Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini, H., Wuerz, R., &; CojocaruMirédin, O. (2022). Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            ThinFilm Solar Cells. Advanced Materials, 34(37), Article 2203954.https://doi.org/10.1002/adma.202203954 

Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., &; Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38), 16215–16226.https://doi.org/10.1021/acs.jpcc.2c02984 

Lepre, E., Heske, J. J., Nowakowski, M., Scoppola, E., Zizak, I., Heil, T., Kühne, T., Antonietti, M., López-Salas, N., &; Albero, J. (2022). Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano Energy, 97, Article 107191.https://doi.org/10.1016/j.nanoen.2022.107191 

Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., &; Sajadi, M. (2022). Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. LibreCat University.https://doi.org/10.5281/ZENODO.6514905 

Odziomek, M., Giusto, P., Kossmann, J., Tarakina, N. V., Heske, J. J., Rivadeneira, S. M., Keil, W., Schmidt, C., Mazzanti, S., Savateev, O., PerdigónToro, L., Neher, D., Kühne, T., Antonietti, M., &; LópezSalas, N. (2022). “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials, 34(40), Article 2206405.https://doi.org/10.1002/adma.202206405 

de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S., Vieth, P., Tiemann, M., Kühne, T., &; Grundmeier, G. (2022). Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science, 604, Article 154525.https://doi.org/10.1016/j.apsusc.2022.154525 

Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T., &; Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20), Article 2200245.https://doi.org/10.1002/admi.202200245 

Yang, Y., Cheramy, J., Brehm, M., &; Xu, Y. (2022). Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid”https://doi.org/10.1002/cphc.202200161__Model and ab initio Molecular Dynamics Simulations. ChemPhysChem, 23 (11), e202200161.https://doi.org/10.1002/cphc.202200161 

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

Taherivardanjani, S., Blasius, J., Brehm, M., Dötzer, R., &; Kirchner, B. (2022). Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives. J. Phys. Chem. A, 126 (40), 7070–7083.https://doi.org/10.1021/acs.jpca.2c03133 

Frömbgen, T., Blasius, J., Alizadeh, V., Chaumont, A., Brehm, M., &; Kirchner, B. (2022). Cluster Analysis in Liquids: A Novel Tool in TRAVIS. J. Chem. Inf. Model., 62 (22), 5634–5644.https://doi.org/10.1021/acs.jcim.2c01244 

Kühne, T., Plessl, C., Schade, R., &; Schütt, O. (2022). CK on the road to exascale. In arXiv:2205.14741.

Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T., &; Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111, Article 102920.https://doi.org/10.1016/j.parco.2022.102920 

Kossmann, J., Piankova, D., V. Tarakina, N., Heske, J. J., Kühne, T., Schmidt, J.,https://doi.org/10.1016/j.carbon.2020.10.047__López-Salas, N. (2021). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505.https://doi.org/10.1016/j.carbon.2020.10.047 

Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D., Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne, T., Mirhosseini, H., Yu, M., &; Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials, 33(20), 2008752.https://doi.org/10.1002/adma.202008752 

Ghasemi, A., Mirhosseini, H., &; Kühne, T. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a N5 study. Phys. Chem. Chem. Phys., 23, 6422–6432.https://doi.org/10.1039/D0CP06185A 

Gurinov, A., Sieland, B., Kuzhelev, A., Elgabarty, H., Kühne, T., Prisner, T., Paradies, J., Baldus, M., Ivanov, K. L., &; Pylaeva, S. (2021). MixedValence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition, 60(28), 15371–15375.https://doi.org/10.1002/anie.202103215 

Ghasemi, S. A., &; Kühne, T. D. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), 074107.https://doi.org/10.1063/5.0037319 

Ranjbar, A., Mirhosseini, H., &; Kühne, T. D. (2021). On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials, 5(1), Article 015001.https://doi.org/10.1088/2515-7639/ac363d 

Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti, M., Kühne, T., &; Oschatz, M. (2021). 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. Journal of Materials Chemistry A, 9(39), 22563–22572.https://doi.org/10.1039/d1ta05122a