@inbookRamaswami_Kenter_Kühne_Plessl_2021, place=Cham, title=Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing, DOI=10.1007/978-3-030-79025-7_21, booktitle=Applied Reconfigurable Computing. Architectures, Tools, and Applications, publisher=Springer International Publishing, author=Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian, year=2021 

@articleOjha_Kühne_2020, title=“On-The-Fly”10.3390/molecules25173939__Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface, volume=25, DOI=10.3390/molecules25173939, number=3939, journal=Molecules, author=Ojha, Deepak and Kühne, Thomas D., year=2020 

@articleKühne_Heske_Prodan_2020, title=Disordered crystals from first principles II: Transport coefficients, volume=421, DOI=https://doi.org/10.1016/j.aop.2020.168290, journal=Annals of Physics, author=Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil, year=2020, pages=168290 

@articleSalem_Kühne_2020, title=Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis, DOI=10.1080/00268976.2020.1797920, journal=Molecular Physics, author=Salem, M. Alaraby and Kühne, Thomas D., year=2020, pages=1–6 

@articleElizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020, title=Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films, volume=200, DOI=https://doi.org/10.1016/j.actamat.2020.09.028, journal=Acta Materialia, author=Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry, year=2020 

@articleSahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title=Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon, volume=3, DOI=10.1021/acsaem.0c01740, number=10, journal=ACS Applied Energy Materials, publisher=American Chemical Society, author=Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas, year=2020, pages=10061–10069 

@articleZhou_Khazaei_Ranjbar_Wang_Kühne_Ohno_Kawazoe_Liang_2020, title=Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study, volume=8, DOI=10.1039/C9TC06837F, journal=J. Mater. Chem. C, publisher=The Royal Society of Chemistry, author=Zhou, Jiaqi and Khazaei, Mohammad and Ranjbar, Ahmad and Wang, Vei and Kühne, Thomas D. and Ohno, Kaoru and Kawazoe, Yoshiyuki and Liang, Yunye, year=2020, pages=5211–5221 

@articleKumar Sahoo_Heske_Azadi_Zhang_V  Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title=On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials, volume=10, DOI=10.1038/s41598-020-62638-z, number=1, journal=Scientific Reports, author=Kumar Sahoo, Sudhir10.1038/s41598-020-62638-z__and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe10.1038/s41598-020-62638-z__and V  Tarakina,10.1038/s41598-020-62638-z__Nadezda10.1038/s41598-020-62638-z__and Oschatz, Martin10.1038/s41598-020-62638-z__and Z. Khaliullin, Rustam10.1038/s41598-020-62638-z__and Antonietti,10.1038/s41598-020-62638-z__Markus10.1038/s41598-020-62638-z__and Kühne, Thomas, year=2020 

@articleElgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K‑Sajadi_2020, title=Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation, volume=6, DOI=10.1126/sciadv.aay7074, number=17, journal=Science Advances, publisher=American Association for the Advancement of Science, author=Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and K\'2c Thomas D. and Sajadi, Mohsen, year=2020 

@articleKühne_Iannuzzi_Del Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title=CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, volume=152, DOI=10.1063/5.0007045, number=19, journal=The Journal of Chemical Physics, publisher=AIP Publishing, author=Kühne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al., year=2020, pages=194103 

@articleElizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020, title= Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces, volume=4, DOI=10.1103/PhysRevMaterials.4.063401, journal=Phys. Rev. Materials, publisher=American Physical Society, author=Elizabeth, Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi, Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini, Hossein and Mönig, Harry, year=2020, pages=063401 

@articleMirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020, title=In silico investigation of Cu(In,Ga)Se2-based solar cells, volume=22, DOI=10.1039/D0CP04712K, journal=Phys. Chem. Chem. Phys., publisher=The Royal Society of Chemistry, author=Mirhosseini, S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas, year=2020, pages=26682–26701 

@articleYu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et al._2020, title=A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices, volume=142, DOI=10.1021/jacs.0c07992, number=46, journal=Journal of the American Chemical Society, publisher=American Chemical Society, author=Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein and et al., year=2020, pages=19570–19578 

@articleIbaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et al._2020, title=Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy, volume=22, DOI=10.1039/C9CP06568G, journal=Phys. Chem. Chem. Phys., publisher=The Royal Society of Chemistry, author=Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini, Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich, Dirk and Wagner, Markus R. and Kühne, Thomas and et al., year=2020, pages=5604–5614 

@articleSchöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et al._2020, title=Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells, volume=71, DOI=https://doi.org/10.1016/j.nanoen.2020.104622, journal=Nano Energy, author=Schöppe, Philipp and Schönherr, Sven and Chugh, Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer, Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang and et al., year=2020, pages=104622 

@articleMajumdar_Sahoo_Parvan_Mirhosseini_Chacko_Wang_Greiner_Kühne_Schlatmann_Lauermann_2020, title=Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study, volume=538, DOI=10.1016/j.apsusc.2020.148085, number=148085, journal=Applied Surface Science, publisher=Elsevier BV, author=Majumdar, I. and Sahoo, S.K. and Parvan, V. and Mirhosseini, Hossein and Chacko, B. and Wang, Y. and Greiner, D. and Kühne, Thomas and Schlatmann, R. and Lauermann, I., year=2020 

@articleKossmann_Piankova_Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2020, title=Guanine condensates as covalent materials and the concept of cryptopores, volume=172, DOI=10.1016/j.carbon.2020.10.047, journal=Carbon, publisher=Elsevier BV, author=Kossmann, Janina and Piankova, Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves, year=2020, pages=497–505 

@articleDreßler_Kabbe_Brehm_Sebastiani_2020, title=Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsPO4 on the Micrometer and Microsecond Scale, volume=152 (16), DOI=10.1063/5.0002167, journal=J. Chem. Phys., author=Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D., year=2020, pages=164110 

@articleBrehm_Radicke_Pulst_Shaabani_Sebastiani_Kressler_2020, title=Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions, volume=25 (15), DOI=10.3390/molecules25153539, journal=Molecules, author=Brehm, Martin and Radicke, J. and Pulst, M. and Shaabani, F. and Sebastiani, D. and Kressler, J., year=2020, pages=3539 

@articleHunold_Eisermann_Brehm_Hinderberger_2020, title=Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water, volume=124 (39), DOI=10.1021/acs.jpcb.0c04863, journal=J. Phys. Chem. B, author=Hunold, J. and Eisermann, J. and Brehm, Martin and Hinderberger, D., year=2020, pages=8601–8609