[{"date_updated":"2025-11-10T09:26:56Z","author":[{"first_name":"Hendrik","last_name":"Büttner","full_name":"Büttner, Hendrik"},{"full_name":"Grimmer, Christoph","last_name":"Grimmer","first_name":"Christoph"},{"first_name":"Johannes","last_name":"Steinbauer","full_name":"Steinbauer, Johannes"},{"first_name":"Thomas","id":"89271","full_name":"Werner, Thomas","orcid":"0000-0001-9025-3244","last_name":"Werner"}],"volume":4,"doi":"10.1021/acssuschemeng.6b01092","publication_status":"published","publication_identifier":{"issn":["2168-0485","2168-0485"]},"citation":{"ama":"Büttner H, Grimmer C, Steinbauer J, Werner T. Iron-Based Binary Catalytic System for the Valorization of CO<sub>2</sub> into Biobased Cyclic Carbonates. <i>ACS Sustainable Chemistry &#38;amp; Engineering</i>. 2016;4(9):4805-4814. doi:<a href=\"https://doi.org/10.1021/acssuschemeng.6b01092\">10.1021/acssuschemeng.6b01092</a>","chicago":"Büttner, Hendrik, Christoph Grimmer, Johannes Steinbauer, and Thomas Werner. “Iron-Based Binary Catalytic System for the Valorization of CO<sub>2</sub> into Biobased Cyclic Carbonates.” <i>ACS Sustainable Chemistry &#38;amp; Engineering</i> 4, no. 9 (2016): 4805–14. <a href=\"https://doi.org/10.1021/acssuschemeng.6b01092\">https://doi.org/10.1021/acssuschemeng.6b01092</a>.","ieee":"H. Büttner, C. Grimmer, J. Steinbauer, and T. Werner, “Iron-Based Binary Catalytic System for the Valorization of CO<sub>2</sub> into Biobased Cyclic Carbonates,” <i>ACS Sustainable Chemistry &#38;amp; Engineering</i>, vol. 4, no. 9, pp. 4805–4814, 2016, doi: <a href=\"https://doi.org/10.1021/acssuschemeng.6b01092\">10.1021/acssuschemeng.6b01092</a>.","apa":"Büttner, H., Grimmer, C., Steinbauer, J., &#38; Werner, T. (2016). Iron-Based Binary Catalytic System for the Valorization of CO<sub>2</sub> into Biobased Cyclic Carbonates. <i>ACS Sustainable Chemistry &#38;amp; Engineering</i>, <i>4</i>(9), 4805–4814. <a href=\"https://doi.org/10.1021/acssuschemeng.6b01092\">https://doi.org/10.1021/acssuschemeng.6b01092</a>","mla":"Büttner, Hendrik, et al. “Iron-Based Binary Catalytic System for the Valorization of CO<sub>2</sub> into Biobased Cyclic Carbonates.” <i>ACS Sustainable Chemistry &#38;amp; Engineering</i>, vol. 4, no. 9, American Chemical Society (ACS), 2016, pp. 4805–14, doi:<a href=\"https://doi.org/10.1021/acssuschemeng.6b01092\">10.1021/acssuschemeng.6b01092</a>.","bibtex":"@article{Büttner_Grimmer_Steinbauer_Werner_2016, title={Iron-Based Binary Catalytic System for the Valorization of CO<sub>2</sub> into Biobased Cyclic Carbonates}, volume={4}, DOI={<a href=\"https://doi.org/10.1021/acssuschemeng.6b01092\">10.1021/acssuschemeng.6b01092</a>}, number={9}, journal={ACS Sustainable Chemistry &#38;amp; Engineering}, publisher={American Chemical Society (ACS)}, author={Büttner, Hendrik and Grimmer, Christoph and Steinbauer, Johannes and Werner, Thomas}, year={2016}, pages={4805–4814} }","short":"H. Büttner, C. Grimmer, J. Steinbauer, T. Werner, ACS Sustainable Chemistry &#38;amp; Engineering 4 (2016) 4805–4814."},"page":"4805-4814","intvolume":"         4","_id":"37980","user_id":"89271","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"extern":"1","type":"journal_article","status":"public","publisher":"American Chemical Society (ACS)","date_created":"2023-01-22T21:01:04Z","title":"Iron-Based Binary Catalytic System for the Valorization of CO<sub>2</sub> into Biobased Cyclic Carbonates","issue":"9","year":"2016","keyword":["T1","T3","CSSD"],"language":[{"iso":"eng"}],"publication":"ACS Sustainable Chemistry &amp; Engineering"},{"title":"Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes","doi":"10.1002/chem.201503744","publisher":"Wiley","date_updated":"2025-11-10T09:23:00Z","volume":22,"date_created":"2023-01-22T21:04:06Z","author":[{"last_name":"Schirmer","full_name":"Schirmer, Marie-Luis","first_name":"Marie-Luis"},{"full_name":"Adomeit, Sven","last_name":"Adomeit","first_name":"Sven"},{"full_name":"Spannenberg, Anke","last_name":"Spannenberg","first_name":"Anke"},{"first_name":"Thomas","full_name":"Werner, Thomas","id":"89271","last_name":"Werner","orcid":"0000-0001-9025-3244"}],"year":"2016","page":"2458-2465","intvolume":"        22","citation":{"bibtex":"@article{Schirmer_Adomeit_Spannenberg_Werner_2016, title={Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes}, volume={22}, DOI={<a href=\"https://doi.org/10.1002/chem.201503744\">10.1002/chem.201503744</a>}, number={7}, journal={Chemistry - A European Journal}, publisher={Wiley}, author={Schirmer, Marie-Luis and Adomeit, Sven and Spannenberg, Anke and Werner, Thomas}, year={2016}, pages={2458–2465} }","short":"M.-L. Schirmer, S. Adomeit, A. Spannenberg, T. Werner, Chemistry - A European Journal 22 (2016) 2458–2465.","mla":"Schirmer, Marie-Luis, et al. “Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes.” <i>Chemistry - A European Journal</i>, vol. 22, no. 7, Wiley, 2016, pp. 2458–65, doi:<a href=\"https://doi.org/10.1002/chem.201503744\">10.1002/chem.201503744</a>.","apa":"Schirmer, M.-L., Adomeit, S., Spannenberg, A., &#38; Werner, T. (2016). Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes. <i>Chemistry - A European Journal</i>, <i>22</i>(7), 2458–2465. <a href=\"https://doi.org/10.1002/chem.201503744\">https://doi.org/10.1002/chem.201503744</a>","ama":"Schirmer M-L, Adomeit S, Spannenberg A, Werner T. Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes. <i>Chemistry - A European Journal</i>. 2016;22(7):2458-2465. doi:<a href=\"https://doi.org/10.1002/chem.201503744\">10.1002/chem.201503744</a>","chicago":"Schirmer, Marie-Luis, Sven Adomeit, Anke Spannenberg, and Thomas Werner. “Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes.” <i>Chemistry - A European Journal</i> 22, no. 7 (2016): 2458–65. <a href=\"https://doi.org/10.1002/chem.201503744\">https://doi.org/10.1002/chem.201503744</a>.","ieee":"M.-L. Schirmer, S. Adomeit, A. Spannenberg, and T. Werner, “Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes,” <i>Chemistry - A European Journal</i>, vol. 22, no. 7, pp. 2458–2465, 2016, doi: <a href=\"https://doi.org/10.1002/chem.201503744\">10.1002/chem.201503744</a>."},"publication_identifier":{"issn":["0947-6539"]},"publication_status":"published","issue":"7","keyword":["T2","CSSD"],"extern":"1","language":[{"iso":"eng"}],"_id":"37986","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"user_id":"89271","status":"public","publication":"Chemistry - A European Journal","type":"journal_article"},{"doi":"10.1002/cctc.201600242","volume":8,"author":[{"first_name":"Johannes","full_name":"Diebler, Johannes","last_name":"Diebler"},{"first_name":"Anke","last_name":"Spannenberg","full_name":"Spannenberg, Anke"},{"full_name":"Werner, Thomas","id":"89271","orcid":"0000-0001-9025-3244","last_name":"Werner","first_name":"Thomas"}],"date_updated":"2025-11-10T09:24:45Z","page":"2027-2030","intvolume":"         8","citation":{"mla":"Diebler, Johannes, et al. “Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions.” <i>ChemCatChem</i>, vol. 8, no. 12, Wiley, 2016, pp. 2027–30, doi:<a href=\"https://doi.org/10.1002/cctc.201600242\">10.1002/cctc.201600242</a>.","short":"J. Diebler, A. Spannenberg, T. Werner, ChemCatChem 8 (2016) 2027–2030.","bibtex":"@article{Diebler_Spannenberg_Werner_2016, title={Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions}, volume={8}, DOI={<a href=\"https://doi.org/10.1002/cctc.201600242\">10.1002/cctc.201600242</a>}, number={12}, journal={ChemCatChem}, publisher={Wiley}, author={Diebler, Johannes and Spannenberg, Anke and Werner, Thomas}, year={2016}, pages={2027–2030} }","apa":"Diebler, J., Spannenberg, A., &#38; Werner, T. (2016). Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions. <i>ChemCatChem</i>, <i>8</i>(12), 2027–2030. <a href=\"https://doi.org/10.1002/cctc.201600242\">https://doi.org/10.1002/cctc.201600242</a>","chicago":"Diebler, Johannes, Anke Spannenberg, and Thomas Werner. “Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions.” <i>ChemCatChem</i> 8, no. 12 (2016): 2027–30. <a href=\"https://doi.org/10.1002/cctc.201600242\">https://doi.org/10.1002/cctc.201600242</a>.","ieee":"J. Diebler, A. Spannenberg, and T. Werner, “Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions,” <i>ChemCatChem</i>, vol. 8, no. 12, pp. 2027–2030, 2016, doi: <a href=\"https://doi.org/10.1002/cctc.201600242\">10.1002/cctc.201600242</a>.","ama":"Diebler J, Spannenberg A, Werner T. Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions. <i>ChemCatChem</i>. 2016;8(12):2027-2030. doi:<a href=\"https://doi.org/10.1002/cctc.201600242\">10.1002/cctc.201600242</a>"},"publication_identifier":{"issn":["1867-3880"]},"publication_status":"published","extern":"1","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"user_id":"89271","_id":"37985","status":"public","type":"journal_article","title":"Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions","date_created":"2023-01-22T21:03:46Z","publisher":"Wiley","year":"2016","issue":"12","language":[{"iso":"eng"}],"keyword":["CSSD"],"publication":"ChemCatChem"},{"year":"2016","citation":{"ieee":"W. Desens and T. Werner, “Convergent Activation Concept for CO<sub>2</sub>Fixation in Carbonates,” <i>Advanced Synthesis and Catalysis</i>, vol. 358, no. 4, pp. 622–630, 2016, doi: <a href=\"https://doi.org/10.1002/adsc.201500941\">10.1002/adsc.201500941</a>.","chicago":"Desens, Willi, and Thomas Werner. “Convergent Activation Concept for CO<sub>2</sub>Fixation in Carbonates.” <i>Advanced Synthesis and Catalysis</i> 358, no. 4 (2016): 622–30. <a href=\"https://doi.org/10.1002/adsc.201500941\">https://doi.org/10.1002/adsc.201500941</a>.","ama":"Desens W, Werner T. Convergent Activation Concept for CO<sub>2</sub>Fixation in Carbonates. <i>Advanced Synthesis and Catalysis</i>. 