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83 Publications
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2020 | Journal Article | LibreCat-ID: 41024
J. Gujt et al., “Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction,” Structural Dynamics, vol. 7, no. 3, Art. no. 034101, 2020, doi: 10.1063/4.0000008.
LibreCat
| DOI
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, Art. no. 194103, 2020, doi: 10.1063/5.0007045.
LibreCat
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| arXiv
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, doi: 10.1109/SC41405.2020.00084.
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| arXiv
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, Art. no. 39, 2020, doi: 10.3390/computation8020039.
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| DOI
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| arXiv
2019 | Journal Article | LibreCat-ID: 15723
M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, pp. 1285–1291, 2019, doi: 10.1021/acs.jpcc.9b08781.
LibreCat
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2019 | Journal Article | LibreCat-ID: 15726
M. Chugh, T. Kühne, and S. H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, pp. 14821–14829, 2019, doi: 10.1021/acsami.9b02158.
LibreCat
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2019 | Journal Article | LibreCat-ID: 15725
R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, and H. Mirhosseini, “Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations,” Advanced Theory and Simulations, Art. no. 1900036, 2019, doi: 10.1002/adts.201900036.
LibreCat
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2019 | Journal Article | LibreCat-ID: 34303
H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, no. 1, Art. no. 10002, 2019, doi: 10.1038/s41598-019-46449-5.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 21
D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,” Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019, doi: 10.4208/cicp.OA-2018-0053.
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,” J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018, doi: 10.1021/acs.jpcc.8b06709.
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13210
R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi: 10.1021/acs.chemmater.8b02719.
LibreCat
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2018 | Journal Article | LibreCat-ID: 13208
R. Kormath Madam Raghupathy, T. Kühne, C. Felser, and H. Mirhosseini, “Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations,” Journal of Materials Chemistry C, vol. 6, no. 3, pp. 541–549, 2018, doi: https://doi.org/10.1039/C7TC05311H .
LibreCat
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2018 | Journal Article | LibreCat-ID: 15727
T. Kodalle et al., “Properties of Co‐Evaporated RbInSe 2 Thin Films,” physica status solidi (RRL) – Rapid Research Letters, Art. no. 1800564, 2018, doi: 10.1002/pssr.201800564.
LibreCat
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2018 | Conference Paper | LibreCat-ID: 1590
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,” presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231.
LibreCat
| DOI
| arXiv
2016 | Conference Paper | LibreCat-ID: 169
T. Kühne, H. Hamann, S. Arifulina, and G. Engels, “Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application,” in Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016), 2016, pp. 278--293.
LibreCat
| Files available
| DOI
2016 | Journal Article | LibreCat-ID: 45766
C. John, T. Spura, and T. D. Kühne, “Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics,” Phys. Rev. E, vol. 93, Art. no. 043305, 2016.
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