@articleOjha_Kühne_2021, title=Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy, volume=11, DOI=10.1038/s41598-021-81635-4, number=12456, journal=Scientific Reports, publisher=Springer Science and Business Media LLC, author=Ojha, Deepak and Kühne, Thomas, year=2021 

@articlePylaeva_Marx_Singh_Kühne_Roemelt_Elgabarty_2021, title=Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids, volume=125, DOI=10.1021/acs.jpca.0c11296, number=3, journal=The Journal of Physical Chemistry A, publisher=American Chemical Society (ACS), author=Pylaeva, Svetlana and Marx, Patrick and Singh, Gurjot and Kühne, Thomas and Roemelt, Michael and Elgabarty, Hossam, year=2021, pages=867–874 

@articleKessler_Calcavecchia_Kühne_2021, title=Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo, volume=4, DOI=10.1002/adts.202000269, number=42000269, journal=Advanced Theory and Simulations, publisher=Wiley, author=Kessler, Jan and Calcavecchia, Francesco and Kühne, Thomas, year=2021 

@articleGhasemi_Kühne_2021, title=Artificial neural networks for the kinetic energy functional of non-interacting fermions, volume=154, DOI=10.1063/5.0037319, number=7074107, journal=The Journal of Chemical Physics, publisher=AIP Publishing, author=Ghasemi, Alireza and Kühne, Thomas, year=2021 

@articleChugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title=A combinatorial study of electrochemical anion intercalation into graphite, volume=8, DOI=10.1088/2053-1591/ac1965, number=8085502, journal=Materials Research Express, publisher=IOP Publishing, author=Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan and Mirhosseini, Hossein and Kühne, Thomas, year=2021 

@articlePartovi-Azar_Kühne_2021, title=Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase, volume=12, DOI=10.3390/mi12101212, number=101212, journal=Micromachines, publisher=MDPI AG, author=Partovi-Azar, Pouya and Kühne, Thomas, year=2021 

@articleSahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021, title=Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials, volume=125, DOI=10.1021/acs.jpcc.1c03947, number=25, journal=The Journal of Physical Chemistry C, publisher=American Chemical Society (ACS), author=Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas, year=2021, pages=13749–13758 

@articleMirhosseini_Tahmasbi_Kuchana_Ghasemi_Kühne_2021, title=An automated approach for developing neural network interatomic potentials with FLAME, volume=197, DOI=10.1016/j.commatsci.2021.110567, number=110567, journal=Computational Materials Science, publisher=Elsevier BV, author=Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and Ghasemi, Alireza and Kühne, Thomas, year=2021 

@inproceedingsBalos_Elgabarty_Wolf_Kühne_Netz_Bonthuis_Kaliannan_Loche_Kampfrath_Sajadi_2021, title=Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields, DOI=10.1117/12.2594143, booktitle=Terahertz Emitters, Receivers, and Applications XII, publisher=SPIE, author=Balos, Vasileios and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Netz, Roland and Bonthuis, Douwe Jan and Kaliannan, Naveen and Loche, Philip and Kampfrath, Tobias and Sajadi, Mohsen, editor=Razeghi, Manijeh and Baranov, Alexei N., year=2021 

@articleWang_Ranjbar_Kühne_Belosludov_Kawazoe_Liang_2021, title=A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states, volume=181, DOI=10.1016/j.carbon.2021.05.026, journal=Carbon, publisher=Elsevier BV, author=Wang, Mengying and Ranjbar, Ahmad and Kühne, Thomas and Belosludov, Rodion V. and Kawazoe, Yoshiyuki and Liang, Yunye, year=2021, pages=370–378 

@articleRanjbar_Mirhosseini_Kühne_2021, title=On topological materials as photocatalysts for water splitting by visible light, volume=5, DOI=10.1088/2515-7639/ac363d, number=1015001, journal=Journal of Physics: Materials, publisher=IOP Publishing, author=Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas, year=2021 

@articleda Silva_Silva_Xue_Lo_Tarakina_Nunes_Adler_Sahoo_Bahnemann_López-Salas_et al._2021, title=Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst, volume=304, DOI=10.1016/j.apcatb.2021.120965, number=120965, journal=Applied Catalysis B: Environmental, publisher=Elsevier BV, author=da Silva, Marcos A.R. and Silva, Ingrid F. and Xue, Qi and Lo, Benedict T.W. and Tarakina, Nadezda V. and Nunes, Barbara N. and Adler, Peter and Sahoo, Sudhir K. and Bahnemann, Detlef W. and López-Salas, Nieves and et al., year=2021 

@articleMai_Maniar_Zysk_Schöbel_Kühne_Loos_Devi_2021, title=Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum, volume=51, DOI=10.1039/d1dt03753f, number=4, journal=Dalton Transactions, publisher=Royal Society of Chemistry (RSC), author=Mai, Lukas and Maniar, Dina and Zysk, Frederik and Schöbel, Judith and Kühne, Thomas and Loos, Katja and Devi, Anjana, year=2021, pages=1384–1394 

@articleRoos_Brehm_2021, title=A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures, volume=23, DOI=10.1039/D0CP04537C, journal=Phys. Chem. Chem. Phys., author=Roos, E. and Brehm, Martin, year=2021, pages=1242–1253 

@articleBrehm_Thomas_2021, title=Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations, volume=26 (7), DOI=10.3390/molecules26071875, journal=Molecules, author=Brehm, Martin and Thomas, M., year=2021, pages=1875 

@articleRoy_Brehm_Sharma_Wu_Maltsev_Halstenberg_Gallington_Mahurin_Dai_Ivanov_et al._2021, title=Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics, volume=125 (22), DOI=10.1021/acs.jpcb.1c03786, journal=J. Phys. Chem. B, author=Roy, S. and Brehm, Martin and Sharma, S. and Wu, F. and Maltsev, D. and Halstenberg, P. and Gallington, L. and Mahurin, S. and Dai, S. and Ivanov, A. and et al., year=2021, pages=5971–5982 

@articleTriolo_Pietro_Mele_Celso_Brehm_Lisio_Martinelli_Chater_Russina_2021, title=Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent, volume=154, DOI=10.1063/5.0054048, journal=J. Chem. Phys., author=Triolo, A. and Pietro, M. E. Di and Mele, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Martinelli, A. and Chater, P. and Russina, O., year=2021, pages=244501 

@articleCodescu_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2021, title=Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate, volume=125 (9), DOI=10.1021/acs.jpca.0c10191, journal=J. Phys. Chem. A, author=Codescu, M.-A. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J., year=2021, pages=1845–1859 

@articleMukherjee_Tripathi_Brehm_Riplinger_Dutta_2021, title=Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study, volume=17 (1), DOI=10.1021/acs.jctc.0c00655, journal=J. Chem. Theory Comput., author=Mukherjee, M. and Tripathi, D. and Brehm, Martin and Riplinger, C. and Dutta, A. K., year=2021, pages=105–116 

@articleTriolo_Celso_Brehm_Lisio_Russina_2021, title=Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization, volume=331, DOI=10.1016/j.molliq.2021.115750, journal=J. Mol. Liq., author=Triolo, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Russina, O., year=2021, pages=115750