2016;358(4):622-630. doi:<a href=\"https://doi.org/10.1002/adsc.201500941\">10.1002/adsc.201500941</a>","apa":"Desens, W., &#38; Werner, T. (2016). Convergent Activation Concept for CO<sub>2</sub>Fixation in Carbonates. <i>Advanced Synthesis and Catalysis</i>, <i>358</i>(4), 622–630. <a href=\"https://doi.org/10.1002/adsc.201500941\">https://doi.org/10.1002/adsc.201500941</a>","short":"W. Desens, T. Werner, Advanced Synthesis and Catalysis 358 (2016) 622–630.","mla":"Desens, Willi, and Thomas Werner. “Convergent Activation Concept for CO<sub>2</sub>Fixation in Carbonates.” <i>Advanced Synthesis and Catalysis</i>, vol. 358, no. 4, Wiley, 2016, pp. 622–30, doi:<a href=\"https://doi.org/10.1002/adsc.201500941\">10.1002/adsc.201500941</a>.","bibtex":"@article{Desens_Werner_2016, title={Convergent Activation Concept for CO<sub>2</sub>Fixation in Carbonates}, volume={358}, DOI={<a href=\"https://doi.org/10.1002/adsc.201500941\">10.1002/adsc.201500941</a>}, number={4}, journal={Advanced Synthesis and Catalysis}, publisher={Wiley}, author={Desens, Willi and Werner, Thomas}, year={2016}, pages={622–630} }"},"page":"622-630","intvolume":"       358","publication_status":"published","publication_identifier":{"issn":["1615-4150"]},"issue":"4","title":"Convergent Activation Concept for CO<sub>2</sub>Fixation in Carbonates","doi":"10.1002/adsc.201500941","date_updated":"2025-11-10T09:25:53Z","publisher":"Wiley","author":[{"first_name":"Willi","last_name":"Desens","full_name":"Desens, Willi"},{"full_name":"Werner, Thomas","id":"89271","last_name":"Werner","orcid":"0000-0001-9025-3244","first_name":"Thomas"}],"date_created":"2023-01-22T21:04:52Z","volume":358,"status":"public","type":"journal_article","publication":"Advanced Synthesis and Catalysis","keyword":["T1","CSSD"],"language":[{"iso":"eng"}],"extern":"1","_id":"37988","user_id":"89271","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}]},{"publication":"PAMM","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title><jats:p>A finite strain micro‐sphere framework for hyperelastic solids elaborated by Carol et al. is extended towards the modelling of phase transformations in order to simulate polycrystalline solids under large deformations such as, e.g., shape memory alloys and shape memory polymers. The implemented phase transformation mechanism is based on statistical physics and is not restricted in terms of the number of solid material phases that can be considered, though we restrict the provided examples to two phases for the sake of conceptual clarity. The specifically chosen non‐quadratic format of the Helmholtz free energy functions considered on the micro‐plane level includes Bain‐type transformation strains for each of the phases considered. Following the Voigt assumption on the micro‐scale, identical total micro‐stretches act in each of the material phases, where a multiplicative decomposition into elastic and transformation‐related contributions is applied. (© 2016 Wiley‐VCH Verlag GmbH &amp; Co. KGaA, Weinheim)</jats:p>"}],"language":[{"iso":"eng"}],"quality_controlled":"1","issue":"1","year":"2016","publisher":"Wiley","date_created":"2025-12-03T13:09:18Z","title":"Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations","type":"journal_article","status":"public","_id":"62782","department":[{"_id":"952"},{"_id":"321"}],"user_id":"85414","publication_identifier":{"issn":["1617-7061","1617-7061"]},"publication_status":"published","intvolume":"        16","page":"381-382","citation":{"apa":"Ostwald, R., Bartel, T., &#38; Menzel, A. (2016). Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations. <i>PAMM</i>, <i>16</i>(1), 381–382. <a href=\"https://doi.org/10.1002/pamm.201610179\">https://doi.org/10.1002/pamm.201610179</a>","mla":"Ostwald, Richard, et al. “Extending a Finite Strain Hyperelastic Micro‐sphere Framework towards Phase Transformations.” <i>PAMM</i>, vol. 16, no. 1, Wiley, 2016, pp. 381–82, doi:<a href=\"https://doi.org/10.1002/pamm.201610179\">10.1002/pamm.201610179</a>.","short":"R. Ostwald, T. Bartel, A. Menzel, PAMM 16 (2016) 381–382.","bibtex":"@article{Ostwald_Bartel_Menzel_2016, title={Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations}, volume={16}, DOI={<a href=\"https://doi.org/10.1002/pamm.201610179\">10.1002/pamm.201610179</a>}, number={1}, journal={PAMM}, publisher={Wiley}, author={Ostwald, Richard and Bartel, Thorsten and Menzel, Andreas}, year={2016}, pages={381–382} }","ama":"Ostwald R, Bartel T, Menzel A. Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations. <i>PAMM</i>. 2016;16(1):381-382. doi:<a href=\"https://doi.org/10.1002/pamm.201610179\">10.1002/pamm.201610179</a>","ieee":"R. Ostwald, T. Bartel, and A. Menzel, “Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations,” <i>PAMM</i>, vol. 16, no. 1, pp. 381–382, 2016, doi: <a href=\"https://doi.org/10.1002/pamm.201610179\">10.1002/pamm.201610179</a>.","chicago":"Ostwald, Richard, Thorsten Bartel, and Andreas Menzel. “Extending a Finite Strain Hyperelastic Micro‐sphere Framework towards Phase Transformations.” <i>PAMM</i> 16, no. 1 (2016): 381–82. <a href=\"https://doi.org/10.1002/pamm.201610179\">https://doi.org/10.1002/pamm.201610179</a>."