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 .

Wang, Mengying, Ahmad Ranjbar, Thomas Kühne, Rodion V. Belosludov, Yoshiyuki Kawazoe, and Yunye Liang. “A Theoretical Investigation of Topological Phase Modulation in Carbide MXenes: Role of Image Potential States.”https://doi.org/10.1016/j.carbon.2021.05.026__Carbon 181 (2021): 370–78.https://doi.org/10.1016/j.carbon.2021.05.026 .

Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.”https://doi.org/10.1088/2515-7639/ac363d__Journal of Physics: Materials 5, no. 1 (2021).https://doi.org/10.1088/2515-7639/ac363d .

Silva, Marcos A.R. da, Ingrid F. Silva, Qi Xue, Benedict T.W. Lo, Nadezda V. Tarakina, Barbara N. Nunes, Peter Adler, et al. “Sustainable Oxidation Catalysis Supported by Light: Fe-Poly (Heptazine Imide) as a Heterogeneous Single-Atom Photocatalyst.”https://doi.org/10.1016/j.apcatb.2021.120965__Applied Catalysis B: Environmental 304 (2021).https://doi.org/10.1016/j.apcatb.2021.120965 .

Mai, Lukas, Dina Maniar, Frederik Zysk, Judith Schöbel, Thomas Kühne, Katja Loos, and Anjana Devi. “Influence of Different Ester Side Groups in Polymers on the Vapor Phase Infiltration with Trimethyl Aluminum.”https://doi.org/10.1039/d1dt03753f__Dalton Transactions 51, no. 4 (2021): 1384–94.https://doi.org/10.1039/d1dt03753f .

Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.”https://doi.org/10.1039/D0CP04537C__Phys. Chem. Chem. Phys. 23 (2021): 1242–53.https://doi.org/10.1039/D0CP04537C .

Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.”https://doi.org/10.3390/molecules26071875__Molecules 26 (7) (2021): 1875.https://doi.org/10.3390/molecules26071875 .

Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics.”https://doi.org/10.1021/acs.jpcb.1c03786__J. Phys. Chem. B 125 (22) (2021): 5971–82.https://doi.org/10.1021/acs.jpcb.1c03786 .

Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.”https://doi.org/10.1063/5.0054048__J. Chem. Phys. 154 (2021): 244501.https://doi.org/10.1063/5.0054048 .

Codescu, M.-A., M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.”https://doi.org/10.1021/acs.jpca.0c10191__J. Phys. Chem. A 125 (9) (2021): 1845–59.https://doi.org/10.1021/acs.jpca.0c10191 .

Mukherjee, M., D. Tripathi, Martin Brehm, C. Riplinger, and A. K. Dutta. “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.”https://doi.org/10.1021/acs.jctc.0c00655__J. Chem. Theory Comput. 17 (1) (2021): 105–16.https://doi.org/10.1021/acs.jctc.0c00655 .

Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.”https://doi.org/10.1016/j.molliq.2021.115750__J. Mol. Liq. 331 (2021): 115750.https://doi.org/10.1016/j.molliq.2021.115750 .