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Paderborn. <a href=\"https://doi.org/10.17619/UNIPB/1-745\">https://doi.org/10.17619/UNIPB/1-745</a>","ieee":"L. Burkhardt, <i>  Probing Iron-Ligand interactions by combining modern high-resolution hard X-ray spectroscopy and density functional theory : a powerful methodology in cases where conventional methods fail / vorgelegt von Lukas Burkhardt ; [Prof. Dr. Matthias Bauer (Erstgutachter), Prof. Dr. Thomas Kühne (Zweitgutachter), Jun. Prof. Dr. Stephan Hohloch (Drittprüfer)]</i>. Paderborn, 2019.","ama":"Burkhardt L. <i>  Probing Iron-Ligand Interactions by Combining Modern High-Resolution Hard X-Ray Spectroscopy and Density Functional Theory : A Powerful Methodology in Cases Where Conventional Methods Fail / Vorgelegt von Lukas Burkhardt ; [Prof. Dr. Matthias Bauer (Erstgutachter), Prof. Dr. Thomas Kühne (Zweitgutachter), Jun. Prof. Dr. Stephan Hohloch (Drittprüfer)]</i>. Paderborn; 2019. doi:<a href=\"https://doi.org/10.17619/UNIPB/1-745\">10.17619/UNIPB/1-745</a>","bibtex":"@book{Burkhardt_2019, place={Paderborn}, title={  Probing Iron-Ligand interactions by combining modern high-resolution hard X-ray spectroscopy and density functional theory : a powerful methodology in cases where conventional methods fail / vorgelegt von Lukas Burkhardt ; [Prof. Dr. Matthias Bauer (Erstgutachter), Prof. Dr. Thomas Kühne (Zweitgutachter), Jun. Prof. Dr. Stephan Hohloch (Drittprüfer)]}, DOI={<a href=\"https://doi.org/10.17619/UNIPB/1-745\">10.17619/UNIPB/1-745</a>}, author={Burkhardt, Lukas}, year={2019} }","mla":"Burkhardt, Lukas. <i>  Probing Iron-Ligand Interactions by Combining Modern High-Resolution Hard X-Ray Spectroscopy and Density Functional Theory : A Powerful Methodology in Cases Where Conventional Methods Fail / Vorgelegt von Lukas Burkhardt ; [Prof. Dr. Matthias Bauer (Erstgutachter), Prof. Dr. Thomas Kühne (Zweitgutachter), Jun. 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Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]</i>. 2019, doi:<a href=\"https://doi.org/10.17619/UNIPB/1-705\">10.17619/UNIPB/1-705</a>.","bibtex":"@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={<a href=\"https://doi.org/10.17619/UNIPB/1-705\">10.17619/UNIPB/1-705</a>}, author={Müller, Patrick}, year={2019} }","ama":"Müller P. <i>  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]</i>. 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Paderborn. <a href=\"https://doi.org/10.17619/UNIPB/1-705\">https://doi.org/10.17619/UNIPB/1-705</a>","chicago":"Müller, Patrick. <i>  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]</i>. Paderborn, 2019. <a href=\"https://doi.org/10.17619/UNIPB/1-705\">https://doi.org/10.17619/UNIPB/1-705</a>.","short":"P. Müller,   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], Paderborn, 2019."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"place":"Paderborn","date_created":"2020-03-23T11:10:56Z","type":"dissertation","department":[{"_id":"43"},{"_id":"35"},{"_id":"306"},{"_id":"304"}]},{"language":[{"iso":"eng"}],"doi":"10.1002/pssr.201800564","author":[{"last_name":"Kodalle","first_name":"Tim","full_name":"Kodalle, Tim"},{"last_name":"Kormath Madam Raghupathy","first_name":"Ramya","orcid":"https://orcid.org/0000-0003-4667-9744","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692"},{"last_name":"Bertram","first_name":"Tobias","full_name":"Bertram, Tobias"},{"full_name":"Maticiuc, Natalia","last_name":"Maticiuc","first_name":"Natalia"},{"full_name":"Yetkin, Hasan A","last_name":"Yetkin","first_name":"Hasan A"},{"first_name":"René","last_name":"Gunder","full_name":"Gunder, René"},{"full_name":"Schlatmann, Rutger","first_name":"Rutger","last_name":"Schlatmann"},{"full_name":"Kühne, Thomas D","first_name":"Thomas D","last_name":"Kühne"},{"first_name":"Christian A","last_name":"Kaufmann","full_name":"Kaufmann, Christian A"},{"first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051"}],"title":"Properties of Co-Evaporated RbInSe2 Thin Films","year":"2019","intvolume":"        13","publication_status":"published","date_updated":"2022-01-06T06:51:31Z","date_created":"2019-09-13T12:53:03Z","department":[{"_id":"304"}],"type":"journal_article","publication":"physica status solidi (RRL)--Rapid Research Letters","issue":"3","_id":"13211","publisher":"John Wiley & Sons, Ltd","page":"1800564","volume":13,"user_id":"71692","status":"public","citation":{"ieee":"T. Kodalle <i>et al.