Publications 2022 of the
Theory Department
2022 | 2021 | 2020 | 2019
Journal Article (27)
2022
Journal Article
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).
, and
Journal Article
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).
Journal Article
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).
, , and
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
K. Reuter and : Selectivity Trends and Role of Adsorbate–Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), 7907–7917 (2022).
, , ,
Journal Article
Dupuy, R., , C. Richter, , F. Trinter, T. Buttersack, , , U. Hergenhahn, , 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
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).
Journal Article
K. Reuter and : Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), 461–478 (2022).
,
Journal Article
H. Heenen and : 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).
, ,
Journal Article
He, T. and : Computational electrochemistry focusing on nanostructured catalysts: challenges and opportunities. Materials Today Energy 28, 101083 (2022).
Journal Article
He, T., , , , and : Experimental and Theoretical Advances on Single Atom and Atomic Cluster-Decorated Low-Dimensional Platforms towards Superior Electrocatalysts. Advanced Energy Materials 12 (22), 2200493 (2022).
Journal Article
He, T., , , , , and : Atomically Dispersed Heteronuclear Dual-Atom Catalysts: A New Rising Star in Atomic Catalysis. Small 18 (12), 2106091 (2022).
Journal Article
Hu, X., M.-O. Lenz and C. Baldauf: Better force fields start with better data: A data set of cation dipeptide interactions. Scientific Data 9, 327 (2022).
Journal Article
Keller, E., T. Tsatsoulis, K. Reuter and J. Margraf: Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics 156 (2), 024106 (2022).
Journal Article
H. Heenen, , and : OH Binding Energy as a Universal Descriptor of the Potential of ZeroCharge on Transition Metal Surfaces br. The Journal of Physical Chemistry C 126 (12), 5521–5528 (2022).
,
Journal Article
K. Reuter, and : Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), 613–622 (2022).
, , ,
Journal Article
Lee, Y., C. Scheurer and K. Reuter: Epitaxial Core-Shell Oxide Nanoparticles: First-Principles Evidence for Increased Activity and Stability of Rutile Catalysts for Acidic Oxygen Evolution. ChemSusChem e202200015 (2022).
Journal Article
J. Margraf, , K. Reuter, and : CO2-Activation by size-selected tantalum cluster cations (Ta1–16+): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), 2623–2629 (2022).
,
Journal Article
Margraf, J., , and K. Reuter: Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 126 (6), 2931–2936 (2022).
Journal Article
T. He, , , , and : 2D/2D Black Phosphorus/Nickel Hydroxide Heterostructures for Promoting Oxygen Evolution via Electronic Structure Modulation and Surface Reconstruction. Advanced Energy Materials 12 (25), 2201141 (2022).
, ,
Journal Article
N. Hörmann, and K. Reuter: Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews 122 (12), 10777–10820 (2022).
,
Journal Article
V.J. Bukas, , , , , and : Enhanced promotion of Ru-based ammonia catalysts by in situ dosing of Cs. Energy & Environmental Science, in press.
, ,
Journal Article
Staacke, C., S. Wengert, C. Kunkel, , K. Reuter and J. Margraf: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 3 (1), 015032 (2022).
Journal Article
Wengert, S., , K. Reuter and J. Margraf: A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation 18 (7), 4586–4593 (2022).
Journal Article
K. Reuter, and : Unconventional direct synthesis of Ni3N/Ni with N-vacancies for efficient and stable hydrogen evolution. Energy & Environmental Science 15 (1), 185–195 (2022).
, , , , , , , , , , , , , Thesis - PhD (3)
2022
Thesis - PhD
Döpking, S.: Error aware analysis of multi-scale reactivity models for chemical surface reactions. Freie Universität Berlin
Thesis - PhD
Grosu, C.: Capturing ion dynamics in lithium intercalated graphite: bridging the gap between experiment and theory through advanced nuclear magnetic resonance and multiscale modeling. Technische Universität München
Thesis - PhD
Timmermann, J.: Iridiumoxid as catalyst in water electrolysis: identification of novel surface structures via machine learning. Technische Universität München
Thesis - Master (2)
2022
Thesis - Master
Huss, T.: Towards a universal machine learning interatomic potential for the xLi2S-(100 - x)P2S5 material class. Technische Universität München
Thesis - Master
König, P.: How to teach my deep generative model to create new RuO2 structures? An approach towards inverse design with GANs. Technische Universität München