},"date_updated":"2025-12-03T13:10:01Z","volume":16,"author":[{"last_name":"Ostwald","orcid":"0000-0003-2147-8444","id":"106876","full_name":"Ostwald, Richard","first_name":"Richard"},{"full_name":"Bartel, Thorsten","last_name":"Bartel","first_name":"Thorsten"},{"first_name":"Andreas","last_name":"Menzel","full_name":"Menzel, Andreas"}],"doi":"10.1002/pamm.201610179"},{"publication":"Rare Metal Technology 2016","type":"book_chapter","status":"public","abstract":[{"text":"The recovery of rare earth metals from secondary sources has attracted much attention due to their ever expanding demand in the high-tech industry. The studies reported here focus on the hydrometallurgical recovery of lanthanum and cerium from spent fluid catalytic cracking (FCC) catalysts in a two-step process: leaching with nitric acid and solvent extraction by tri-n-butyl phosphate (TBP) and di(2-ethylhexyl)phosphoric acid (D2EHPA). The experiments show a high dissolution yield of about 93% lanthanum and 42% cerium in a single leaching step with 2 M (126 g/L) HNO3 at 80 °C; only 11% aluminum has been dissolved simultaneously. In the subsequent solvent extraction step the best results for this leach liquor could be achieved using a 1:1 mixture of 25% (v/v) TBP (0.92 M) and 25% (v/v) D2EHPA (0.76 M) in n-decane without the need for any pH adjustment. In that case La(III) and Ce(III) can be extracted with 60% and 74% yield respectively in one stage from the majority of accompanying matrix elements. In particular no extraction of Al(III) could be observed under these conditions.","lang":"eng"}],"department":[{"_id":"985"}],"user_id":"117735","_id":"62857","extern":"1","language":[{"iso":"eng"}],"publication_identifier":{"isbn":["9783319486161","9783319481357"]},"quality_controlled":"1","publication_status":"published","citation":{"ama":"Wenzel M, Schnaars K, Kelly N, et al. Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts. In: <i>Rare Metal Technology 2016</i>. Springer International Publishing; 2016. doi:<a href=\"https://doi.org/10.1007/978-3-319-48135-7_4\">10.1007/978-3-319-48135-7_4</a>","ieee":"M. Wenzel <i>et al.</i>, “Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts,” in <i>Rare Metal Technology 2016</i>, Cham: Springer International Publishing, 2016.","chicago":"Wenzel, M., Kathleen Schnaars, N. Kelly, L. Götzke, S. M. Robles, K. Kretschmer, Phuc Nguyen Le, et al. “Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts.” In <i>Rare Metal Technology 2016</i>. Cham: Springer International Publishing, 2016. <a href=\"https://doi.org/10.1007/978-3-319-48135-7_4\">https://doi.org/10.1007/978-3-319-48135-7_4</a>.","apa":"Wenzel, M., Schnaars, K., Kelly, N., Götzke, L., Robles, S. M., Kretschmer, K., Le, P. N., Tung, D. T., Luong, N. H., Duc, N. A., Sy, D. V., Gloe, K., &#38; Weigand, J. J. (2016). Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts. In <i>Rare Metal Technology 2016</i>. Springer International Publishing. <a href=\"https://doi.org/10.1007/978-3-319-48135-7_4\">https://doi.org/10.1007/978-3-319-48135-7_4</a>","mla":"Wenzel, M., et al. “Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts.” <i>Rare Metal Technology 2016</i>, Springer International Publishing, 2016, doi:<a href=\"https://doi.org/10.1007/978-3-319-48135-7_4\">10.1007/978-3-319-48135-7_4</a>.","bibtex":"@inbook{Wenzel_Schnaars_Kelly_Götzke_Robles_Kretschmer_Le_Tung_Luong_Duc_et al._2016, place={Cham}, title={Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts}, DOI={<a href=\"https://doi.org/10.1007/978-3-319-48135-7_4\">10.1007/978-3-319-48135-7_4</a>}, booktitle={Rare Metal Technology 2016}, publisher={Springer International Publishing}, author={Wenzel, M. and Schnaars, Kathleen and Kelly, N. and Götzke, L. and Robles, S. M. and Kretschmer, K. and Le, Phuc Nguyen and Tung, Dang Thanh and Luong, Nguyen Huu and Duc, Nguyen Anh and et al.}, year={2016} }","short":"M. Wenzel, K. Schnaars, N. Kelly, L. Götzke, S.M. Robles, K. Kretschmer, P.N. Le, D.T. Tung, N.H. Luong, N.A. Duc, D.V. Sy, K. Gloe, J.J. Weigand, in: Rare Metal Technology 2016, Springer International Publishing, Cham, 2016."},"place":"Cham","year":"2016","author":[{"first_name":"M.","full_name":"Wenzel, M.","last_name":"Wenzel"},{"last_name":"Schnaars","full_name":"Schnaars, Kathleen","id":"117735","first_name":"Kathleen"},{"full_name":"Kelly, N.","last_name":"Kelly","first_name":"N."},{"last_name":"Götzke","full_name":"Götzke, L.","first_name":"L."},{"first_name":"S. M.","last_name":"Robles","full_name":"Robles, S. M."},{"first_name":"K.","full_name":"Kretschmer, K.","last_name":"Kretschmer"},{"full_name":"Le, Phuc Nguyen","last_name":"Le","first_name":"Phuc Nguyen"},{"last_name":"Tung","full_name":"Tung, Dang Thanh","first_name":"Dang Thanh"},{"last_name":"Luong","full_name":"Luong, Nguyen Huu","first_name":"Nguyen Huu"},{"last_name":"Duc","full_name":"Duc, Nguyen Anh","first_name":"Nguyen Anh"},{"last_name":"Sy","full_name":"Sy, Dang Van","first_name":"Dang Van"},{"first_name":"K.","last_name":"Gloe","full_name":"Gloe, K."},{"last_name":"Weigand","full_name":"Weigand, J. J.","first_name":"J. J."