Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.”https://doi.org/10.1021/acs.jcim.2c01244__J. Chem. Inf. Model. 62 (22) (2022): 5634–44.https://doi.org/10.1021/acs.jcim.2c01244 .

Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CK on the Road to Exascale.” ArXiv:2205.14741, 2022.

Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.”https://doi.org/10.1016/j.parco.2022.102920__Parallel Computing 111 (2022).https://doi.org/10.1016/j.parco.2022.102920 .

Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.”https://doi.org/10.1016/j.carbon.2020.10.047__Carbon 172 (2021): 497–505.https://doi.org/10.1016/j.carbon.2020.10.047 .

Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.”https://doi.org/10.1002/adma.202008752__Advanced Materials 33, no. 20 (2021): 2008752.https://doi.org/10.1002/adma.202008752 .

Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A N5 Study.”https://doi.org/10.1039/D0CP06185A__Phys. Chem. Chem. Phys. 23 (2021): 6422–32.https://doi.org/10.1039/D0CP06185A .

Gurinov, Andrei, Benedikt Sieland, Andrey Kuzhelev, Hossam Elgabarty, Thomas Kühne, Thomas Prisner, Jan Paradies, Marc Baldus, Konstantin L. Ivanov, and Svetlana Pylaeva. “MixedValence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids.”https://doi.org/10.1002/anie.202103215__Angewandte Chemie International Edition 60, no. 28 (2021): 15371–75.https://doi.org/10.1002/anie.202103215 .

Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.”https://doi.org/10.1063/5.0037319__The Journal of Chemical Physics 154, no. 7 (2021): 074107.https://doi.org/10.1063/5.0037319 .

Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.”https://doi.org/10.1088/2515-7639/ac363d__Journal of Physics: Materials 5, no. 1 (2021).https://doi.org/10.1088/2515-7639/ac363d .

Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C<sub>2</sub>N Materials.”https://doi.org/10.1039/d1ta05122a__Journal of Materials Chemistry A 9, no. 39 (2021): 22563–72.https://doi.org/10.1039/d1ta05122a .