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1305 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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2021 | Journal Article | LibreCat-ID: 41007
P. Dierks et al., “Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(ii) complexes,” Chemical Communications, vol. 57, no. 54, pp. 6640–6643, 2021, doi: 10.1039/d1cc01716k.
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2020 | Journal Article | LibreCat-ID: 25301
B. Scherer, I. L. Kottenstedde, W. Bremser, and F.-M. Matysik, “Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations,” Polymer Testing, Art. no. 106786, 2020, doi: 10.1016/j.polymertesting.2020.106786.
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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.
LibreCat | DOI
 

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: 23599
V. Savikhin et al., “GIWAXS-SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing-incidence wide-angle X-ray scattering of organic materials,” Journal of Applied Crystallography, vol. 53, pp. 1108–1129, 2020, doi: 10.1107/s1600576720005476.
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2020 | Journal Article | LibreCat-ID: 23600
J. Gebers et al., “Crystallization and Organic Field‐Effect Transistor Performance of a Hydrogen‐Bonded Quaterthiophene,” Chemistry – A European Journal, vol. 26, pp. 10265–10275, 2020, doi: 10.1002/chem.201904562.
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2020 | Journal Article | LibreCat-ID: 23601
M. Abdelsamie, J. Xu, K. Bruening, C. J. Tassone, H.-G. Steinrück, and M. F. Toney, “Impact of Processing on Structural and Compositional Evolution in Mixed Metal Halide Perovskites during Film Formation,” Advanced Functional Materials, vol. 30, p. 2001752, 2020, doi: 10.1002/adfm.202001752.
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2020 | Journal Article | LibreCat-ID: 23602
T. R. Tanim et al., “Heterogeneous Behavior of Lithium Plating during Extreme Fast Charging,” Cell Reports Physical Science, vol. 1, p. 100114, 2020, doi: 10.1016/j.xcrp.2020.100114.
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2020 | Journal Article | LibreCat-ID: 23603
S. E. Bone, H.-G. Steinrück, and M. F. Toney, “Advanced Characterization in Clean Water Technologies,” Joule, vol. 4, pp. 1637–1659, 2020, doi: 10.1016/j.joule.2020.06.020.
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2020 | Journal Article | LibreCat-ID: 23604
R. M. Kasse, N. R. Geise, J. S. Ko, J. Nelson Weker, H.-G. Steinrück, and M. F. Toney, “Understanding additive controlled lithium morphology in lithium metal batteries,” Journal of Materials Chemistry A, vol. 8, pp. 16960–16972, 2020, doi: 10.1039/d0ta06020h.
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2020 | Journal Article | LibreCat-ID: 23605
B. D. Paulsen et al., “Time‐Resolved Structural Kinetics of an Organic Mixed Ionic–Electronic Conductor,” Advanced Materials, vol. 32, p. 2003404, 2020, doi: 10.1002/adma.202003404.
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2020 | Journal Article | LibreCat-ID: 23606
H.-G. Steinrück et al., “Interfacial Speciation Determines Interfacial Chemistry: X‐ray‐Induced Lithium Fluoride Formation from Water‐in‐salt Electrolytes on Solid Surfaces,” Angewandte Chemie International Edition, vol. 59, pp. 23180–23187, 2020, doi: 10.1002/anie.202007745.
LibreCat | DOI
 

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