</i>, “Properties of Co-Evaporated RbInSe2 Thin Films,” <i>physica status solidi (RRL)--Rapid Research Letters</i>, vol. 13, no. 3, p. 1800564, 2019.","apa":"Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., … Mirhosseini, H. (2019). Properties of Co-Evaporated RbInSe2 Thin Films. <i>Physica Status Solidi (RRL)--Rapid Research Letters</i>, <i>13</i>(3), 1800564. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>","chicago":"Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin Films.” <i>Physica Status Solidi (RRL)--Rapid Research Letters</i> 13, no. 3 (2019): 1800564. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>.","short":"T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564.","mla":"Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.” <i>Physica Status Solidi (RRL)--Rapid Research Letters</i>, vol. 13, no. 3, John Wiley &#38; Sons, Ltd, 2019, p. 1800564, doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>.","bibtex":"@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={<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>}, number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John Wiley &#38; 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} }","ama":"Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. <i>physica status solidi (RRL)--Rapid Research Letters</i>. 2019;13(3):1800564. doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"author":[{"last_name":"Clark","first_name":"Timothy","full_name":"Clark, Timothy"},{"full_name":"Heske, Julian Joachim","last_name":"Heske","first_name":"Julian Joachim","id":"53238"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"}],"year":"2019","title":"Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O","intvolume":"        20","publication_status":"published","date_updated":"2022-01-06T06:51:31Z","language":[{"iso":"eng"}],"doi":"10.1002/cphc.201900839","publication":"ChemPhysChem","issue":"0","abstract":[{"text":"Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water.","lang":"eng"}],"date_created":"2019-09-13T13:41:57Z","department":[{"_id":"304"}],"keyword":["ab initio calculations","bond theory","hydrogen bonds","isotope effects","solvent effects"],"type":"journal_article","status":"public","_id":"13225","page":"1-6","volume":20,"user_id":"71692","citation":{"mla":"Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i>, vol. 20, no. 0, 2019, pp. 1–6, doi:<a href=\"https://doi.org/10.1002/cphc.201900839\">10.1002/cphc.201900839</a>.","bibtex":"@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={<a href=\"https://doi.org/10.1002/cphc.201900839\">10.1002/cphc.201900839</a>}, number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}, year={2019}, pages={1–6} }","ama":"Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>. 2019;20(0):1-6. doi:<a href=\"https://doi.org/10.1002/cphc.201900839\">10.1002/cphc.201900839</a>","ieee":"T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O,” <i>ChemPhysChem</i>, vol. 20, no. 0, pp. 1–6, 2019.","apa":"Clark, T., Heske, J. J., &#38; Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>, <i>20</i>(0), 1–6. <a href=\"https://doi.org/10.1002/cphc.201900839\">https://doi.org/10.1002/cphc.201900839</a>","chicago":"Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i> 20, no. 0 (2019): 1–6. <a href=\"https://doi.org/10.1002/cphc.201900839\">https://doi.org/10.1002/cphc.201900839</a>.","short":"T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]}]