}],"date_created":"2025-12-04T12:15:35Z","date_updated":"2025-12-04T12:19:23Z","publisher":"Springer International Publishing","doi":"10.1007/978-3-319-48135-7_4","title":"Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts"},{"publication":"Physical Review B","file":[{"content_type":"application/pdf","file_size":1314637,"file_name":"PhysRevB.93.075205.pdf","creator":"schindlm","relation":"main_file","description":"© 2016 American Physical Society","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","file_id":"18469","access_level":"open_access","date_updated":"2020-08-30T14:39:23Z","date_created":"2020-08-27T20:36:43Z"}],"abstract":[{"text":"The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band.","lang":"eng"}],"external_id":{"isi":["000370794800004"]},"language":[{"iso":"eng"}],"ddc":["530"],"issue":"7","quality_controlled":"1","year":"2016","date_created":"2019-05-29T07:50:59Z","publisher":"American Physical Society","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","type":"journal_article","status":"public","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"10024","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"file_date_updated":"2020-08-30T14:39:23Z","isi":"1","article_number":"075205","article_type":"original","has_accepted_license":"1","publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"publication_status":"published","intvolume":"        93","citation":{"mla":"Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i>, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","short":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).","bibtex":"@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects}, volume={93}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>}, number={7075205}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }","apa":"Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>, <i>93</i>(7), Article 075205. <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>","ama":"Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>. 2016;93(7). doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>","chicago":"Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i> 93, no. 7 (2016). <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>.","ieee":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” <i>Physical Review B</i>, vol. 93, no. 7, Art. no. 075205, 2016, doi: <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>."},"volume":93,"author":[{"first_name":"Arthur","full_name":"Riefer, Arthur","last_name":"Riefer"},{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","id":"458"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"oa":"1","date_updated":"2025-12-05T09:59:57Z","doi":"10.1103/PhysRevB.93.075205"},{"status":"public","type":"journal_article","file_date_updated":"2020-08-30T14:41:39Z","article_type":"original","isi":"1","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"10025","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"683-689","intvolume":"       253","citation":{"ama":"Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>. 2016;253(4):683-689. doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>","ieee":"M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” <i>Physica Status Solidi B</i>, vol. 253, no. 4, pp. 683–689, 2016, doi: <a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","chicago":"Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i> 253, no. 4 (2016): 683–89. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>.","apa":"Friedrich, M., Schindlmayr, A., Schmidt, W. G., &#38; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>, <i>253</i>(4), 683–689. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>","bibtex":"@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}, volume={253}, DOI={<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>}, number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016}, pages={683–689} }","mla":"Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i>, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","short":"M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689."},"has_accepted_license":"1","publication_identifier":{"issn":["0370-1972"],"eissn":["1521-3951"]},"publication_status":"published","doi":"10.1002/pssb.201552576","volume":253,"author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"date_updated":"2025-12-05T09:58:55Z","file":[{"relation":"main_file","content_type":"application/pdf","file_id":"18577","access_level":"closed","file_name":"pssb.201552576.pdf","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","file_size":402594,"description":"© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","creator":"schindlm","date_created":"2020-08-28T14:22:11Z","date_updated":"2020-08-30T14:41:39Z"}],"abstract":[{"lang":"eng","text":"The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are calculated within density‐functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic‐mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order‐disorder type phase transition."