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 
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DOI: 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 
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DOI: 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 
LibreCat: /record/33683
DOI: 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 
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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 
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DOI: 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 
LibreCat: /record/33691
DOI: 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 
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DOI: 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 
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DOI: 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 
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DOI: 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 
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DOI: 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 
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Kühne, T., Plessl, C., Schade, R., &; Schütt, O. (2022). CK on the road to exascale. In arXiv:2205.14741.
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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 
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DOI: 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 
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DOI: 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 
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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 
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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 
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DOI: 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 
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DOI: 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 
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DOI: 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 
LibreCat: /record/33643
DOI: 10.1039/d1ta05122a