Raghuwanshi, Mohit, Manjusha Chugh, Giovanna Sozzi, Ana Kanevce, Thomas Kühne, Hossein Mirhosseini, Roland Wuerz, and Oana CojocaruMirédin. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            ThinFilm Solar Cells.”https://doi.org/10.1002/adma.202203954__Advanced Materials 34, no. 37 (2022).https://doi.org/10.1002/adma.202203954 .

Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini, Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?”https://doi.org/10.1021/acs.jpcc.2c02984__The Journal of Physical Chemistry C 126, no. 38 (2022): 16215–26.https://doi.org/10.1021/acs.jpcc.2c02984 .

Lepre, Enrico, Julian Joachim Heske, Michal Nowakowski, Ernesto Scoppola, Ivo Zizak, Tobias Heil, Thomas Kühne, Markus Antonietti, Nieves López-Salas, and Josep Albero. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.”https://doi.org/10.1016/j.nanoen.2022.107191__Nano Energy 97 (2022).https://doi.org/10.1016/j.nanoen.2022.107191 .

Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University, 2022.https://doi.org/10.5281/ZENODO.6514905 .

Odziomek, Mateusz, Paolo Giusto, Janina Kossmann, Nadezda V. Tarakina, Julian Joachim Heske, Salvador M. Rivadeneira, Waldemar Keil, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor.”https://doi.org/10.1002/adma.202206405__Advanced Materials 34, no. 40 (2022).https://doi.org/10.1002/adma.202206405 .

Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla, Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.”https://doi.org/10.1016/j.apsusc.2022.154525__Applied Surface Science 604 (2022).https://doi.org/10.1016/j.apsusc.2022.154525 .

Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan, Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.”https://doi.org/10.1002/admi.202200245__Advanced Materials Interfaces 9, no. 20 (2022).https://doi.org/10.1002/admi.202200245 .

Yang, Y., J. Cheramy, Martin Brehm, and Y. Xu. “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and Ab Initio Molecular Dynamics Simulations.”https://doi.org/10.1002/cphc.202200161__ChemPhysChem 23 (11) (2022): e202200161.https://doi.org/10.1002/cphc.202200161 .

Chahal, R., S. Roy, Martin Brehm, S. Banerjee, V. Bryantsev, and S. Lam. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–Zr Molten Salt.”https://doi.org/10.1021/jacsau.2c00526__JACS Au 2 (12) (2022): 2693–2702.https://doi.org/10.1021/jacsau.2c00526 .

Taherivardanjani, S., J. Blasius, Martin Brehm, R. Dötzer, and B. Kirchner. “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.”https://doi.org/10.1021/acs.jpca.2c03133__J. Phys. Chem. A 126 (40) (2022): 7070–83.https://doi.org/10.1021/acs.jpca.2c03133 .

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 .