[{"intvolume":"        71","publication_status":"published","date_updated":"2025-11-10T09:28:18Z","author":[{"full_name":"Schirmer, Marie-Luis","first_name":"Marie-Luis","last_name":"Schirmer"},{"full_name":"Spannenberg, Anke","first_name":"Anke","last_name":"Spannenberg"},{"id":"89271","last_name":"Werner","orcid":"0000-0001-9025-3244","first_name":"Thomas","full_name":"Werner, Thomas"}],"publication_identifier":{"issn":["2056-9890"]},"year":"2015","title":"Crystal structure of diethyl (<i>E</i>)-2-[(benzofuran-2-yl)methylidene]succinate","doi":"10.1107/s2056989015019313","language":[{"iso":"eng"}],"extern":"1","abstract":[{"text":"<jats:p>The title compound, C<jats:sub>17</jats:sub>H<jats:sub>18</jats:sub>O<jats:sub>5</jats:sub>, was synthesized by a base-free catalytic Wittig reaction. The molecule consists of a diethyl itaconate unit, which is connected<jats:italic>via</jats:italic>the C=C double bond to a benzofuran moiety. The benzofuran ring system (r.m.s. deviation = 0.007 Å) forms dihedral angles of 79.58 (4) and 12.12 (10)° with the mean planes through the<jats:italic>cis</jats:italic>and<jats:italic>trans</jats:italic>ethoxycarbonyl groups, respectively. An intramolecular C—H...O hydrogen bond involving the O atom of the benzofuran moiety is observed. In the crystal, molecules are linked into ribbons running parallel to the<jats:italic>b</jats:italic>axis by C—H...O hydrogen bonds.</jats:p>","lang":"eng"}],"issue":"11","publication":"Acta Crystallographica Section E Crystallographic Communications","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"keyword":["T2"],"type":"journal_article","date_created":"2023-01-22T21:06:01Z","status":"public","volume":71,"user_id":"89271","publisher":"International Union of Crystallography (IUCr)","_id":"37991","page":"o872-o872","citation":{"bibtex":"@article{Schirmer_Spannenberg_Werner_2015, title={Crystal structure of diethyl (<i>E</i>)-2-[(benzofuran-2-yl)methylidene]succinate}, volume={71}, DOI={<a href=\"https://doi.org/10.1107/s2056989015019313\">10.1107/s2056989015019313</a>}, number={11}, journal={Acta Crystallographica Section E Crystallographic Communications}, publisher={International Union of Crystallography (IUCr)}, author={Schirmer, Marie-Luis and Spannenberg, Anke and Werner, Thomas}, year={2015}, pages={o872–o872} }","ama":"Schirmer M-L, Spannenberg A, Werner T. Crystal structure of diethyl (<i>E</i>)-2-[(benzofuran-2-yl)methylidene]succinate. <i>Acta Crystallographica Section E Crystallographic Communications</i>. 2015;71(11):o872-o872. doi:<a href=\"https://doi.org/10.1107/s2056989015019313\">10.1107/s2056989015019313</a>","mla":"Schirmer, Marie-Luis, et al. “Crystal Structure of Diethyl (<i>E</i>)-2-[(Benzofuran-2-Yl)Methylidene]Succinate.” <i>Acta Crystallographica Section E Crystallographic Communications</i>, vol. 71, no. 11, International Union of Crystallography (IUCr), 2015, pp. o872–o872, doi:<a href=\"https://doi.org/10.1107/s2056989015019313\">10.1107/s2056989015019313</a>.","short":"M.-L. Schirmer, A. Spannenberg, T. Werner, Acta Crystallographica Section E Crystallographic Communications 71 (2015) o872–o872.","chicago":"Schirmer, Marie-Luis, Anke Spannenberg, and Thomas Werner. “Crystal Structure of Diethyl (<i>E</i>)-2-[(Benzofuran-2-Yl)Methylidene]Succinate.” <i>Acta Crystallographica Section E Crystallographic Communications</i> 71, no. 11 (2015): o872–o872. <a href=\"https://doi.org/10.1107/s2056989015019313\">https://doi.org/10.1107/s2056989015019313</a>.","ieee":"M.-L. Schirmer, A. Spannenberg, and T. Werner, “Crystal structure of diethyl (<i>E</i>)-2-[(benzofuran-2-yl)methylidene]succinate,” <i>Acta Crystallographica Section E Crystallographic Communications</i>, vol. 71, no. 11, pp. o872–o872, 2015, doi: <a href=\"https://doi.org/10.1107/s2056989015019313\">10.1107/s2056989015019313</a>.","apa":"Schirmer, M.