[{"type":"journal_article","date_created":"2020-01-30T13:10:14Z","extern":"1","publication":"The Journal of Physical Chemistry C","citation":{"apa":"Ghorbani, E., Kiss, J., Mirhosseini, H., Schmidt, M., Windeln, J., Kühne, T., &#38; Felser, C. (2016). Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. <i>The Journal of Physical Chemistry C</i>, 2064–2069. <a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">https://doi.org/10.1021/acs.jpcc.5b11022</a>","ieee":"E. Ghorbani <i>et al.</i>, “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations,” <i>The Journal of Physical Chemistry C</i>, pp. 2064–2069, 2016.","short":"E. Ghorbani, J. Kiss, H. Mirhosseini, M. Schmidt, J. Windeln, T. Kühne, C. Felser, The Journal of Physical Chemistry C (2016) 2064–2069.","chicago":"Ghorbani, Elaheh, Janos Kiss, Hossein Mirhosseini, Markus Schmidt, Johannes Windeln, Thomas Kühne, and Claudia Felser. “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations.” <i>The Journal of Physical Chemistry C</i>, 2016, 2064–69. <a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">https://doi.org/10.1021/acs.jpcc.5b11022</a>.","mla":"Ghorbani, Elaheh, 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.” <i>The Journal of Physical Chemistry C</i>, 2016, pp. 2064–69, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">10.1021/acs.jpcc.5b11022</a>.","ama":"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. <i>The Journal of Physical Chemistry C</i>. 2016:2064-2069. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">10.1021/acs.jpcc.5b11022</a>","bibtex":"@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={<a href=\"https://doi.org/10.1021/acs.jpcc.5b11022\">10.1021/acs.jpcc.5b11022</a>}, 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} }"},"doi":"10.1021/acs.jpcc.5b11022","user_id":"71692","page":"2064-2069","language":[{"iso":"eng"}],"_id":"15734","date_updated":"2022-01-06T06:52:32Z","publication_status":"published","article_type":"original","status":"public","title":"Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations","year":"2016","author":[{"full_name":"Ghorbani, Elaheh","first_name":"Elaheh","last_name":"Ghorbani"},{"full_name":"Kiss, Janos","last_name":"Kiss","first_name":"Janos"},{"first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051"},{"last_name":"Schmidt","first_name":"Markus","full_name":"Schmidt, Markus"},{"first_name":"Johannes","last_name":"Windeln","full_name":"Windeln, Johannes"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"full_name":"Felser, Claudia","first_name":"Claudia","last_name":"Felser"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]}},{"title":"Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics","year":"2016","status":"public","author":[{"last_name":"John","first_name":"Christopher","full_name":"John, Christopher"},{"full_name":"Spura, Thomas","first_name":"Thomas","last_name":"Spura"},{"id":"49079","full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"}],"date_updated":"2023-06-26T08:12:06Z","intvolume":"        93","article_number":"043305","language":[{"iso":"eng"}],"_id":"45766","user_id":"14931","volume":93,"publication":"Phys. Rev. E","citation":{"bibtex":"@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} }","ama":"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. <i>Phys Rev E</i>. 2016;93.","short":"C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).","chicago":"John, Christopher, Thomas Spura, and Thomas D. Kühne. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” <i>Phys. Rev. E</i> 93 (2016).","ieee":"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,” <i>Phys. Rev. E</i>, vol. 93, Art. no. 043305, 2016.","apa":"John, C., Spura, T., &#38; Kühne, T. D. (2016). Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. <i>Phys. Rev. E</i>, <i>93</i>, Article 043305.","mla":"John, Christopher, et al. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” <i>Phys. Rev. E</i>, vol. 93, 043305, 2016."