Suchergebnisse

Gelžinytė, E.; Wengert, S.; Stenczel, T. K.; Heenen, H.; Reuter, K.; Csányi, G.; Bernstein, N.: wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics 159 (12), 124801 (2023)

Safferthal, M.; Greis, K.; Chang, R.; Kirschbaum, C.; Hoffmann, W.; Meijer, G.; Helden, G. v.; Pagel, K.: Cryogenic infrared spectroscopy reveals remarkably short NH⁺⋯F hydrogen bonds in fluorinated phenylalanines. Physical Chemistry Chemical Physics 25 (36), S. 24783 - 24788 (2023)

Behovits, Y.; Chekhov, A.; Bodnar, S. Y.; Gückstock, O.; Reimers, S.; Lytvynenko, Y.; Skourski, Y.; Wolf, M.; Seifert, T.; Gomonay, O. et al.; Kläui, M.; Jourdan, M.; Kampfrath, T.: Terahertz Néel spin-orbit torques drive nonlinear magnon dynamics in antiferromagnetic Mn₂Au. Nature Communications 14, 6038 (2023)

de Luna, G. S.; Tommaso, T.; Velasco Vélez, J.; Monti, E.; Ospitali, F.; Albonetti, S.; Cavani, F.; Fornasari, G.; Benito, P.: Electrification of glucose valorization over NiO/Ni foam. Sustainable Energy & Fuels 7 (18), S. 4474 - 4485 (2023)

Pugini, M.; Credidio, B.; Walter, I.; Malerz, S.; Trinter, F.; Stemer, D.; Hergenhahn, U.; Meijer, G.; Wilkinson, I.; Winter, B. et al.; Thurmer, S.: How to measure work functions from aqueous solutions. Chemical Science 14 (35), S. 9574 - 9588 (2023)

Purcell, T.; Scheffler, M.; Ghiringhelli, L. M.: Recent advances in the SISSO method and their implementation in the SISSO++ Code. The Journal of Chemical Physics 159 (11), 114110 (2023)

Zhong, Y.; Hu, X.; Sarker, D.; Xia, Q.; Xu, L.; Yang, C.; Han, Z.-K.; Levchenko, S. V.; Cui, J.: Data analytics accelerates the experimental discovery of new thermoelectric materials with extremely high figure of merit. Journal of Materials Chemistry A 11 (35), S. 18651 - 18659 (2023)

Dudzinski, A.; Diesen, E.; Heenen, H.; Bukas, V. J.; Reuter, K.: First Step of the Oxygen Reduction Reaction on Au(111): A Computational Study of O₂ Adsorption at the Electrified Metal/Water Interface. ACS Catalysis 13 (18), S. 12074 - 12081 (2023)

Dortaj, S.; Matera, S.: Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs-von Mises distance. The Journal of Chemical Physics 159 (9), 094110 (2023)

Dupuy, R.; Filser, J.; Richter, C.; Seidel, R.; Trinter, F.; Buttersack, T.; Nicolas, C.; Bozek, J.; Hergenhahn, U.; Oberhofer, H. et al.; Winter, B.; Reuter, K.; Bluhm, H.: Correction: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 25 (33), S. 22538 - 22538 (2023)

Lee, Y.; Timmermann, J.; Panosetti, C.; Scheurer, C.; Reuter, K.: Staged Training of Machine-Learning Potentials from Small to Large Surface Unit Cells: Efficient Global Structure Determination of the RuO₂(100)-c(2 × 2) Reconstruction and (410) Vicinal. The Journal of Physical Chemistry C 127 (35), S. 17599 - 17608 (2023)

Gavini, V.; Baroni, S.; Blum, V.; Bowler, D. R.; Buccheri, A.; Chelikowsky, J. R.; Das, S.; Dawson, W.; Delugas, P.; Dogan, M. et al.; Draxl, C.; Galli, G.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Gonze, X.; Govoni, M.; Gygi, F.; Gulans, A.; Herbert, J. M.; Kokott, S.; Kühne, T. D.; Liou, K.-H.; Miyazaki, T.; Motamarri, P.; Nakata, A.; Pask, J. E.; Plessl, C.; Ratcliff, L. E.; Richard, R. M.; Rossi, M.; Schade, R.; Scheffler, M.; Schütt, O.; Suryanarayana, P.; Torrent, M.; Truflandier, L.; Windus, T. L.; Xu, Q.; Yu, V. W. -.; Perez, D.: Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023)

Lin, Q.; Lan, H.; Ma, C.; Stendall, R. T.; Shankland, K.; Musgrave, R. A.; Horton, P. N.; Baldauf, C.; Hofmann, H.-J.; Butts, C. P. et al.; Müller, M. M.; Cobb, A. J. A.: Crystal Structure and NMR of an α,δ-Peptide Foldamer Helix Shows Side-Chains are Well Placed for Bifunctional Catalysis: Application as a Minimalist Aldolase Mimic. Angewandte Chemie International Edition 62 (36), e202305326 (2023)

Lutomski, C. A.; El-Baba, T. J.; Hinkle, J. D.; Liko, I.; Bennett, J. L.; Kalmankar, N. V.; Dolan, A.; Kirschbaum, C.; Greis, K.; Urner, L. H. et al.; Kapoor, P.; Yen, H.-Y.; Pagel, K.; Mullen, C.; Syka, J. E. P.; Robinson, C. V.: Infrared Multiphoton Dissociation Enables Top-Down Characterization of Membrane Protein Complexes and G Protein-Coupled Receptors. Angewandte Chemie International Edition 62 (36), e202305694 (2023)

Cheng, R.; Shen, X.; Klotz, S.; Zeng, Z.; Li, Z.; Ivanov, A.; Xiao, Y.; Zhao, L.-D.; Weber, F.; Yue, C.: Lattice dynamics and thermal transport of PbTe under high pressure. Physical Review B 108 (10), 104306 (2023)

Guillemin, R.; Inhester, L.; Ilchen, M.; Mazza, T.; Boll, R.; Weber, T.; Eckart, S.; Grychtol, P.; Rennhack, N.; Marchenko, T. et al.; Velasquez, N.; Travnikova, O.; Ismail, I.; Niskanen, J.; Kukk, E.; Trinter, F.; Gisselbrecht, M.; Feifel, R.; Sansone, G.; Rolles, D.; Martins, M.; Meyer, M.; Simon, M.; Santra, R.; Pfeifer, T.; Jahnke, T.; Piancastelli, M. N.: Isotope effects in dynamics of water isotopologues induced by core ionization at an x-ray free-electron laser. Structural Dynamics 10 (5), 054302 (2023)

Gura, L.; Soares, E. A.; Paier, J.; Stavale, F.; Freund, H.-J.: Models for Reactions in Confined Space: Can Surface Science Contribute? A Review and Perspective. Topics in Catalysis 66 (15-16), S. 1073 - 1086 (2023)

Hegen, O.; Gomez, J. I. S.; Schlögl, R.; Ruland, H.: The potential of NO⁺ and O₂^+• in switchable reagent ion Proton Transfer Reaction time-of-flight Mass Spectrometry. Mass Spectrometry Reviews 42 (5), S. 1688 - 1726 (2023)

Langer, M. F.; Knoop, F.; Carbogno, C.; Scheffler, M.; Rupp, M.: Heat flux for semilocal machine-learning potentials. Physical Review B 108 (10), L100302 (2023)

Oener, S.; Bergmann, A.; Roldan Cuenya, B.: Designing active oxides for a durable oxygen evolution reaction. Nature Synthesis 2, S. 817 - 827 (2023)