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144 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: 19679
D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.
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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: 19681
M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics, pp. 1–6, 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: 17375
J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221, 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: 17381
H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020.
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2020 | Journal Article | LibreCat-ID: 17386
T. D. 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, p. 194103, 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.
LibreCat | DOI
 

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: 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: 44995
C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale,” J. Chem. Phys., vol. 152 (16), p. 164110, 2020, doi: 10.1063/5.0002167.
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2020 | Journal Article | LibreCat-ID: 44997
M. Brehm, 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,” Molecules, vol. 25 (15), p. 3539, 2020, doi: 10.3390/molecules25153539.
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2020 | Journal Article | LibreCat-ID: 44998
J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,” J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi: 10.1021/acs.jpcb.0c04863.
LibreCat | DOI
 

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