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Heinze, Nature Chemistry (2017) 1249–1255.","mla":"Preiß, Sebastian, et al. “Structure and Reactivity of a Mononuclear Gold(II) Complex.” <i>Nature Chemistry</i>, 2017, pp. 1249–55, doi:<a href=\"https://doi.org/10.1038/nchem.2836\">10.1038/nchem.2836</a>.","bibtex":"@article{Preiß_Förster_Otto_Bauer_Müller_Hinderberger_Hashemi Haeri_Carella_Heinze_2017, title={Structure and reactivity of a mononuclear gold(II) complex}, DOI={<a href=\"https://doi.org/10.1038/nchem.2836\">10.1038/nchem.2836</a>}, journal={Nature Chemistry}, author={Preiß, Sebastian and Förster, Christoph and Otto, Sven and Bauer, Matthias and Müller, Patrick and Hinderberger, Dariush and Hashemi Haeri, Haleh and Carella, Luca and Heinze, Katja}, year={2017}, pages={1249–1255} }","ama":"Preiß S, Förster C, Otto S, et al. Structure and reactivity of a mononuclear gold(II) complex. <i>Nature Chemistry</i>. 2017:1249-1255. doi:<a href=\"https://doi.org/10.1038/nchem.2836\">10.1038/nchem.2836</a>"},"publication":"Nature Chemistry","user_id":"54038","doi":"10.1038/nchem.2836","language":[{"iso":"eng"}],"_id":"16322","page":"1249-1255","publication_status":"published","date_updated":"2022-01-06T06:52:48Z","publication_identifier":{"issn":["1755-4330","1755-4349"]},"author":[{"first_name":"Sebastian","last_name":"Preiß","full_name":"Preiß, Sebastian"},{"full_name":"Förster, Christoph","last_name":"Förster","first_name":"Christoph"},{"full_name":"Otto, Sven","first_name":"Sven","last_name":"Otto"},{"last_name":"Bauer","first_name":"Matthias","full_name":"Bauer, Matthias","id":"47241"},{"last_name":"Müller","first_name":"Patrick","orcid":"0000-0003-1103-4073","full_name":"Müller, Patrick","id":"54037"},{"first_name":"Dariush","last_name":"Hinderberger","full_name":"Hinderberger, Dariush"},{"last_name":"Hashemi Haeri","first_name":"Haleh","full_name":"Hashemi Haeri, Haleh"},{"last_name":"Carella","first_name":"Luca","full_name":"Carella, Luca"},{"first_name":"Katja","last_name":"Heinze","full_name":"Heinze, Katja"}],"year":"2017","title":"Structure and reactivity of a mononuclear gold(II) complex","status":"public"},{"main_file_link":[{"url":"http://digital.ub.uni-paderborn.de/hs/content/titleinfo/2688564"}],"_id":"16332","language":[{"iso":"eng"}],"doi":"10.17619/UNIPB/1-253","user_id":"54038","status":"public","year":"2017","title":"Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen","author":[{"full_name":"Stührenberg, Kai","last_name":"Stührenberg","first_name":"Kai"}],"date_updated":"2022-01-06T06:52:49Z","date_created":"2020-03-23T13:11:06Z","type":"dissertation","department":[{"_id":"35"},{"_id":"306"}],"supervisor":[{"id":"47241","first_name":"Matthias","last_name":"Bauer","full_name":"Bauer, Matthias"}],"citation":{"chicago":"Stührenberg, Kai. <i>Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen</i>, 2017. <a href=\"https://doi.org/10.17619/UNIPB/1-253\">https://doi.org/10.17619/UNIPB/1-253</a>.","short":"K. Stührenberg, Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen, 2017.","apa":"Stührenberg, K. (2017). <i>Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen</i>. <a href=\"https://doi.org/10.17619/UNIPB/1-253\">https://doi.org/10.17619/UNIPB/1-253</a>","ieee":"K. Stührenberg, <i>Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen</i>. 2017.","ama":"Stührenberg K. <i>Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen</i>.; 2017. doi:<a href=\"https://doi.org/10.17619/UNIPB/1-253\">10.17619/UNIPB/1-253</a>","bibtex":"@book{Stührenberg_2017, title={Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen}, DOI={<a href=\"https://doi.org/10.17619/UNIPB/1-253\">10.17619/UNIPB/1-253</a>}, author={Stührenberg, Kai}, year={2017} }","mla":"Stührenberg, Kai. <i>Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen</i>. 2017, doi:<a href=\"https://doi.org/10.17619/UNIPB/1-253\">10.17619/UNIPB/1-253</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"citation":{"chicago":"Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i> 38, no. 26 (2017): 2276–82. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>.","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.","ieee":"A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition,” <i>Journal of Computational Chemistry</i>, vol. 38, no. 26, pp. 2276–2282, 2017.","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>, <i>38</i>(26), 2276–2282. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>","bibtex":"@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={<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>}, 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} }","ama":"Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>. 2017;38(26):2276-2282. doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>","mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, vol. 38, no. 26, 2017, pp. 2276–82, doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"2276-2282","_id":"13238","user_id":"71692","volume":38,"status":"public","date_created":"2019-09-16T12:39:15Z","keyword":["density functional theory","bonding","crystal orbital Hamilton population","indium nanowires","phase transition"],"type":"journal_article","department":[{"_id":"304"}],"publication":"Journal of Computational Chemistry","issue":"26","abstract":[{"text":"A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc.","lang":"eng"}],"language":[{"iso":"eng"}],"doi":"10.1002/jcc.24878","year":"2017","title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition","author":[{"full_name":"Lücke, Andreas","first_name":"Andreas","last_name":"Lücke"},{"first_name":"Uwe","last_name":"Gerstmann","full_name":"Gerstmann, Uwe"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."},{"first_name":"Wolf G.","last_name":"Schmidt","full_name":"Schmidt, Wolf G."}],"date_updated":"2022-01-06T06:51:31Z","publication_status":"published","intvolume":"        38"}]