}],"publication":"Physica Status Solidi B","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000374142500015"]},"year":"2016","issue":"4","quality_controlled":"1","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","date_created":"2019-05-29T07:52:52Z","publisher":"Wiley-VCH"},{"publication_status":"published","publication_identifier":{"issn":["0957-4484","1361-6528"]},"year":"2016","citation":{"chicago":"Tebi, Stefano, Hazem Aldahhak, Giulia Serrano, Wolfgang Schöfberger, Eva Rauls, Wolf Gero Schmidt, Reinhold Koch, and Stefan Müllegger. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” <i>Nanotechnology</i> 27 (2016). <a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">https://doi.org/10.1088/0957-4484/27/2/025704</a>.","ieee":"S. Tebi <i>et al.</i>, “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” <i>Nanotechnology</i>, vol. 27, Art. no. 025704, 2016, doi: <a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>.","ama":"Tebi S, Aldahhak H, Serrano G, et al. Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). <i>Nanotechnology</i>. 2016;27. doi:<a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>","apa":"Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G., Koch, R., &#38; Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). <i>Nanotechnology</i>, <i>27</i>, Article 025704. <a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">https://doi.org/10.1088/0957-4484/27/2/025704</a>","bibtex":"@article{Tebi_Aldahhak_Serrano_Schöfberger_Rauls_Schmidt_Koch_Müllegger_2016, title={Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>}, number={025704}, journal={Nanotechnology}, author={Tebi, Stefano and Aldahhak, Hazem and Serrano, Giulia and Schöfberger, Wolfgang and Rauls, Eva and Schmidt, Wolf Gero and Koch, Reinhold and Müllegger, Stefan}, year={2016} }","short":"S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology 27 (2016).","mla":"Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” <i>Nanotechnology</i>, vol. 27, 025704, 2016, doi:<a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>."},"intvolume":"        27","date_updated":"2025-12-05T10:20:57Z","author":[{"first_name":"Stefano","last_name":"Tebi","full_name":"Tebi, Stefano"},{"first_name":"Hazem","full_name":"Aldahhak, Hazem","last_name":"Aldahhak"},{"first_name":"Giulia","last_name":"Serrano","full_name":"Serrano, Giulia"},{"full_name":"Schöfberger, Wolfgang","last_name":"Schöfberger","first_name":"Wolfgang"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Reinhold","full_name":"Koch, Reinhold","last_name":"Koch"},{"first_name":"Stefan","last_name":"Müllegger","full_name":"Müllegger, Stefan"}],"date_created":"2019-09-30T12:29:16Z","volume":27,"title":"Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)","doi":"10.1088/0957-4484/27/2/025704","type":"journal_article","publication":"Nanotechnology","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13492","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"article_number":"025704","funded_apc":"1","language":[{"iso":"eng"}]},{"status":"public","publication":"Angewandte Chemie International Edition","type":"journal_article","language":[{"iso":"eng"}],"_id":"13491","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"user_id":"16199","year":"2016","page":"2350-2355","citation":{"apa":"Schöfberger, W., Faschinger, F., Chattopadhyay, S., Bhakta, S., Mondal, B., Elemans, J. A. A. W., Müllegger, S., Tebi, S., Koch, R., Klappenberger, F., Paszkiewicz, M., Barth, J. V., Rauls, E., Aldahhak, H., Schmidt, W. G., &#38; Dey, A. (2016). A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. <i>Angewandte Chemie International Edition</i>, 2350–2355. <a href=\"https://doi.org/10.1002/anie.201508404\">https://doi.org/10.1002/anie.201508404</a>","short":"W. Schöfberger, F. Faschinger, S. Chattopadhyay, S. Bhakta, B. Mondal, J.A.A.W. Elemans, S. Müllegger, S. Tebi, R. Koch, F. Klappenberger, M. Paszkiewicz, J.V. Barth, E. Rauls, H. Aldahhak, W.G. Schmidt, A. Dey, Angewandte Chemie International Edition (2016) 2350–2355.","bibtex":"@article{Schöfberger_Faschinger_Chattopadhyay_Bhakta_Mondal_Elemans_Müllegger_Tebi_Koch_Klappenberger_et al._2016, title={A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water}, DOI={<a href=\"https://doi.org/10.1002/anie.201508404\">10.1002/anie.201508404</a>}, journal={Angewandte Chemie International Edition}, author={Schöfberger, Wolfgang and Faschinger, Felix and Chattopadhyay, Samir and Bhakta, Snehadri and Mondal, Biswajit and Elemans, Johannes A. A. W. and Müllegger, Stefan and Tebi, Stefano and Koch, Reinhold and Klappenberger, Florian and et al.}, year={2016}, pages={2350–2355} }","mla":"Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” <i>Angewandte Chemie International Edition</i>, 2016, pp. 2350–55, doi:<a href=\"https://doi.org/10.1002/anie.201508404\">10.1002/anie.201508404</a>.","ieee":"W. Schöfberger <i>et al.