},"date_created":"2023-06-26T08:11:59Z","type":"journal_article","department":[{"_id":"304"}]},{"year":"2016","status":"public","title":"Using Approximate Computing in Scientific Codes","author":[{"id":"24135","first_name":"Michael","orcid":"0000-0002-5708-7632","last_name":"Lass","full_name":"Lass, Michael"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian"}],"date_updated":"2023-09-26T13:25:17Z","language":[{"iso":"eng"}],"_id":"25","user_id":"15278","publication":"Workshop on Approximate Computing (AC)","citation":{"apa":"Lass, M., Kühne, T., &#38; Plessl, C. (2016). Using Approximate Computing in Scientific Codes. <i>Workshop on Approximate Computing (AC)</i>.","mla":"Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” <i>Workshop on Approximate Computing (AC)</i>, 2016.","ieee":"M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016.","ama":"Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: <i>Workshop on Approximate Computing (AC)</i>. ; 2016.","short":"M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.","chicago":"Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In <i>Workshop on Approximate Computing (AC)</i>, 2016.","bibtex":"@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} }"},"quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2017-07-26T15:02:20Z","type":"conference","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}]},{"user_id":"71692","doi":"10.1021/acs.jpcc.5b07639","page":"25197-25203","_id":"15736","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2022-01-06T06:52:32Z","article_type":"original","title":"Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials","status":"public","year":"2015","publication_identifier":{"issn":["1932-7447","1932-7455"]},"author":[{"full_name":"Ghorbani, Elaheh","last_name":"Ghorbani","first_name":"Elaheh"},{"full_name":"Kiss, Janos","first_name":"Janos","last_name":"Kiss"},{"first_name":"Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","id":"71051"},{"first_name":"Guido","last_name":"Roma","full_name":"Roma, Guido"},{"full_name":"Schmidt, Markus","last_name":"Schmidt","first_name":"Markus"},{"full_name":"Windeln, Johannes","last_name":"Windeln","first_name":"Johannes"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"},{"last_name":"Felser","first_name":"Claudia","full_name":"Felser, Claudia"}],"type":"journal_article","date_created":"2020-01-30T13:10:45Z","extern":"1","publication":"The Journal of Physical Chemistry C","citation":{"ieee":"E. Ghorbani <i>et al.</i>, “Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials,” <i>The Journal of Physical Chemistry C</i>, pp. 25197–25203, 2015.","apa":"Ghorbani, E., Kiss, J., Mirhosseini, H., Roma, G., Schmidt, M., Windeln, J., … Felser, C. (2015). Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials. <i>The Journal of Physical Chemistry C</i>, 25197–25203. <a href=\"https://doi.org/10.1021/acs.jpcc.5b07639\">https://doi.org/10.1021/acs.jpcc.5b07639</a>","chicago":"Ghorbani, Elaheh, Janos Kiss, Hossein Mirhosseini, Guido Roma, Markus Schmidt, Johannes Windeln, Thomas Kühne, and Claudia Felser. “Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials.” <i>The Journal of Physical Chemistry C</i>, 2015, 25197–203. <a href=\"https://doi.org/10.1021/acs.jpcc.5b07639\">https://doi.org/10.1021/acs.jpcc.5b07639</a>.","short":"E. Ghorbani, J. Kiss, H. Mirhosseini, G. Roma, M. Schmidt, J. Windeln, T. Kühne, C. Felser, The Journal of Physical Chemistry C (2015) 25197–25203.","mla":"Ghorbani, Elaheh, et al. “Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials.” <i>The Journal of Physical Chemistry C</i>, 2015, pp. 25197–203, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b07639\">10.1021/acs.jpcc.5b07639</a>.","bibtex":"@article{Ghorbani_Kiss_Mirhosseini_Roma_Schmidt_Windeln_Kühne_Felser_2015, title={Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.5b07639\">10.1021/acs.jpcc.5b07639</a>}, journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss, Janos and Mirhosseini, Hossein and Roma, Guido and Schmidt, Markus and Windeln, Johannes and Kühne, Thomas and Felser, Claudia}, year={2015}, pages={25197–25203} }","ama":"Ghorbani E, Kiss J, Mirhosseini H, et al. Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials. <i>The Journal of Physical Chemistry C</i>. 2015:25197-25203. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b07639\">10.1021/acs.jpcc.5b07639</a>"}},{"citation":{"apa":"Spura, T., Elgabarty, H., &#38; Kühne, T. (2015). “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. <i>Physical Chemistry Chemical Physics</i>, <i>17</i>(22), 14355–14359. <a href=\"https://doi.org/10.1039/c4cp05192k\">https://doi.org/10.1039/c4cp05192k</a>","ieee":"T. Spura, H. Elgabarty, and T. Kühne, “‘On-the-fly’ coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer,” <i>Physical Chemistry Chemical Physics</i>, vol. 17, no. 22, pp. 14355–14359, 2015, doi: <a href=\"https://doi.org/10.1039/c4cp05192k\">10.1039/c4cp05192k</a>.","short":"T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.","chicago":"Spura, Thomas, Hossam Elgabarty, and Thomas Kühne. