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 .

Ojha, Deepak, and Thomas Kühne. “Hydrogen Bond Dynamics of Interfacial Water Molecules Revealed from Two-Dimensional Vibrational Sum-Frequency Generation Spectroscopy.”https://doi.org/10.1038/s41598-021-81635-4__Scientific Reports 11, no. 1 (2021).https://doi.org/10.1038/s41598-021-81635-4 .

Pylaeva, Svetlana, Patrick Marx, Gurjot Singh, Thomas Kühne, Michael Roemelt, and Hossam Elgabarty. “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.”https://doi.org/10.1021/acs.jpca.0c11296__The Journal of Physical Chemistry A 125, no. 3 (2021): 867–74.https://doi.org/10.1021/acs.jpca.0c11296 .

Kessler, Jan, Francesco Calcavecchia, and Thomas Kühne. “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo.”https://doi.org/10.1002/adts.202000269__Advanced Theory and Simulations 4, no. 4 (2021).https://doi.org/10.1002/adts.202000269 .

Ghasemi, Alireza, and Thomas 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).https://doi.org/10.1063/5.0037319 .

Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.”https://doi.org/10.1088/2053-1591/ac1965__Materials Research Express 8, no. 8 (2021).https://doi.org/10.1088/2053-1591/ac1965 .

Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.”https://doi.org/10.3390/mi12101212__Micromachines 12, no. 10 (2021).https://doi.org/10.3390/mi12101212 .

Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.”https://doi.org/10.1021/acs.jpcc.1c03947__The Journal of Physical Chemistry C 125, no. 25 (2021): 13749–58.https://doi.org/10.1021/acs.jpcc.1c03947 .

Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi, and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.”https://doi.org/10.1016/j.commatsci.2021.110567__Computational Materials Science 197 (2021).https://doi.org/10.1016/j.commatsci.2021.110567 .

Balos, Vasileios, Hossam Elgabarty, Martin Wolf, Thomas Kühne, Roland Netz, Douwe Jan Bonthuis, Naveen Kaliannan, Philip Loche, Tobias Kampfrath, and Mohsen Sajadi. “Ultrafast Solvent-to-Solvent and Solvent-to-Solute Energy Transfer Driven by Single-Cycle THz Electric Fields.”https://doi.org/10.1117/12.2594143__In Terahertz Emitters, Receivers, and Applications XII, edited by Manijeh Razeghi and Alexei N. Baranov. SPIE, 2021.https://doi.org/10.1117/12.2594143 .