</i>, “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” <i>Angewandte Chemie International Edition</i>, pp. 2350–2355, 2016, doi: <a href=\"https://doi.org/10.1002/anie.201508404\">10.1002/anie.201508404</a>.","chicago":"Schöfberger, Wolfgang, Felix Faschinger, Samir Chattopadhyay, Snehadri Bhakta, Biswajit Mondal, Johannes A. A. W. Elemans, Stefan Müllegger, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” <i>Angewandte Chemie International Edition</i>, 2016, 2350–55. <a href=\"https://doi.org/10.1002/anie.201508404\">https://doi.org/10.1002/anie.201508404</a>.","ama":"Schöfberger W, Faschinger F, Chattopadhyay S, et al. A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. <i>Angewandte Chemie International Edition</i>. Published online 2016:2350-2355. doi:<a href=\"https://doi.org/10.1002/anie.201508404\">10.1002/anie.201508404</a>"},"publication_identifier":{"issn":["1433-7851"]},"publication_status":"published","title":"A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water","doi":"10.1002/anie.201508404","date_updated":"2025-12-05T10:21:25Z","date_created":"2019-09-30T12:27:10Z","author":[{"first_name":"Wolfgang","last_name":"Schöfberger","full_name":"Schöfberger, Wolfgang"},{"first_name":"Felix","last_name":"Faschinger","full_name":"Faschinger, Felix"},{"first_name":"Samir","full_name":"Chattopadhyay, Samir","last_name":"Chattopadhyay"},{"last_name":"Bhakta","full_name":"Bhakta, Snehadri","first_name":"Snehadri"},{"last_name":"Mondal","full_name":"Mondal, Biswajit","first_name":"Biswajit"},{"full_name":"Elemans, Johannes A. A. W.","last_name":"Elemans","first_name":"Johannes A. A. W."},{"last_name":"Müllegger","full_name":"Müllegger, Stefan","first_name":"Stefan"},{"first_name":"Stefano","last_name":"Tebi","full_name":"Tebi, Stefano"},{"first_name":"Reinhold","full_name":"Koch, Reinhold","last_name":"Koch"},{"first_name":"Florian","full_name":"Klappenberger, Florian","last_name":"Klappenberger"},{"first_name":"Mateusz","last_name":"Paszkiewicz","full_name":"Paszkiewicz, Mateusz"},{"full_name":"Barth, Johannes V.","last_name":"Barth","first_name":"Johannes V."},{"first_name":"Eva","last_name":"Rauls","full_name":"Rauls, Eva"},{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"full_name":"Dey, Abhishek","last_name":"Dey","first_name":"Abhishek"}]},{"language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"306"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13476","status":"public","type":"journal_article","publication":"Inorganic Chemistry","doi":"10.1021/acs.inorgchem.6b01704","title":"Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State","author":[{"last_name":"Vollmers","full_name":"Vollmers, Nora Jenny","first_name":"Nora Jenny"},{"first_name":"Patrick","last_name":"Müller","full_name":"Müller, Patrick"},{"last_name":"Hoffmann","full_name":"Hoffmann, Alexander","first_name":"Alexander"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"},{"last_name":"Rohrmüller","full_name":"Rohrmüller, Martin","first_name":"Martin"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"full_name":"Bauer, Matthias","id":"47241","last_name":"Bauer","orcid":"0000-0002-9294-6076","first_name":"Matthias"}],"date_created":"2019-09-30T11:31:03Z","volume":55,"date_updated":"2025-12-05T10:26:19Z","citation":{"ieee":"N. J. Vollmers <i>et al.</i>, “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” <i>Inorganic Chemistry</i>, vol. 55, pp. 11694–11706, 2016, doi: <a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>.","chicago":"Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” <i>Inorganic Chemistry</i> 55 (2016): 11694–706. <a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">https://doi.org/10.1021/acs.inorgchem.6b01704</a>.","ama":"Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. <i>Inorganic Chemistry</i>. 2016;55:11694-11706. doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>","short":"N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.","mla":"Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” <i>Inorganic Chemistry</i>, vol. 55, 2016, pp. 11694–706, doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>.","bibtex":"@article{Vollmers_Müller_Hoffmann_Herres-Pawlis_Rohrmüller_Schmidt_Gerstmann_Bauer_2016, title={Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State}, volume={55}, DOI={<a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>}, journal={Inorganic Chemistry}, author={Vollmers, Nora Jenny and Müller, Patrick and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe and Bauer, Matthias}, year={2016}, pages={11694–11706} }","apa":"Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G., Gerstmann, U., &#38; Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. <i>Inorganic Chemistry</i>, <i>55</i>, 11694–11706. <a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">https://doi.org/10.1021/acs.inorgchem.6b01704</a>"},"page":"11694-11706","intvolume":"        55","year":"2016","publication_status":"published","publication_identifier":{"issn":["0020-1669","1520-510X"]}},{"_id":"13477","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"305"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","language":[{"iso":"eng"}],"publication":"Journal of Computational