[{"issue":"0","publication_status":"published","citation":{"short":"T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.","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} }","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>","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.","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>."},"page":"1-6","intvolume":"        20","year":"2019","author":[{"full_name":"Clark, Timothy","last_name":"Clark","first_name":"Timothy"},{"first_name":"Julian Joachim","full_name":"Heske, Julian Joachim","id":"53238","last_name":"Heske"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"date_created":"2019-09-13T13:41:57Z","volume":20,"date_updated":"2022-01-06T06:51:31Z","doi":"10.1002/cphc.201900839","title":"Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O","type":"journal_article","publication":"ChemPhysChem","status":"public","abstract":[{"lang":"eng","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."}],"user_id":"71692","department":[{"_id":"304"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13225","language":[{"iso":"eng"}],"keyword":["ab initio calculations","bond theory","hydrogen bonds","isotope effects","solvent effects"]},{"abstract":[{"text":"The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless much more accurate than generally appreciated in reproducing the structure of liquid water and in fact superseding most of the commonly used empirical water models. This development demonstrates the feasibility to routinely parametrize computationally efficient yet predictive potential energy functions based on accurate ab initio molecular dynamics simulations for a large variety of different systems. © 2016 Wiley Periodicals, Inc.","lang":"eng"}],"status":"public","publication":"Journal of Computational Chemistry","type":"journal_article","keyword":["liquid water","force matching","ab initio","molecular dynamics","Monte Carlo"],"language":[{"iso":"eng"}],"_id":"13241","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"304"}],"user_id":"71692","year":"2016","page":"1828-1838","intvolume":"        37","citation":{"mla":"Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” <i>Journal of Computational Chemistry</i>, vol. 37, no. 19, 2016, pp. 1828–38, doi:<a href=\"https://doi.org/10.1002/jcc.24398\">10.1002/jcc.24398</a>.","bibtex":"@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={<a href=\"https://doi.org/10.1002/jcc.24398\">10.1002/jcc.24398</a>}, 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} }","short":"A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.","apa":"Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &#38; Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. <i>Journal of Computational Chemistry</i>, <i>37</i>(19), 1828–1838. <a href=\"https://doi.org/10.1002/jcc.24398\">https://doi.org/10.1002/jcc.24398</a>","ama":"Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. <i>Journal of Computational Chemistry</i>. 2016;37(19):1828-1838. doi:<a href=\"https://doi.org/10.1002/jcc.24398\">10.1002/jcc.24398</a>","chicago":"Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” <i>Journal of Computational Chemistry</i> 37, no. 19 (2016): 1828–38. <a href=\"https://doi.org/10.1002/jcc.24398\">https://doi.org/10.1002/jcc.24398</a>.","ieee":"A. Köster <i>et al.</i>, “Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations,” <i>Journal of Computational Chemistry</i>, vol. 37, no. 19, pp. 1828–1838, 2016."},"publication_status":"published","issue":"19","title":"Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations","doi":"10.1002/jcc.24398","date_updated":"2022-01-06T06:51:31Z","volume":37,"date_created":"2019-09-16T12:53:28Z","author":[{"first_name":"Andreas","last_name":"Köster","full_name":"Köster, Andreas"},{"full_name":"Spura, Thomas","last_name":"Spura","first_name":"Thomas"},{"first_name":"Gábor","full_name":"Rutkai, Gábor","last_name":"Rutkai"},{"first_name":"Jan","full_name":"Kessler, Jan","last_name":"Kessler"},{"first_name":"Hendrik","full_name":"Wiebeler, Hendrik","last_name":"Wiebeler"},{"full_name":"Vrabec, Jadran","last_name":"Vrabec","first_name":"Jadran"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}]},{"intvolume":"        34","page":"52–67","citation":{"mla":"Schweitzer, Annika, et al. “51V Solid-State NMR Investigations and DFT Studies of Model Compounds for Vanadium Haloperoxidases.” