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53 Publications
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne, Thomas, 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, 194103, 2020, doi:10.1063/5.0007045.
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039.
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| arXiv
2019 | Journal Article | LibreCat-ID: 15738
Ohto, Tatsuhiko, et al. “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface.” The Journal of Physical Chemistry Letters, vol. 10, 2019, pp. 4914–19, doi:10.1021/acs.jpclett.9b01983.
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2019 | Journal Article | LibreCat-ID: 15739
Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” Physical Review B, vol. 100, 2019, pp. 155103–05, doi:10.1103/physrevb.100.155103.
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2019 | Journal Article | LibreCat-ID: 15740
Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, vol. 124, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.
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2019 | Journal Article | LibreCat-ID: 16320
Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A, 2019, pp. 3575–81, doi:10.1021/acs.jpca.9b00463.
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2019 | Dissertation | LibreCat-ID: 16327
Müller, Patrick. 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]. 2019, doi:10.17619/UNIPB/1-705.
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2019 | Journal Article | LibreCat-ID: 13211
Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica Status Solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, John Wiley & Sons, Ltd, 2019, p. 1800564, doi:10.1002/pssr.201800564.
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2019 | Journal Article | LibreCat-ID: 13225
Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem, vol. 20, no. 0, 2019, pp. 1–6, doi:10.1002/cphc.201900839.
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2019 | Journal Article | LibreCat-ID: 13232
Kaliannan, Naveen Kumar, et al. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.” Molecular Physics, vol. 0, no. 0, Taylor & Francis, 2019, pp. 1–10, doi:10.1080/00268976.2019.1620358.
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2019 | Journal Article | LibreCat-ID: 13233
Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A, vol. 123, no. 16, 2019, pp. 3575–81, doi:10.1021/acs.jpca.9b00463.
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2019 | Journal Article | LibreCat-ID: 13236
Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable Energy Fuels, The Royal Society of Chemistry, 2019, doi:10.1039/C9SE00486F.
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2019 | Journal Article | LibreCat-ID: 13237
Elgabarty, Hossam, et al. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports, vol. 9, 2019, p. 10002, doi:10.1038/s41598-019-46449-5.
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2019 | Journal Article | LibreCat-ID: 13230
Chugh, Manjusha, et al. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces, vol. 11, no. 16, American Chemical Society, 2019, p. 14821−14829, doi:10.1021/acsami.9b02158.
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2019 | Journal Article | LibreCat-ID: 21
Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational Physics, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:10.4208/cicp.OA-2018-0053.
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| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems Letters, vol. 10, no. 2, IEEE, 2018, pp. 33–36, doi:10.1109/LES.2017.2760923.
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| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C, vol. 122, no. 37, 2018, pp. 21202–09, doi:10.1021/acs.jpcc.8b06709.
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2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” Chemistry of Materials, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:10.1021/acs.chemmater.8b02719.
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2018 | Journal Article | LibreCat-ID: 13405
Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641.
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