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53 Publications
2022 | Journal Article | LibreCat-ID: 33691
de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science, vol. 604, 154525, Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33685 | 
Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol. 9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245.
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2022 | Preprint | LibreCat-ID: 32404
Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.
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| arXiv
2021 | Journal Article | LibreCat-ID: 22220
Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials, vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29700
Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 29699
Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics, vol. 154, no. 7, 2021, p. 074107, doi:10.1063/5.0037319.
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2021 | Book Chapter | LibreCat-ID: 29936
Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19679
Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules, vol. 25, 3939, 2020, doi:10.3390/molecules25173939.
LibreCat
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2020 | Journal Article | LibreCat-ID: 19680
Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.
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2020 | Journal Article | LibreCat-ID: 19681
Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, pp. 1–6, doi:10.1080/00268976.2020.1797920.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 21239
Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:10.1021/acsaem.0c01740.
LibreCat
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2020 | Journal Article | LibreCat-ID: 17375
Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C, vol. 8, The Royal Society of Chemistry, 2020, pp. 5211–21, doi:10.1039/C9TC06837F.
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.
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2020 | Journal Article | LibreCat-ID: 17381
Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances, vol. 6, no. 17, American Association for the Advancement of Science, 2020, doi:10.1126/sciadv.aay7074.
LibreCat
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2020 | Journal Article | LibreCat-ID: 17386
Kühne, Thomas D., 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, AIP Publishing, 2020, p. 194103, doi:10.1063/5.0007045.
LibreCat
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2020 | Journal Article | LibreCat-ID: 19844
Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401.
LibreCat
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2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 26682–701, doi:10.1039/D0CP04712K.
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2020 | Journal Article | LibreCat-ID: 21240
Yu, Minghao, 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, American Chemical Society, 2020, pp. 19570–78, doi:10.1021/jacs.0c07992.
LibreCat
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2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 5604–14, doi:10.1039/C9CP06568G.
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| DOI
2020 | Journal Article | LibreCat-ID: 17376
Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy, vol. 71, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622.
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