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” <i>Physical Chemistry Chemical Physics</i> 17, no. 22 (2015): 14355–59. <a href=\"https://doi.org/10.1039/c4cp05192k\">https://doi.org/10.1039/c4cp05192k</a>.","mla":"Spura, Thomas, et al. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” <i>Physical Chemistry Chemical Physics</i>, vol. 17, no. 22, Royal Society of Chemistry (RSC), 2015, pp. 14355–59, doi:<a href=\"https://doi.org/10.1039/c4cp05192k\">10.1039/c4cp05192k</a>.","ama":"Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. <i>Physical Chemistry Chemical Physics</i>. 2015;17(22):14355-14359. doi:<a href=\"https://doi.org/10.1039/c4cp05192k\">10.1039/c4cp05192k</a>","bibtex":"@article{Spura_Elgabarty_Kühne_2015, title={“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer}, volume={17}, DOI={<a href=\"https://doi.org/10.1039/c4cp05192k\">10.1039/c4cp05192k</a>}, number={22}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Spura, Thomas and Elgabarty, Hossam and Kühne, Thomas}, year={2015}, pages={14355–14359} }"},"page":"14355-14359","publisher":"Royal Society of Chemistry (RSC)","_id":"34307","user_id":"60250","volume":17,"status":"public","date_created":"2022-12-09T12:12:11Z","type":"journal_article","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"publication":"Physical Chemistry Chemical Physics","issue":"22","abstract":[{"lang":"eng","text":"<p>“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.</p>"}],"language":[{"iso":"eng"}],"doi":"10.1039/c4cp05192k","title":"“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer","year":"2015","author":[{"full_name":"Spura, Thomas","first_name":"Thomas","last_name":"Spura"},{"id":"60250","full_name":"Elgabarty, Hossam","last_name":"Elgabarty","first_name":"Hossam","orcid":"0000-0002-4945-1481"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"publication_identifier":{"issn":["1463-9076","1463-9084"]},"publication_status":"published","date_updated":"2022-12-09T12:19:55Z","intvolume":"        17"},{"citation":{"chicago":"Kessler, Jan, Hossam Elgabarty, Thomas Spura, Kristof Karhan, Pouya Partovi-Azar, Ali A. Hassanali, and Thomas Kühne. “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.” <i>The Journal of Physical Chemistry B</i> 119, no. 31 (2015): 10079–86. <a href=\"https://doi.org/10.1021/acs.jpcb.5b04185\">https://doi.org/10.1021/acs.jpcb.5b04185</a>.","short":"J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali, T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.","apa":"Kessler, J., Elgabarty, H., Spura, T., Karhan, K., Partovi-Azar, P., Hassanali, A. A., &#38; Kühne, T. (2015). Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations. <i>The Journal of Physical Chemistry B</i>, <i>119</i>(31), 10079–10086. <a href=\"https://doi.org/10.1021/acs.jpcb.5b04185\">https://doi.org/10.1021/acs.jpcb.5b04185</a>","ieee":"J. Kessler <i>et al.</i>, “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations,” <i>The Journal of Physical Chemistry B</i>, vol. 119, no. 31, pp. 10079–10086, 2015, doi: <a href=\"https://doi.org/10.1021/acs.jpcb.5b04185\">10.1021/acs.jpcb.5b04185</a>.","ama":"Kessler J, Elgabarty H, Spura T, et al. Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations. <i>The Journal of Physical Chemistry B</i>. 2015;119(31):10079-10086. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.5b04185\">10.1021/acs.jpcb.5b04185</a>","bibtex":"@article{Kessler_Elgabarty_Spura_Karhan_Partovi-Azar_Hassanali_Kühne_2015, title={Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations}, volume={119}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcb.5b04185\">10.1021/acs.jpcb.5b04185</a>}, number={31}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Kessler, Jan and Elgabarty, Hossam and Spura, Thomas and Karhan, Kristof and Partovi-Azar, Pouya and Hassanali, Ali A. and Kühne, Thomas}, year={2015}, pages={10079–10086} }","mla":"Kessler, Jan, et al. “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.” <i>The Journal of Physical Chemistry B</i>, vol. 119, no. 31, American Chemical Society (ACS), 2015, pp. 10079–86, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.5b04185\">10.1021/acs.jpcb.5b04185</a>."