@articleRaghuwanshi_Chugh_Sozzi_Kanevce_Kühne_Mirhosseini_Wuerz_CojocaruMirédin_2022, title=Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            ThinFilm Solar Cells, volume=34, DOI=10.1002/adma.202203954, number=372203954, journal=Advanced Materials, publisher=Wiley, author=Raghuwanshi, Mohit and Chugh, Manjusha and Sozzi, Giovanna and Kanevce, Ana and Kühne, Thomas and Mirhosseini, Hossein and Wuerz, Roland and CojocaruMirédin, Oana, year=2022 

@articleIbaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title=Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?, volume=126, DOI=10.1021/acs.jpcc.2c02984, number=38, journal=The Journal of Physical Chemistry C, publisher=American Chemical Society (ACS), author=Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan, year=2022, pages=16215–16226 

@articleLepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022, title=Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid, volume=97, DOI=10.1016/j.nanoen.2022.107191, number=107191, journal=Nano Energy, publisher=Elsevier BV, author=Lepre, Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas, Nieves and Albero, Josep, year=2022 

@bookBalos_Kaliannan_Elgabarty_Wolf_Kühne_Sajadi_2022, title=Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water, DOI=10.5281/ZENODO.6514905, publisher=LibreCat University, author=Balos, Vasileios and Kaliannan, Naveen Kumar and Elgabarty, Hossam and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen, year=2022 

@articleOdziomek_Giusto_Kossmann_Tarakina_Heske_Rivadeneira_Keil_Schmidt_Mazzanti_Savateev_et al._2022, title=“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor, volume=34, DOI=10.1002/adma.202206405, number=402206405, journal=Advanced Materials, publisher=Wiley, author=Odziomek, Mateusz and Giusto, Paolo and Kossmann, Janina and Tarakina, Nadezda V. and Heske, Julian Joachim and Rivadeneira, Salvador M. and Keil, Waldemar and Schmidt, Claudia and Mazzanti, Stefano and Savateev, Oleksandr and et al., year=2022 

@articlede los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022, title=Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS, volume=604, DOI=10.1016/j.apsusc.2022.154525, number=154525, journal=Applied Surface Science, publisher=Elsevier BV, author=de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido, year=2022 

@articleWeinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title=The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity, volume=9, DOI=10.1002/admi.202200245, number=202200245, journal=Advanced Materials Interfaces, publisher=Wiley, author=Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan, Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael, year=2022 

@articleYang_Cheramy_Brehm_Xu_2022, title=Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid”10.1002/cphc.202200161__Model and ab initio Molecular Dynamics Simulations, volume=23 (11), DOI=10.1002/cphc.202200161, journal=ChemPhysChem, author=Yang, Y. and Cheramy, J. and Brehm, Martin and Xu, Y., year=2022, pages=e202200161 

@articleChahal_Roy_Brehm_Banerjee_Bryantsev_Lam_2022, title=Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–Zr Molten Salt, volume=2 (12), DOI=10.1021/jacsau.2c00526, journal=JACS Au, author=Chahal, R. and Roy, S. and Brehm, Martin and Banerjee, S. and Bryantsev, V. and Lam, S., year=2022, pages=2693–2702 

@articleTaherivardanjani_Blasius_Brehm_Dötzer_Kirchner_2022, title=Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives, volume=126 (40), DOI=10.1021/acs.jpca.2c03133, journal=J. Phys. Chem. A, author=Taherivardanjani, S. and Blasius, J. and Brehm, Martin and Dötzer, R. and Kirchner, B., year=2022, pages=7070–7083 

@articleFrömbgen_Blasius_Alizadeh_Chaumont_Brehm_Kirchner_2022, title=Cluster Analysis in Liquids: A Novel Tool in TRAVIS, volume=62 (22), DOI=10.1021/acs.jcim.2c01244, journal=J. Chem. Inf. Model., author=Frömbgen, T. and Blasius, J. and Alizadeh, V. and Chaumont, A. and Brehm, Martin and Kirchner, B., year=2022, pages=5634–5644 

@articleKühne_Plessl_Schade_Schütt_2022, title=CK on the road to exascale, journal=arXiv:2205.14741, author=Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole, year=2022 

@articleSchade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et al._2022, title=Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms, volume=111, DOI=10.1016/j.parco.2022.102920, number=102920, journal=Parallel Computing, publisher=Elsevier BV, author=Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas and et al., year=2022 

@articleKossmann_Piankova_V. Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2021, title=Guanine condensates as covalent materials and the concept of cryptopores, volume=172, DOI=https://doi.org/10.1016/j.carbon.2020.10.047, journal=Carbon, author=Kossmann, Janina and Piankova, Diana and V. Tarakina, Nadezda and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves, year=2021, pages=497–505 

@articleWang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et al._2021, title=Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions, volume=33, DOI=https://doi.org/10.1002/adma.202008752, number=20, journal=Advanced Materials, author=Wang, Xia and Kormath Madam Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi and Lin, Kui and Hantusch, Martin and Sofer, Zdenbk and Li, Baohua and Zschech, Ehrenfried and et al., year=2021, pages=2008752 

@articleGhasemi_Mirhosseini_Kühne_2021, title=Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a N5 study, volume=23, DOI=10.1039/D0CP06185A, journal=Phys. Chem. Chem. Phys., publisher=The Royal Society of Chemistry, author=Ghasemi, Alireza and Mirhosseini, Hossein and Kühne, Thomas, year=2021, pages=6422–6432 

@articleGurinov_Sieland_Kuzhelev_Elgabarty_Kühne_Prisner_Paradies_Baldus_Ivanov_Pylaeva_2021, title=MixedValence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids, volume=60, DOI=10.1002/anie.202103215, number=28, journal=Angewandte Chemie International Edition, publisher=Wiley, author=Gurinov, Andrei and Sieland, Benedikt and Kuzhelev, Andrey and Elgabarty, Hossam and Kühne, Thomas and Prisner, Thomas and Paradies, Jan and Baldus, Marc and Ivanov, Konstantin L. and Pylaeva, Svetlana, year=2021, pages=15371–15375 

@articleGhasemi_Kühne_2021, title=Artificial neural networks for the kinetic energy functional of non-interacting fermions, volume=154, DOI=10.1063/5.0037319, number=7, journal=The Journal of Chemical Physics, author=Ghasemi, S. Alireza and Kühne, Thomas D., year=2021, pages=074107 

@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 D, year=2021 

@articleHeske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021, title=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, volume=9, DOI=10.1039/d1ta05122a, number=39, journal=Journal of Materials Chemistry A, publisher=Royal Society of Chemistry (RSC), author=Heske, Julian Joachim and Walczak, Ralf and Epping, Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas and Oschatz, Martin, year=2021, pages=22563–22572