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46 Publications


2021 | Journal Article | LibreCat-ID: 21207
J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2021.
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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: 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: 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: 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.
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2020 | Journal Article | LibreCat-ID: 16277
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, 2020.
LibreCat | Files available | DOI | Download (ext.) | arXiv
 

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.
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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.
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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.
LibreCat | DOI | arXiv
 

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: 12878
V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, 2020.
LibreCat | DOI | Download (ext.) | arXiv
 

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: 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.
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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: 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: 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: 19844
A. Elizabeth et al., “Oxidation/reduction cycles and their reversible effect on the dipole formation at $\mathrmCuInSe_2$ surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020.
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2019 | Dissertation | LibreCat-ID: 16327
P. Müller,   Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn, 2019.
LibreCat | DOI | Download (ext.)
 

2019 | Journal Article | LibreCat-ID: 21364
R. Grauke et al., “Impact of Al Activators on Structure and Catalytic Performance of Cr Catalysts in Homogeneous Ethylene Oligomerization – A Multitechnique            in situ/operando            Study,” ChemCatChem, pp. 1025–1035, 2019.
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