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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 

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 

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 

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 

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 

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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 

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 

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 

Ranjbar, A., Mirhosseini, H., &; Kühne, T. (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 

da Silva, M. A. R., Silva, I. F., Xue, Q., Lo, B. T. W., Tarakina, N. V., Nunes, B. N., Adler, P., Sahoo, S. K., Bahnemann, D. W., López-Salas, N., Savateev, A., Ribeiro, C., Kühne, T., Antonietti, M., &; Teixeira, I. F. (2021). Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental, 304, Article 120965.https://doi.org/10.1016/j.apcatb.2021.120965 

Mai, L., Maniar, D., Zysk, F., Schöbel, J., Kühne, T., Loos, K., &; Devi, A. (2021). Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions, 51(4), 1384–1394.https://doi.org/10.1039/d1dt03753f 

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