Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.”https://doi.org/10.1007/978-3-030-79025-7_21__In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021.https://doi.org/10.1007/978-3-030-79025-7_21 .
LibreCat: /record/29936
DOI: 10.1007/978-3-030-79025-7_21

Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.”https://doi.org/10.3390/molecules25173939__Molecules 25 (2020).https://doi.org/10.3390/molecules25173939 .
LibreCat: /record/19679
DOI: 10.3390/molecules25173939

Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.”https://doi.org/10.1016/j.aop.2020.168290__Annals of Physics 421 (2020): 168290.https://doi.org/10.1016/j.aop.2020.168290 .
LibreCat: /record/19680
DOI: https://doi.org/10.1016/j.aop.2020.168290

Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.”https://doi.org/10.1080/00268976.2020.1797920__Molecular Physics, 2020, 1–6.https://doi.org/10.1080/00268976.2020.1797920 .
LibreCat: /record/19681
DOI: 10.1080/00268976.2020.1797920

Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.”https://doi.org/10.1016/j.actamat.2020.09.028__Acta Materialia 200 (2020).https://doi.org/10.1016/j.actamat.2020.09.028 .
LibreCat: /record/19823
DOI: https://doi.org/10.1016/j.actamat.2020.09.028

Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.”https://doi.org/10.1021/acsaem.0c01740__ACS Applied Energy Materials 3, no. 10 (2020): 10061–69.https://doi.org/10.1021/acsaem.0c01740 .
LibreCat: /record/21239
DOI: 10.1021/acsaem.0c01740

Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.”https://doi.org/10.1039/C9TC06837F__J. Mater. Chem. C 8 (2020): 5211–21.https://doi.org/10.1039/C9TC06837F .
LibreCat: /record/17375
DOI: 10.1039/C9TC06837F

Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhehttps://doi.org/10.1038/s41598-020-62638-z__Zhang,https://doi.org/10.1038/s41598-020-62638-z__Nadezdahttps://doi.org/10.1038/s41598-020-62638-z__V  Tarakina, Martinhttps://doi.org/10.1038/s41598-020-62638-z__Oschatz, Rustamhttps://doi.org/10.1038/s41598-020-62638-z__Z. Khaliullin,https://doi.org/10.1038/s41598-020-62638-z__Markushttps://doi.org/10.1038/s41598-020-62638-z__Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.”https://doi.org/10.1038/s41598-020-62638-z__Scientific Reports 10, no. 1 (2020).https://doi.org/10.1038/s41598-020-62638-z .
LibreCat: /record/17379
DOI: 10.1038/s41598-020-62638-z

Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K\'2c and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.”https://doi.org/10.1126/sciadv.aay7074__Science Advances 6, no. 17 (2020).https://doi.org/10.1126/sciadv.aay7074 .
LibreCat: /record/17381
DOI: 10.1126/sciadv.aay7074

Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CK: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”https://doi.org/10.1063/5.0007045__The Journal of Chemical Physics 152, no. 19 (2020): 194103.https://doi.org/10.1063/5.0007045 .
LibreCat: /record/17386
DOI: 10.1063/5.0007045

Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry Mönig. “Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.”https://doi.org/10.1103/PhysRevMaterials.4.063401__Phys. Rev. Materials 4 (2020): 063401.https://doi.org/10.1103/PhysRevMaterials.4.063401 .
LibreCat: /record/19844
DOI: 10.1103/PhysRevMaterials.4.063401

Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.”https://doi.org/10.1039/D0CP04712K__Phys. Chem. Chem. Phys. 22 (2020): 26682–701.https://doi.org/10.1039/D0CP04712K .
LibreCat: /record/21112
DOI: 10.1039/D0CP04712K

Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.”https://doi.org/10.1021/jacs.0c07992__Journal of the American Chemical Society 142, no. 46 (2020): 19570–78.https://doi.org/10.1021/jacs.0c07992 .
LibreCat: /record/21240
DOI: 10.1021/jacs.0c07992

Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.”https://doi.org/10.1039/C9CP06568G__Phys. Chem. Chem. Phys. 22 (2020): 5604–14.https://doi.org/10.1039/C9CP06568G .
LibreCat: /record/17374
DOI: 10.1039/C9CP06568G

Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini, Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.”https://doi.org/10.1016/j.nanoen.2020.104622__Nano Energy 71 (2020): 104622.https://doi.org/10.1016/j.nanoen.2020.104622 .
LibreCat: /record/17376
DOI: https://doi.org/10.1016/j.nanoen.2020.104622

Majumdar, I., S.K. Sahoo, V. Parvan, Hossein Mirhosseini, B. Chacko, Y. Wang, D. Greiner, Thomas Kühne, R. Schlatmann, and I. Lauermann. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.”https://doi.org/10.1016/j.apsusc.2020.148085__Applied Surface Science 538 (2020).https://doi.org/10.1016/j.apsusc.2020.148085 .
LibreCat: /record/33646
DOI: 10.1016/j.apsusc.2020.148085

Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.”https://doi.org/10.1016/j.carbon.2020.10.047__Carbon 172 (2020): 497–505.https://doi.org/10.1016/j.carbon.2020.10.047 .
LibreCat: /record/33647
DOI: 10.1016/j.carbon.2020.10.047

Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsPO4 on the Micrometer and Microsecond Scale.”https://doi.org/10.1063/5.0002167__J. Chem. Phys. 152 (16) (2020): 164110.https://doi.org/10.1063/5.0002167 .
LibreCat: /record/44995
DOI: 10.1063/5.0002167

Brehm, Martin, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J. Kressler. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.”https://doi.org/10.3390/molecules25153539__Molecules 25 (15) (2020): 3539.https://doi.org/10.3390/molecules25153539 .
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

Hunold, J., J. Eisermann, Martin Brehm, and D. Hinderberger. “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water.”https://doi.org/10.1021/acs.jpcb.0c04863__J. Phys. Chem. B 124 (39) (2020): 8601–9.https://doi.org/10.1021/acs.jpcb.0c04863 .
LibreCat: /record/44998
DOI: 10.1021/acs.jpcb.0c04863