfine resolved optical spectroscopy of the A2Π ←X2Σ+ transition in MgF. The Journal of Chemical Physics 156 (13), 134301 (2022).
Journal Article
Dupuy, R., J. Filser, C. Richter, R. Seidel, F. Trinter, T. Buttersack, C. Nicolas, J. Bozek, U. Hergenhahn, H. Oberhofer, B. Winter, K. Reuter and 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).
Journal Article
Fehre, K., N.M. Novikovskiy, S. Grundmann, G. Kastirke, S. Eckart, F. Trinter, J. Rist, A. Hartung, D. Trabert, C. Janke, M. Pitzer, S. Zeller, F. Wiegandt, M. Weller, M. Kircher, G. Nalin, M. Hofmann, L.P.H. Schmidt, A. Knie, A. Hans, L.B. Ltaief, A. Ehresmann, R. Berger, H. Fukuzawa, K. Ueda, H. Schmidt-Böcking, J.B. Williams, T. Jahnke, R. Dörner, P.V. Demekhin and M.S. Schöffler: A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase. Physical Chemistry Chemical Physics 24 (43), 26458–26465 (2022).
Journal Article
Fehre, K., F. Trinter, N.M. Novikovskiy, S. Grundmann, D. Tsitsonis, S. Eckart, L. Bauer, M. Hilzinger, T. Jahnke, R. Dörner, P.V. Demekhin and 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 and 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 and H. Oberhofer: Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), 461–478 (2022).
Journal Article
Folke, J., K. Dembélé, F. Girgsdies, H. Song, R. Eckert, S. Reitmeier, A. Reitzmann, R. Schlögl, T. Lunkenbein and H. Ruland: Promoter effect on the reduction behavior of wuestite-based catalysts for ammonia synthesis. Catalysis Today 387, 12–22 (2022).
Journal Article
Foppa, L. and 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).
Journal Article
Foppa, L. and 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).
Journal Article
Foppa, L., T. Purcell, S.V. Levchenko, M. Scheffler and L.M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022).
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Foppa, L., C.A. Sutton, L.M. Ghiringhelli, S. De, P. Löser, S.A. Schunk, A. Schäfer and 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).
Journal Article
Ghafari, A., W. Khan and 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 and 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 and J. Stähler: Ultrashort and metastable doping of the ZnO surface by photoexcited defects. Faraday Discussions 237, 58–79 (2022).
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