2023 Publications of the
Theory Department

Anníes, S., C. Scheurer and C. Panosetti: The intrinsic electrostatic dielectric behaviour of graphite anodes in Li-ion batteries-Across the entire functional range of charge. Electrochimica Acta 444, 141966 (2023).

Beinlich, S., G. Kastlunger, K. Reuter and N. Hörmann: Controlled Electrochemical Barrier Calculations without Potential Control. Journal of Chemical Theory and Computation 19 (22), 8323–8331 (2023).

Bergmann, N., N. Hörmann and K. Reuter: Ab Initio-Based Modeling of Thermodynamic Cyclic Voltammograms: A Benchmark Study on Ag(100) in Bromide Solutions. Journal of Chemical Theory and Computation 19 (23), 8815–8825 (2023).

Chen, K., C. Kunkel, B. Cheng, K. Reuter and J. Margraf: Physics-inspired machine learning of localized intensive properties. Chemical Science 14 (18), 4913–4922 (2023).

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

Dudzinski, A., E. Diesen, H. Heenen, V.J. Bukas and K. Reuter: 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), 12074–12081 (2023).

Dupuy, R., J. Filser, C. Richter, T. Buttersack, F. Trinter, S. Gholami, R. Seidel, C. Nicolas, J. Bozek, D. Egger, H. Oberhofer, S. Thürmer, U. Hergenhahn, K. Reuter, B. Winter and H. Bluhm: Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface. Physical Review Letters 130 (15), 156901 (2023).

Eggert, T., N. Hörmann and K. Reuter: Cavity formation at metal-water interfaces. The Journal of Chemical Physics 159 (19), 194702 (2023).

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

Ghan, S., E. Diesen, C. Kunkel, K. Reuter and H. Oberhofer: Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns-Anderson chemisorption function. The Journal of Chemical Physics 158 (23), 234103 (2023).

Huss, T. and I.M. Dixon: Electronic Structure and Geometry of the Lowest ²LMCT State of Fe(III) Potential Fluorescent Emitters. Inorganic Chemistry 62 (10), 4284–4290 (2023).

Jung, H., L. Sauerland, S. Stocker, K. Reuter and J. Margraf: Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 9, 114 (2023).

Kastlunger, G., H. Heenen and N. Govindarajan: Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO₂ Reduction. ACS Catalysis 13 (7), 5062–5072 (2023).

Lai, K.C., C.T. Campbell and J.W. Evans: Size-dependent diffusion of supported metal nanoclusters: mean-field-type treatments and beyond for faceted clusters. Nanoscale Horizons 8 (11), 1556–1567 (2023).

Lai, K.C., D.-J. Liu and J.W. Evans: Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture. The Journal of Chemical Physics 158 (10), 104102 (2023).

Lai, K.C., S. Matera, C. Scheurer and K. Reuter: A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 159 (2), 024129 (2023).

Lee, Y., J. Timmermann, C. Panosetti, C. Scheurer and K. Reuter: 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), 17599–17608 (2023).

Lin, Q., H. Lan, C. Ma, R.T. Stendall, K. Shankland, R.A. Musgrave, P.N. Horton, C. Baldauf, H.-J. Hofmann, C.P. Butts, M.M. Müller and A.J.A. Cobb: 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).

Liu, S., S. Vijay, M. Xu, A. Cao, H. Prats, G. Kastlunger, H. Heenen and N. Govindarajan: Solvation of furfural at metal-water interfaces: Implications for aqueous phase hydrogenation reactions. The Journal of Chemical Physics 159 (8), 084702 (2023).

Mairegger, T., H. Li, C. Grießer, D. Winkler, J. Filser, N. Hörmann, K. Reuter and J. Kunze-Liebhäuser: Electroreduction of CO₂ in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile. ACS Catalysis 13 (9), 5780–5786 (2023).

Margraf, J.: Science-Driven Atomistic Machine Learning. Angewandte Chemie International Edition 62 (26), e202219170 (2023).

Margraf, J., H. Jung, C. Scheurer and K. Reuter: Exploring catalytic reaction networks with machine learning. Nature Catalysis 6 (2), 112–121 (2023).

Petersen, A.S., K.D. Jensen, H. Wan, A. Bagger, I. Chorkendorff, I.E.L. Stephens, J. Rossmeisl and M. Escudero-Escribano: Modeling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys. ACS Catalysis 13 (4), 2735–2743 (2023).

Stocker, S., H. Jung, G. Csányi, C.F. Goldsmith, K. Reuter and J. Margraf: Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation 19 (19), 6796–6804 (2023).

Vinogradova, O.V., K. Reuter and V.J. Bukas: Trends of Pd₃Au(111) Alloy Surface Segregation in Oxygen, Carbon, and Nitrogen Environments. The Journal of Physical Chemistry C 127 (45), 22060–22066 (2023).

Vondrák, M., K. Reuter and J. Margraf: q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 159 (5), 054109 (2023).

Yoo, S.-H., L.S. Aota, S. Shin, A.A. El-Zoka, P.W. Kang, Y. Lee, H. Lee, S.-H. Kim and B. Gault: Dopant Evolution in Electrocatalysts after Hydrogen Oxidation Reaction in an Alkaline Environment. ACS Energy Letters 8 (8), 3381–3386 (2023).

Zhang, D., H. Li, H. Lu, Z. Yin, Z. Fusco, A. Riaz, K. Reuter, K. Catchpole and S. Karuturi: Unlocking the performance of ternary metal (hydro)oxide amorphous catalysts via data-driven active-site engineering. Energy & Environmental Science 16 (11), 5065–5075 (2023).

Zheng, Y., A.S. Petersen, H. Wan, R. Hübner, J. Zhang, J. Wang, H. Qi, Y. Ye, C. Liang, J. Yang, Z. Cui, Y. Meng, Z. Zheng, J. Rossmeisl and W. Liu: Scalable and Controllable Synthesis of Pt-Ni Bunched-Nanocages Aerogels as Efficient Electrocatalysts for Oxygen Reduction Reaction. Advanced Energy Materials 13 (20), 2204257 (2023).

Matera, S., C. Merdon and D. Runge: Reduced Basis Approach for Convection-Diffusion Equations with Non-linear Boundary Reaction Conditions. In: Finite Volumes for Complex Applications X-Volume 1, Elliptic and Parabolic Problems. (Eds.): E. Franck, J. Fuhrmann, V. Michel-Dansac, and L. Navoret. (Springer Proceedings in Mathematics & Statistics, Vol. 432). Springer, Cham, 335–343 (2023).

Annies, S.: Meso-scale modeling of the structural, electronic and transport properties governing (dis-)charging processes in lithium intercalated graphite anodes. Technische Universität München

Chen, K.: Molecular Machine Learning for Complex Electronic Properties. Technische Universität München

Deimel, M.: Ab Initio Studies of the Activity and Selectivity of Transition Metal Catalysts for CO Hydrogenation. Technische Universität München

Ghan, S.: Electronic Couplings from Density Functional Theory: Quantitative Approaches. Technische Universität München

Hu, X.: Metal Cations in Protein Force Fields: From Data Set Creation and Benchmarks to Polarizable Force Field Implementation and Adjustment. Freie Universität Berlin

Landini, E.: Machine Learning Based Screening of Double Perovskites for Photovoltaic Applications. Technische Universität München