},"status":"public","page":"10079-10086","_id":"34309","publisher":"American Chemical Society (ACS)","user_id":"60250","volume":119,"issue":"31","publication":"The Journal of Physical Chemistry B","date_created":"2022-12-09T12:15:34Z","keyword":["Materials Chemistry","Surfaces","Coatings and Films","Physical and Theoretical Chemistry"],"type":"journal_article","title":"Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations","year":"2015","author":[{"last_name":"Kessler","first_name":"Jan","full_name":"Kessler, Jan"},{"id":"60250","full_name":"Elgabarty, Hossam","first_name":"Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481"},{"last_name":"Spura","first_name":"Thomas","full_name":"Spura, Thomas"},{"first_name":"Kristof","last_name":"Karhan","full_name":"Karhan, Kristof"},{"last_name":"Partovi-Azar","first_name":"Pouya","full_name":"Partovi-Azar, Pouya"},{"last_name":"Hassanali","first_name":"Ali A.","full_name":"Hassanali, Ali A."},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"publication_identifier":{"issn":["1520-6106","1520-5207"]},"publication_status":"published","date_updated":"2022-12-09T12:18:31Z","intvolume":"       119","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcb.5b04185"},{"date_created":"2022-12-09T12:13:36Z","keyword":["General Chemical Engineering","General Chemistry"],"type":"journal_article","publication":"Nachrichten aus der Chemie","issue":"3","language":[{"iso":"ger"}],"doi":"10.1002/nadc.201590095","publication_identifier":{"issn":["1439-9598"]},"author":[{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"first_name":"P.","last_name":"Partovi-Azar","full_name":"Partovi-Azar, P."},{"last_name":"Elgabarty","orcid":"0000-0002-4945-1481","first_name":"Hossam","full_name":"Elgabarty, Hossam","id":"60250"}],"title":"Ab-initio-Moleküldynamik","year":"2015","intvolume":"        63","date_updated":"2022-12-09T12:18:16Z","publication_status":"published","citation":{"ama":"Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. <i>Nachrichten aus der Chemie</i>. 2015;63(3):327-335. doi:<a href=\"https://doi.org/10.1002/nadc.201590095\">10.1002/nadc.201590095</a>","bibtex":"@article{Kühne_Partovi-Azar_Elgabarty_2015, title={Ab-initio-Moleküldynamik}, volume={63}, DOI={<a href=\"https://doi.org/10.1002/nadc.201590095\">10.1002/nadc.201590095</a>}, number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Kühne, Thomas and Partovi-Azar, P. and Elgabarty, Hossam}, year={2015}, pages={327–335} }","mla":"Kühne, Thomas, et al. “Ab-initio-Moleküldynamik.” <i>Nachrichten aus der Chemie</i>, vol. 63, no. 3, Wiley, 2015, pp. 327–35, doi:<a href=\"https://doi.org/10.1002/nadc.201590095\">10.1002/nadc.201590095</a>.","short":"T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015) 327–335.","chicago":"Kühne, Thomas, P. Partovi-Azar, and Hossam Elgabarty. “Ab-initio-Moleküldynamik.” <i>Nachrichten aus der Chemie</i> 63, no. 3 (2015): 327–35. <a href=\"https://doi.org/10.1002/nadc.201590095\">https://doi.org/10.1002/nadc.201590095</a>.","apa":"Kühne, T., Partovi-Azar, P., &#38; Elgabarty, H. (2015). Ab-initio-Moleküldynamik. <i>Nachrichten aus der Chemie</i>, <i>63</i>(3), 327–335. <a href=\"https://doi.org/10.1002/nadc.201590095\">https://doi.org/10.1002/nadc.201590095</a>","ieee":"T. Kühne, P. Partovi-Azar, and H. Elgabarty, “Ab-initio-Moleküldynamik,” <i>Nachrichten aus der Chemie</i>, vol. 63, no. 3, pp. 327–335, 2015, doi: <a href=\"https://doi.org/10.1002/nadc.201590095\">10.1002/nadc.201590095</a>."},"publisher":"Wiley","_id":"34308","page":"327-335","volume":63,"user_id":"60250","status":"public"},{"keyword":["General Physics and Astronomy","General Biochemistry","Genetics and Molecular Biology","General Chemistry"],"type":"journal_article","department":[{"_id":"304"}],"date_created":"2022-12-09T12:16:04Z","issue":"1","publication":"Nature Communications","doi":"10.1038/ncomms9318","article_number":"8318","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2023-06-26T07:56:31Z","intvolume":"         6","title":"Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments","year":"2015","author":[{"full_name":"Elgabarty, Hossam","first_name":"Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","id":"60250"},{"last_name":"Khaliullin","first_name":"Rustam Z.","full_name":"Khaliullin, Rustam Z."