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44 Publications


2019 | Journal Article | LibreCat-ID: 15739
@article{Azadi_Kühne_2019, title={Unconventional phase III of high-pressure solid hydrogen}, volume={100}, DOI={10.1103/physrevb.100.155103}, journal={Physical Review B}, author={Azadi, Sam and Kühne, Thomas D.}, year={2019}, pages={155103–5} }
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2019 | Journal Article | LibreCat-ID: 15740
@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}, volume={124}, 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 D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }
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2019 | Journal Article | LibreCat-ID: 16320
@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}, DOI={10.1021/acs.jpca.9b00463}, journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}, year={2019}, pages={3575–3581} }
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2019 | Dissertation | LibreCat-ID: 16327
@book{Müller_2019, place={Paderborn}, title={  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]}, DOI={10.17619/UNIPB/1-705}, author={Müller, Patrick}, year={2019} }
LibreCat | DOI | Download (ext.)
 

2019 | Journal Article | LibreCat-ID: 13211
@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2019, title={Properties of Co-Evaporated RbInSe2 Thin Films}, volume={13}, DOI={10.1002/pssr.201800564}, number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John Wiley & Sons, Ltd}, 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 D and Kaufmann, Christian A and Mirhosseini, Hossein}, year={2019}, pages={1800564} }
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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} }
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2019 | Journal Article | LibreCat-ID: 13230
@article{ Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}, volume={11}, DOI={10.1021/acsami.9b02158}, number={16}, journal={ACS Applied Materials & Interfaces}, publisher={American Chemical Society}, author={ Chugh, Manjusha and Kühne, Thomas D. and Mirhosseini, Hossein}, year={2019}, pages={14821−14829} }
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2019 | Journal Article | LibreCat-ID: 13232
@article{Kaliannan_Henao Aristizabal_Wiebeler_Zysk_Ohto_Nagata_D. Kühne_2019, title={Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface}, volume={0}, DOI={10.1080/00268976.2019.1620358}, number={0}, journal={Molecular Physics}, publisher={Taylor & Francis}, author={Kaliannan, Naveen Kumar and Henao Aristizabal, Andres and Wiebeler, Hendrik and Zysk, Frederik and Ohto, Tatsuhiko and Nagata, Yuki and D. Kühne, Thomas}, year={2019}, pages={1–10} }
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2019 | Journal Article | LibreCat-ID: 13233
@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}, volume={123}, DOI={10.1021/acs.jpca.9b00463}, number={16}, journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}, year={2019}, pages={3575–3581} }
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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} }
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2019 | Journal Article | LibreCat-ID: 13237
@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, journal={Scientific Reports}, author={Elgabarty, Hossam and Kaliannan, Naveen Kumar and Kühne, Thomas D.}, year={2019}, pages={10002} }
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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} }
LibreCat | DOI | arXiv
 

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
 

2018 | Journal Article | LibreCat-ID: 16321
@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}, DOI={10.1002/jcc.25641}, journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }
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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 D. 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} }
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2018 | Journal Article | LibreCat-ID: 13405
@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}, DOI={10.1002/jcc.25641}, journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }
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2017 | Journal Article | LibreCat-ID: 16319
@article{Zimmer_Müller_Burkhardt_Schepper_Neuba_Steube_Dietrich_Flörke_Mangold_Gerhards_et al._2017, title={N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction}, DOI={10.1002/ejic.201700064}, journal={European Journal of Inorganic Chemistry}, author={Zimmer, Peter and Müller, Patrick and Burkhardt, Lukas and Schepper, Rahel and Neuba, Adam and Steube, Jakob and Dietrich, Fabian and Flörke, Ulrich and Mangold, Stefan and Gerhards, Markus and et al.}, year={2017}, pages={1504–1509} }
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2017 | Journal Article | LibreCat-ID: 13238
@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}, volume={38}, DOI={10.1002/jcc.24878}, number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282} }
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2017 | Journal Article | LibreCat-ID: 13239
@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion quantum Monte Carlo}, volume={146}, DOI={10.1063/1.4976836}, number={8}, journal={The Journal of Chemical Physics}, author={Azadi, Sam and Kühne, Thomas D.}, year={2017}, pages={084503} }
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2017 | Journal Article | LibreCat-ID: 13417
@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}, DOI={10.1002/jcc.24878}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }
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2016 | Conference Paper | LibreCat-ID: 25
@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }
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2016 | Journal Article | LibreCat-ID: 13240
@article{Partovi-Azar_Berg_Sanna_Kühne_2016, title={Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory}, volume={116}, DOI={10.1002/qua.25150}, number={15}, journal={International Journal of Quantum Chemistry}, author={Partovi-Azar, Pouya and Berg, Matthias and Sanna, Simone and Kühne, Thomas D.}, year={2016}, pages={1160–1165} }
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2016 | Journal Article | LibreCat-ID: 13241
@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations}, volume={37}, DOI={10.1002/jcc.24398}, number={19}, journal={Journal of Computational Chemistry}, author={Köster, Andreas and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }
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