@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 
LibreCat: /record/29936
DOI: 10.1007/978-3-030-79025-7_21

@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 
LibreCat: /record/19679
DOI: 10.3390/molecules25173939

@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 
LibreCat: /record/19680
DOI: https://doi.org/10.1016/j.aop.2020.168290

@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 
LibreCat: /record/19681
DOI: 10.1080/00268976.2020.1797920

@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 
LibreCat: /record/19823
DOI: https://doi.org/10.1016/j.actamat.2020.09.028

@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 
LibreCat: /record/21239
DOI: 10.1021/acsaem.0c01740

@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 
LibreCat: /record/17375
DOI: 10.1039/C9TC06837F

@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 
LibreCat: /record/17379
DOI: 10.1038/s41598-020-62638-z

@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 
LibreCat: /record/17381
DOI: 10.1126/sciadv.aay7074

@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 
LibreCat: /record/17386
DOI: 10.1063/5.0007045

@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 
LibreCat: /record/19844
DOI: 10.1103/PhysRevMaterials.4.063401

@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 
LibreCat: /record/21112
DOI: 10.1039/D0CP04712K

@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 
LibreCat: /record/21240
DOI: 10.1021/jacs.0c07992

@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 
LibreCat: /record/17374
DOI: 10.1039/C9CP06568G

@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 
LibreCat: /record/17376
DOI: https://doi.org/10.1016/j.nanoen.2020.104622

@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 
LibreCat: /record/33646
DOI: 10.1016/j.apsusc.2020.148085

@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 
LibreCat: /record/33647
DOI: 10.1016/j.carbon.2020.10.047

@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 
LibreCat: /record/44995
DOI: 10.1063/5.0002167

@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 
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

@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 
LibreCat: /record/44998
DOI: 10.1021/acs.jpcb.0c04863