@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 
LibreCat: /record/45009
DOI: 10.1021/acs.jcim.2c01244

@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 
LibreCat: /record/32404
arXiv: 2205.14741

@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 
LibreCat: /record/33684
DOI: 10.1016/j.parco.2022.102920

@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 
LibreCat: /record/21207
DOI: https://doi.org/10.1016/j.carbon.2020.10.047

@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 
LibreCat: /record/22220
DOI: https://doi.org/10.1002/adma.202008752

@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 
LibreCat: /record/29700
DOI: 10.1039/D0CP06185A

@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 
LibreCat: /record/33653
DOI: 10.1002/anie.202103215

@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 
LibreCat: /record/29699
DOI: 10.1063/5.0037319

@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 
LibreCat: /record/33587
DOI: 10.1088/2515-7639/ac363d

@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 
LibreCat: /record/33643
DOI: 10.1039/d1ta05122a

@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 
LibreCat: /record/33645
DOI: 10.1038/s41598-021-81635-4

@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 
LibreCat: /record/33644
DOI: 10.1021/acs.jpca.0c11296

@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 
LibreCat: /record/33649
DOI: 10.1002/adts.202000269

@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 
LibreCat: /record/33648
DOI: 10.1063/5.0037319

@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 
LibreCat: /record/33655
DOI: 10.1088/2053-1591/ac1965

@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 
LibreCat: /record/33658
DOI: 10.3390/mi12101212

@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 
LibreCat: /record/33651
DOI: 10.1021/acs.jpcc.1c03947

@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 
LibreCat: /record/33657
DOI: 10.1016/j.commatsci.2021.110567

@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 
LibreCat: /record/33654
DOI: 10.1117/12.2594143

@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 
LibreCat: /record/33656
DOI: 10.1016/j.carbon.2021.05.026