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83 Publications


2021 | Book Chapter | LibreCat-ID: 29936
A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.
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2020 | Journal Article | LibreCat-ID: 19680
T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.
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2020 | Journal Article | LibreCat-ID: 19823
A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.
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2020 | Journal Article | LibreCat-ID: 21239
S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no. 10, pp. 10061–10069, 2020.
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2020 | Journal Article | LibreCat-ID: 21241
H. Wiebeler, R. Kormath Madam Raghupathy, S. H. Mirhosseini, and T. Kühne, “Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors,” Journal of Physics: Materials, vol. 4, no. 1, p. 015004, 2020.
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2020 | Journal Article | LibreCat-ID: 17379
S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.
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2020 | Journal Article | LibreCat-ID: 19844
A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.
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2020 | Journal Article | LibreCat-ID: 21112
S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.
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2020 | Journal Article | LibreCat-ID: 21240
M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi: 10.1021/jacs.0c07992.
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2020 | Journal Article | LibreCat-ID: 17374
J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G.
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2020 | Journal Article | LibreCat-ID: 17376
P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.
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2020 | Journal Article | LibreCat-ID: 34302
H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020, doi: 10.1126/sciadv.aay7074.
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2020 | Journal Article | LibreCat-ID: 34301
H. Elgabarty and T. Kühne, “Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences,” Physical Chemistry Chemical Physics, vol. 22, no. 19, pp. 10397–10411, 2020, doi: 10.1039/c9cp06960g.
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2020 | Journal Article | LibreCat-ID: 33646
I. Majumdar et al., “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study,” Applied Surface Science, vol. 538, Art. no. 148085, 2020, doi: 10.1016/j.apsusc.2020.148085.
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2020 | Journal Article | LibreCat-ID: 33647
J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2020, doi: 10.1016/j.carbon.2020.10.047.
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2020 | Journal Article | LibreCat-ID: 41024
J. Gujt et al., “Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction,” Structural Dynamics, vol. 7, no. 3, Art. no. 034101, 2020, doi: 10.1063/4.0000008.
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2020 | Journal Article | LibreCat-ID: 16277 | OA
T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi: 10.1063/5.0007045.
LibreCat | Files available | DOI | Download (ext.) | arXiv
 

2020 | Conference Paper | LibreCat-ID: 16898
M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.
LibreCat | DOI | Download (ext.) | arXiv
 

2020 | Journal Article | LibreCat-ID: 12878 | OA
V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no. 39, 2020, doi: 10.3390/computation8020039.
LibreCat | DOI | Download (ext.) | arXiv
 

2019 | Journal Article | LibreCat-ID: 13225
T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O,” ChemPhysChem, vol. 20, no. 0, pp. 1–6, 2019.
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