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83 Publications
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2020 | Journal Article | LibreCat-ID: 41024
@article{Gujt_Zimmer_Zysk_Süß_Felser_Bauer_Kühne_2020, title={Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction}, volume={7}, DOI={10.1063/4.0000008}, number={3034101}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Gujt, Jure and Zimmer, Peter and Zysk, Frederik and Süß, Vicky and Felser, Claudia and Bauer, Matthias and Kühne, Thomas}, year={2020} }
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }
LibreCat
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }
LibreCat
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }
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| arXiv
2019 | Journal Article | LibreCat-ID: 13225
@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={10.1002/cphc.201900839}, number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}, year={2019}, pages={1–6} }
LibreCat
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2019 | Journal Article | LibreCat-ID: 13236
@article{Walczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019, title={Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}, DOI={10.1039/C9SE00486F}, journal={Sustainable Energy Fuels}, publisher={The Royal Society of Chemistry}, author={Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}, year={2019} }
LibreCat
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2019 | Journal Article | LibreCat-ID: 15723
@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, DOI={10.1021/acs.jpcc.9b08781}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }
LibreCat
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2019 | Journal Article | LibreCat-ID: 15726
@article{Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}, DOI={10.1021/acsami.9b02158}, journal={ACS Applied Materials & Interfaces}, author={Chugh, Manjusha and Kühne, Thomas and Mirhosseini, S. Hossein}, year={2019}, pages={14821–14829} }
LibreCat
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2019 | Journal Article | LibreCat-ID: 15725
@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations}, DOI={10.1002/adts.201900036}, number={1900036}, journal={Advanced Theory and Simulations}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein}, year={2019} }
LibreCat
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2019 | Journal Article | LibreCat-ID: 34303
@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, number={110002}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Kaliannan, Naveen Kaliannan and Kühne, Thomas}, year={2019} }
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2019 | Journal Article | LibreCat-ID: 21
@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}, volume={25}, DOI={10.4208/cicp.OA-2018-0053}, number={2}, journal={Communications in Computational Physics}, publisher={Global Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 20
@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={10.1109/LES.2017.2760923}, number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }
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| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}, volume={122}, DOI={10.1021/acs.jpcc.8b06709}, number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209} }
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2018 | Journal Article | LibreCat-ID: 13210
@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={10.1021/acs.chemmater.8b02719}, number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society}, author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800} }
LibreCat
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2018 | Journal Article | LibreCat-ID: 13208
@article{Kormath Madam Raghupathy_Kühne_Felser_Mirhosseini_2018, title={Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations}, volume={6}, DOI={https://doi.org/10.1039/C7TC05311H }, number={3}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={541–549} }
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2018 | Journal Article | LibreCat-ID: 15727
@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2018, title={Properties of Co‐Evaporated RbInSe 2 Thin Films}, DOI={10.1002/pssr.201800564}, number={1800564}, journal={physica status solidi (RRL) – Rapid Research Letters}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A. and Gunder, René and Schlatmann, Rutger and Kühne, Thomas and Kaufmann, Christian A. and Mirhosseini, S. Hossein}, year={2018} }
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2018 | Conference Paper | LibreCat-ID: 1590
@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY, USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}, DOI={10.1145/3218176.3218231}, booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference}, publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}, year={2018} }
LibreCat
| DOI
| arXiv
2016 | Conference Paper | LibreCat-ID: 169
@inproceedings{Kühne_Hamann_Arifulina_Engels_2016, series={LNCS 9594}, title={Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application}, DOI={10.1007/978-3-319-30668-1_18}, booktitle={Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)}, author={Kühne, Thomas and Hamann, Heiko and Arifulina, Svetlana and Engels, Gregor}, year={2016}, pages={278--293}, collection={LNCS 9594} }
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2016 | Journal Article | LibreCat-ID: 15734
@article{Ghorbani_Kiss_Mirhosseini_Schmidt_Windeln_Kühne_Felser_2016, title={Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations}, DOI={10.1021/acs.jpcc.5b11022}, journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss, Janos and Mirhosseini, Hossein and Schmidt, Markus and Windeln, Johannes and Kühne, Thomas and Felser, Claudia}, year={2016}, pages={2064–2069} }
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2016 | Journal Article | LibreCat-ID: 45766
@article{John_Spura_Kühne_2016, title={Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics}, volume={93}, number={043305}, journal={Phys. Rev. E}, author={John, Christopher and Spura, Thomas and Kühne, Thomas D.}, year={2016} }
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