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 
LibreCat: /record/45009
DOI: 10.1021/acs.jcim.2c01244

Kühne, T., Plessl, C., Schade, R., &; Schütt, O. (2022). CK on the road to exascale. In arXiv:2205.14741.
LibreCat: /record/32404
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 
LibreCat: /record/33684
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 
LibreCat: /record/21207
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 
LibreCat: /record/22220
DOI: 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 
LibreCat: /record/29700
DOI: 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 
LibreCat: /record/33653
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 
LibreCat: /record/29699
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 
LibreCat: /record/33587
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

Ojha, D., &; Kühne, T. (2021). Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy. Scientific Reports, 11(1), Article 2456.https://doi.org/10.1038/s41598-021-81635-4 
LibreCat: /record/33645
DOI: 10.1038/s41598-021-81635-4

Pylaeva, S., Marx, P., Singh, G., Kühne, T., Roemelt, M., &; Elgabarty, H. (2021). Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A, 125(3), 867–874.https://doi.org/10.1021/acs.jpca.0c11296 
LibreCat: /record/33644
DOI: 10.1021/acs.jpca.0c11296

Kessler, J., Calcavecchia, F., &; Kühne, T. (2021). Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Advanced Theory and Simulations, 4(4), Article 2000269.https://doi.org/10.1002/adts.202000269 
LibreCat: /record/33649
DOI: 10.1002/adts.202000269

Ghasemi, A., &; Kühne, T. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), Article 074107.https://doi.org/10.1063/5.0037319 
LibreCat: /record/33648
DOI: 10.1063/5.0037319

Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., &; Kühne, T. (2021). A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express, 8(8), Article 085502.https://doi.org/10.1088/2053-1591/ac1965 
LibreCat: /record/33655
DOI: 10.1088/2053-1591/ac1965

Partovi-Azar, P., &; Kühne, T. (2021). Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article 1212.https://doi.org/10.3390/mi12101212 
LibreCat: /record/33658
DOI: 10.3390/mi12101212

Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti, M., Savateev, A., &; Kühne, T. (2021). Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. The Journal of Physical Chemistry C, 125(25), 13749–13758.https://doi.org/10.1021/acs.jpcc.1c03947 
LibreCat: /record/33651
DOI: 10.1021/acs.jpcc.1c03947

Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., &; Kühne, T. (2021). An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science, 197, Article 110567.https://doi.org/10.1016/j.commatsci.2021.110567 
LibreCat: /record/33657
DOI: 10.1016/j.commatsci.2021.110567

Balos, V., Elgabarty, H., Wolf, M., Kühne, T., Netz, R., Bonthuis, D. J., Kaliannan, N., Loche, P., Kampfrath, T., &; Sajadi, M. (2021). Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In M. Razeghi &; A. N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII. SPIE.https://doi.org/10.1117/12.2594143 
LibreCat: /record/33654
DOI: 10.1117/12.2594143

Wang, M., Ranjbar, A., Kühne, T., Belosludov, R. V., Kawazoe, Y., &; Liang, Y. (2021). A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. Carbon, 181, 370–378.https://doi.org/10.1016/j.carbon.2021.05.026 
LibreCat: /record/33656
DOI: 10.1016/j.carbon.2021.05.026