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83 Publications
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2020 | Journal Article | LibreCat-ID: 41024
Gujt J, Zimmer P, Zysk F, et al. Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics. 2020;7(3). doi:10.1063/4.0000008
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045
LibreCat
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass M, Schade R, Kühne T, Plessl C. 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). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
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| arXiv
2019 | Journal Article | LibreCat-ID: 13225
Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839
LibreCat
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2019 | Journal Article | LibreCat-ID: 13236
Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F
LibreCat
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2019 | Journal Article | LibreCat-ID: 15723
Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781
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2019 | Journal Article | LibreCat-ID: 15726
Chugh M, Kühne T, Mirhosseini SH. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. Published online 2019:14821-14829. doi:10.1021/acsami.9b02158
LibreCat
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2019 | Journal Article | LibreCat-ID: 15725
Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations. Published online 2019. doi:10.1002/adts.201900036
LibreCat
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2019 | Journal Article | LibreCat-ID: 34303
Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5
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2019 | Journal Article | LibreCat-ID: 21
Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36. doi:10.1109/LES.2017.2760923
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709
LibreCat
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2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719
LibreCat
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2018 | Journal Article | LibreCat-ID: 13208
Kormath Madam Raghupathy R, Kühne T, Felser C, Mirhosseini H. Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. Journal of Materials Chemistry C. 2018;6(3):541-549. doi:https://doi.org/10.1039/C7TC05311H
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2018 | Journal Article | LibreCat-ID: 15727
Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co‐Evaporated RbInSe 2 Thin Films. physica status solidi (RRL) – Rapid Research Letters. Published online 2018. doi:10.1002/pssr.201800564
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2018 | Conference Paper | LibreCat-ID: 1590
Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: Proc. Platform for Advanced Scientific Computing (PASC) Conference. ACM; 2018. doi:10.1145/3218176.3218231
LibreCat
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| arXiv
2016 | Conference Paper | LibreCat-ID: 169
Kühne T, Hamann H, Arifulina S, Engels G. 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). LNCS 9594. ; 2016:278--293. doi:10.1007/978-3-319-30668-1_18
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| DOI
2016 | Journal Article | LibreCat-ID: 15734
Ghorbani E, Kiss J, Mirhosseini H, et al. Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. The Journal of Physical Chemistry C. 2016:2064-2069. doi:10.1021/acs.jpcc.5b11022
LibreCat
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2016 | Journal Article | LibreCat-ID: 45766
John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys Rev E. 2016;93.
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