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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>","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>","short":"K. Stührenberg, Phenanthroline-Basierte Kupferkomplexe Für Wasserspaltungsanwendungen, 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>.","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} }"},"year":"2017"},{"user_id":"71692","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13238","language":[{"iso":"eng"}],"keyword":["density functional theory","bonding","crystal orbital Hamilton population","indium nanowires","phase transition"],"type":"journal_article","publication":"Journal of Computational Chemistry","status":"public","abstract":[{"lang":"eng","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."}],"author":[{"full_name":"Lücke, Andreas","last_name":"Lücke","first_name":"Andreas"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","last_name":"Gerstmann"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."},{"first_name":"Wolf G.","last_name":"Schmidt","full_name":"Schmidt, Wolf G."}],"date_created":"2019-09-16T12:39:15Z","volume":38,"date_updated":"2022-01-06T06:51:31Z","doi":"10.1002/jcc.24878","title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition","issue":"26","publication_status":"published","citation":{"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>","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.","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>.","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} }","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>.","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.","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>"},"page":"2276-2282","intvolume":"        38","year":"2017"},{"date_updated":"2022-01-06T06:51:31Z","author":[{"full_name":"Azadi,  Sam ","last_name":"Azadi","first_name":" Sam "},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}],"date_created":"2019-09-16T12:51:16Z","volume":146,"title":"High-pressure hydrogen sulfide by diffusion quantum Monte Carlo","doi":"10.1063/1.4976836","publication_status":"published","issue":"8","year":"2017","citation":{"apa":"Azadi,  Sam , &#38; Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. <i>The Journal of Chemical Physics</i>, <i>146</i>(8), 084503. <a href=\"https://doi.org/10.1063/1.4976836\">https://doi.org/10.1063/1.4976836</a>","bibtex":"@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion quantum Monte Carlo}, volume={146}, DOI={<a href=\"https://doi.org/10.1063/1.4976836\">10.1063/1.4976836</a>}, number={8}, journal={The Journal of Chemical Physics}, author={Azadi,  Sam  and Kühne, Thomas D.}, year={2017}, pages={084503} }","short":"Sam  Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.","mla":"Azadi,  Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” <i>The Journal of Chemical Physics</i>, vol. 146, no. 8, 2017, p. 084503, doi:<a href=\"https://doi.org/10.1063/1.4976836\">10.1063/1.4976836</a>.","ieee":"Sam  Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum Monte Carlo,” <i>The Journal of Chemical Physics</i>, vol. 146, no. 8, p. 084503, 2017.","chicago":"Azadi,  Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” <i>The Journal of Chemical Physics</i> 146, no. 8 (2017): 084503. <a href=\"https://doi.org/10.1063/1.4976836\">https://doi.org/10.1063/1.4976836</a>.","ama":"Azadi  Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. <i>The Journal of Chemical Physics</i>. 2017;146(8):084503. doi:<a href=\"https://doi.org/10.1063/1.4976836\">10.1063/1.4976836</a>"},"page":"084503","intvolume":"       146","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13239","user_id":"71692","department":[{"_id":"304"}],"language":[{"iso":"eng"}],"type":"journal_article","publication":"The Journal of Chemical Physics","status":"public"},{"publication":"Physical Review B","type":"journal_article","status":"public","department":[{"_id":"15"}],"user_id":"16199","_id":"10020","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"language":[{"iso":"eng"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","citation":{"ama":"Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. 2017. doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>","ieee":"M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” <i>Physical Review B</i>, 2017.","chicago":"Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, 2017. <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>.","bibtex":"@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}, year={2017} }","mla":"Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>.","short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>"},"year":"2017","date_created":"2019-05-29T07:40:31Z","author":[{"full_name":"Landmann, M.","last_name":"Landmann","first_name":"M."},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"date_updated":"2022-01-06T06:50:24Z","doi":"10.1103/physrevb.95.155310","title":"Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites"}]