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 34, no. 1–2, 2008, pp. 52–67, doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">10.1016/j.ssnmr.2008.02.003</a>.","short":"A. Schweitzer, T. Gutmann, M. Wächtler, H. Breitzke, A. Buchholz, W. Plass, G. Buntkowsky, Solid State Nuclear Magnetic Resonance 34 (2008) 52–67.","bibtex":"@article{Schweitzer_Gutmann_Wächtler_Breitzke_Buchholz_Plass_Buntkowsky_2008, title={51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases}, volume={34}, DOI={<a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">10.1016/j.ssnmr.2008.02.003</a>}, number={1–2}, journal={Solid State Nuclear Magnetic Resonance}, author={Schweitzer, Annika and Gutmann, Torsten and Wächtler, Maria and Breitzke, Hergen and Buchholz, Axel and Plass, Winfried and Buntkowsky, Gerd}, year={2008}, pages={52–67} }","apa":"Schweitzer, A., Gutmann, T., Wächtler, M., Breitzke, H., Buchholz, A., Plass, W., &#38; Buntkowsky, G. (2008). 51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases. <i>Solid State Nuclear Magnetic Resonance</i>, <i>34</i>(1–2), 52–67. <a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">https://doi.org/10.1016/j.ssnmr.2008.02.003</a>","ieee":"A. Schweitzer <i>et al.</i>, “51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases,” <i>Solid State Nuclear Magnetic Resonance</i>, vol. 34, no. 1–2, pp. 52–67, 2008, doi: <a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">10.1016/j.ssnmr.2008.02.003</a>.","chicago":"Schweitzer, Annika, Torsten Gutmann, Maria Wächtler, Hergen Breitzke, Axel Buchholz, Winfried Plass, and Gerd Buntkowsky. “51V Solid-State NMR Investigations and DFT Studies of Model Compounds for Vanadium Haloperoxidases.” <i>Solid State Nuclear Magnetic Resonance</i> 34, no. 1–2 (2008): 52–67. <a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">https://doi.org/10.1016/j.ssnmr.2008.02.003</a>.","ama":"Schweitzer A, Gutmann T, Wächtler M, et al. 51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases. <i>Solid State Nuclear Magnetic Resonance</i>. 2008;34(1–2):52–67. doi:<a href=\"https://doi.org/10.1016/j.ssnmr.2008.02.003\">10.1016/j.ssnmr.2008.02.003</a>"},"year":"2008","issue":"1–2","doi":"10.1016/j.ssnmr.2008.02.003","title":"51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases","volume":34,"date_created":"2026-02-07T16:10:01Z","author":[{"first_name":"Annika","last_name":"Schweitzer","full_name":"Schweitzer, Annika"},{"first_name":"Torsten","last_name":"Gutmann","full_name":"Gutmann, Torsten","id":"118165"},{"first_name":"Maria","full_name":"Wächtler, Maria","last_name":"Wächtler"},{"first_name":"Hergen","full_name":"Breitzke, Hergen","last_name":"Breitzke"},{"last_name":"Buchholz","full_name":"Buchholz, Axel","first_name":"Axel"},{"first_name":"Winfried","last_name":"Plass","full_name":"Plass, Winfried"},{"last_name":"Buntkowsky","full_name":"Buntkowsky, Gerd","first_name":"Gerd"}],"date_updated":"2026-02-17T16:13:21Z","status":"public","abstract":[{"lang":"eng","text":"Three cis-dioxovanadium(V) complexes with similar N -salicylidenehydrazide ligands modeling hydrogen bonding interactions of vanadate relevant for vanadium haloperoxidases are studied by 51V solid-state NMR spectroscopy. Their parameters describing the quadrupolar and chemical shift anisotropy interactions (quadrupolar coupling constant C Q , asymmetry of the quadrupolar tensor η Q , isotropic chemical shift δ iso , chemical shift anisotropy δ σ , asymmetry of the chemical shift tensor η σ and the Euler angles α , β and γ ) are determined both experimentally and theoretically using DFT methods. A comparative study of different methods to determine the NMR parameters by numerical simulation of the spectra is presented. Detailed theoretical investigations on the DFT level using various basis sets and structural models show that by useful choice of the methodology, the calculated parameters agree to the experimental ones in a very good manner."}],"publication":"Solid State Nuclear Magnetic Resonance","type":"journal_article","language":[{"iso":"eng"}],"extern":"1","keyword":["51V NMR","Model system","Ab initio calculation","Cis-dioxovanadium(V) complex","Haloperoxidase","Numerical optimization","Quadrupolar interaction"],"user_id":"100715","_id":"64041"}]