},{"id":"49079","full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}],"publication_identifier":{"issn":["2041-1723"]},"citation":{"apa":"Elgabarty, H., Khaliullin, R. Z., &#38; Kühne, T. D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. <i>Nature Communications</i>, <i>6</i>(1), Article 8318. <a href=\"https://doi.org/10.1038/ncomms9318\">https://doi.org/10.1038/ncomms9318</a>","ieee":"H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,” <i>Nature Communications</i>, vol. 6, no. 1, Art. no. 8318, 2015, doi: <a href=\"https://doi.org/10.1038/ncomms9318\">10.1038/ncomms9318</a>.","chicago":"Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” <i>Nature Communications</i> 6, no. 1 (2015). <a href=\"https://doi.org/10.1038/ncomms9318\">https://doi.org/10.1038/ncomms9318</a>.","short":"H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).","mla":"Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” <i>Nature Communications</i>, vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:<a href=\"https://doi.org/10.1038/ncomms9318\">10.1038/ncomms9318</a>.","ama":"Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. <i>Nature Communications</i>. 2015;6(1). doi:<a href=\"https://doi.org/10.1038/ncomms9318\">10.1038/ncomms9318</a>","bibtex":"@article{Elgabarty_Khaliullin_Kühne_2015, title={Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments}, volume={6}, DOI={<a href=\"https://doi.org/10.1038/ncomms9318\">10.1038/ncomms9318</a>}, number={18318}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne, Thomas D.}, year={2015} }"},"user_id":"14931","volume":6,"_id":"34310","publisher":"Springer Science and Business Media LLC","status":"public"},{"citation":{"mla":"Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave Function.” <i>Phys. Rev. E</i>, vol. 90, 053304, 2014.","bibtex":"@article{Calcavecchia_Pederiva_Kalos_Kühne_2014, title={Sign problem of the fermionic shadow wave function}, volume={90}, number={053304}, journal={Phys. Rev. E}, author={Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin H. and Kühne, Thomas D.}, year={2014} }","ama":"Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. <i>Phys Rev E</i>. 2014;90.","ieee":"F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem of the fermionic shadow wave function,” <i>Phys. Rev. E</i>, vol. 90, Art. no. 053304, 2014.","apa":"Calcavecchia, F., Pederiva, F., Kalos, M. H., &#38; Kühne, T. D. (2014). Sign problem of the fermionic shadow wave function. <i>Phys. Rev. E</i>, <i>90</i>, Article 053304.","short":"F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014).","chicago":"Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” <i>Phys. Rev. E</i> 90 (2014)."},"publication":"Phys. Rev. E","date_created":"2023-06-26T08:16:46Z","department":[{"_id":"304"}],"type":"journal_article","author":[{"last_name":"Calcavecchia","first_name":"Francesco","full_name":"Calcavecchia, Francesco"},{"first_name":"Francesco","last_name":"Pederiva","full_name":"Pederiva, Francesco"},{"full_name":"Kalos, Malvin H.","last_name":"Kalos","first_name":"Malvin H."},{"id":"49079","first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."}],"title":"Sign problem of the fermionic shadow wave function","status":"public","year":"2014","intvolume":"        90","date_updated":"2023-06-26T08:16:54Z","_id":"45767","language":[{"iso":"eng"}],"article_number":"053304","volume":90,"user_id":"14931"},{"department":[{"_id":"304"}],"type":"journal_article","date_created":"2023-06-26T08:23:49Z","citation":{"short":"T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013).","chicago":"Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” <i>Nature Commun.</i> 4 (2013).","ieee":"T. D. Kühne and R. Z. Khaliullin, “Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water,” <i>Nature Commun.</i>, vol. 4, Art. no. 1450, 2013.","apa":"Kühne, T. D., &#38; Khaliullin, R. Z. (2013). Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. <i>Nature Commun.</i>, <i>4</i>, Article 1450.","bibtex":"@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450}, journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.}, year={2013} }","ama":"Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. <i>Nature Commun</i>. 2013;4.","mla":"Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” <i>Nature Commun.</i>, vol. 4, 1450, 2013."},"publication":"Nature Commun.","volume":4,"user_id":"14931","_id":"45769","language":[{"iso":"eng"}],"article_number":"1450","intvolume":"         4","date_updated":"2023-06-26T08:24:15Z","author":[{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne","id":"49079"},{"full_name":"Khaliullin, Rustam Z.","last_name":"Khaliullin","first_name":"Rustam Z."}],"title":"Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water","year":"2013","status":"public"}]