Chemistry","type":"journal_article","status":"public","date_updated":"2025-12-05T10:25:31Z","volume":37,"date_created":"2019-09-30T11:34:50Z","author":[{"last_name":"Witte","full_name":"Witte, Matthias","first_name":"Matthias"},{"first_name":"Benjamin","full_name":"Grimm-Lebsanft, Benjamin","last_name":"Grimm-Lebsanft"},{"last_name":"Goos","full_name":"Goos, Arne","first_name":"Arne"},{"full_name":"Binder, Stephan","last_name":"Binder","first_name":"Stephan"},{"last_name":"Rübhausen","full_name":"Rübhausen, Michael","first_name":"Michael"},{"full_name":"Bernard, Martin","last_name":"Bernard","first_name":"Martin"},{"last_name":"Neuba","full_name":"Neuba, Adam","first_name":"Adam"},{"last_name":"Gorelsky","full_name":"Gorelsky, Serge","first_name":"Serge"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Gerald","full_name":"Henkel, Gerald","last_name":"Henkel"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, Sonja","first_name":"Sonja"}],"title":"Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2","doi":"10.1002/jcc.24439","publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","issue":"23-24","year":"2016","intvolume":"        37","page":"2181-2192","citation":{"ama":"Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>. 2016;37(23-24):2181-2192. doi:<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>","ieee":"M. Witte <i>et al.</i>, “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” <i>Journal of Computational Chemistry</i>, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: <a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>.","chicago":"Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i> 37, no. 23–24 (2016): 2181–92. <a href=\"https://doi.org/10.1002/jcc.24439\">https://doi.org/10.1002/jcc.24439</a>.","apa":"Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M., Neuba, A., Gorelsky, S., Gerstmann, U., Henkel, G., Schmidt, W. G., &#38; Herres-Pawlis, S. 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Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>, <i>37</i>(23–24), 2181–2192. <a href=\"https://doi.org/10.1002/jcc.24439\">https://doi.org/10.1002/jcc.24439</a>","bibtex":"@article{Witte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et al._2016, title={Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2}, volume={37}, DOI={<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>}, number={23–24}, journal={Journal of Computational Chemistry}, author={Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and et al.}, year={2016}, pages={2181–2192} }","mla":"Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i>, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>.","short":"M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192."}},{"status":"public","publication":"The Journal of Physical Chemistry B","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"790"},{"_id":"27"}],"user_id":"16199","_id":"13479","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"5572-5580","intvolume":"       120","citation":{"ama":"Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. <i>The Journal of Physical Chemistry B</i>. 2016;120:5572-5580. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>","ieee":"A. Lücke <i>et al.</i>, “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles,” <i>The Journal of Physical Chemistry B</i>, vol. 120, pp. 5572–5580, 2016, doi: <a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>.","chicago":"Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls, Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” <i>The Journal of Physical Chemistry B</i> 120 (2016): 5572–80. <a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">https://doi.org/10.1021/acs.jpcb.6b03598</a>.","mla":"Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” <i>The Journal of Physical Chemistry B</i>, vol. 120, 2016, pp. 5572–80, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>.","short":"A. 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Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. <i>The Journal of Physical Chemistry C</i>, <i>10</i>, 11926–11937. <a href=\"https://doi.org/10.1021/acs.jpcc.6b01956\">https://doi.org/10.1021/acs.jpcc.6b01956</a>"},"page":"11926-11937","intvolume":"        10","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]}},{"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13485","funded_apc":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"Physical Review B","status":"public","date_created":"2019-09-30T12:10:50Z","author":[{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"last_name":"Dues","full_name":"Dues, C.","first_name":"C."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"F.","last_name":"Timmer","full_name":"Timmer, F."},{"first_name":"J.","full_name":"Wollschläger, J.","last_name":"Wollschläger"},{"first_name":"M.","full_name":"Franz, M.","last_name":"Franz"},{"first_name":"S.","full_name":"Appelfeller, S.","last_name":"Appelfeller"},{"first_name":"M.","last_name":"Dähne","full_name":"Dähne, M."}],"volume":93,"date_updated":"2025-12-05T10:23:07Z","doi":"10.1103/physrevb.93.195407","title":"Rare-earth silicide thin films on the Si(111) surface","issue":"19","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"citation":{"ama":"Sanna S, Dues C, Schmidt WG, et al. 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