-L., Spannenberg, A., &#38; Werner, T. (2015). Crystal structure of diethyl (<i>E</i>)-2-[(benzofuran-2-yl)methylidene]succinate. <i>Acta Crystallographica Section E Crystallographic Communications</i>, <i>71</i>(11), o872–o872. <a href=\"https://doi.org/10.1107/s2056989015019313\">https://doi.org/10.1107/s2056989015019313</a>"}},{"citation":{"bibtex":"@article{Hoffmann_Deshmukh_Werner_2015, title={Scope and Limitation of the Microwave-Assisted Catalytic Wittig Reaction}, volume={2015}, DOI={<a href=\"https://doi.org/10.1002/ejoc.201500310\">10.1002/ejoc.201500310</a>}, number={20}, journal={European Journal of Organic Chemistry}, publisher={Wiley}, author={Hoffmann, Marcel and Deshmukh, Sunetra and Werner, Thomas}, year={2015}, pages={4532–4543} }","ama":"Hoffmann M, Deshmukh S, Werner T. Scope and Limitation of the Microwave-Assisted Catalytic Wittig Reaction. <i>European Journal of Organic Chemistry</i>. 2015;2015(20):4532-4543. doi:<a href=\"https://doi.org/10.1002/ejoc.201500310\">10.1002/ejoc.201500310</a>","mla":"Hoffmann, Marcel, et al. “Scope and Limitation of the Microwave-Assisted Catalytic Wittig Reaction.” <i>European Journal of Organic Chemistry</i>, vol. 2015, no. 20, Wiley, 2015, pp. 4532–43, doi:<a href=\"https://doi.org/10.1002/ejoc.201500310\">10.1002/ejoc.201500310</a>.","short":"M. Hoffmann, S. Deshmukh, T. Werner, European Journal of Organic Chemistry 2015 (2015) 4532–4543.","chicago":"Hoffmann, Marcel, Sunetra Deshmukh, and Thomas Werner. “Scope and Limitation of the Microwave-Assisted Catalytic Wittig Reaction.” <i>European Journal of Organic Chemistry</i> 2015, no. 20 (2015): 4532–43. <a href=\"https://doi.org/10.1002/ejoc.201500310\">https://doi.org/10.1002/ejoc.201500310</a>.","ieee":"M. Hoffmann, S. Deshmukh, and T. Werner, “Scope and Limitation of the Microwave-Assisted Catalytic Wittig Reaction,” <i>European Journal of Organic Chemistry</i>, vol. 2015, no. 20, pp. 4532–4543, 2015, doi: <a href=\"https://doi.org/10.1002/ejoc.201500310\">10.1002/ejoc.201500310</a>.","apa":"Hoffmann, M., Deshmukh, S., &#38; Werner, T. (2015). Scope and Limitation of the Microwave-Assisted Catalytic Wittig Reaction. <i>European Journal of Organic Chemistry</i>, <i>2015</i>(20), 4532–4543. <a href=\"https://doi.org/10.1002/ejoc.201500310\">https://doi.org/10.1002/ejoc.201500310</a>"},"page":"4532-4543","publisher":"Wiley","_id":"37994","user_id":"89271","volume":2015,"status":"public","date_created":"2023-01-22T21:07:09Z","type":"journal_article","keyword":["T2","CSSD"],"department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"issue":"20","publication":"European Journal of Organic Chemistry","extern":"1","language":[{"iso":"eng"}],"doi":"10.1002/ejoc.201500310","alternative_title":["The Microwave-Assisted Catalytic Wittig Reaction"],"year":"2015","title":"Scope and Limitation of the Microwave-Assisted Catalytic Wittig Reaction","author":[{"first_name":"Marcel","last_name":"Hoffmann","full_name":"Hoffmann, Marcel"},{"full_name":"Deshmukh, Sunetra","first_name":"Sunetra","last_name":"Deshmukh"},{"orcid":"0000-0001-9025-3244","first_name":"Thomas","last_name":"Werner","full_name":"Werner, Thomas","id":"89271"}],"publication_identifier":{"issn":["1434-193X"]},"publication_status":"published","date_updated":"2025-11-10T09:29:30Z","intvolume":"      2015"},{"issue":"11","publication":"ACS Sustainable Chemistry and Engineering","extern":"1","date_created":"2023-01-22T21:06:26Z","type":"journal_article","keyword":["T1","T2","CSSD"],"department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"year":"2015","title":"Recycling of Phosphorus-Based Organocatalysts by Organic Solvent Nanofiltration","author":[{"full_name":"Großeheilmann, Julia","first_name":"Julia","last_name":"Großeheilmann"},{"last_name":"Büttner","first_name":"Hendrik","full_name":"Büttner, Hendrik"},{"last_name":"Kohrt","first_name":"Christina","full_name":"Kohrt, Christina"},{"first_name":"Udo","last_name":"Kragl","full_name":"Kragl, Udo"},{"id":"89271","orcid":"0000-0001-9025-3244","last_name":"Werner","first_name":"Thomas","full_name":"Werner, Thomas"}],"publication_identifier":{"issn":["2168-0485","2168-0485"]},"date_updated":"2025-11-10T09:30:37Z","publication_status":"published","intvolume":"         3","language":[{"iso":"eng"}],"doi":"10.1021/acssuschemeng.5b00734","citation":{"mla":"Großeheilmann, Julia, et al. “Recycling of Phosphorus-Based Organocatalysts by Organic Solvent Nanofiltration.” <i>ACS Sustainable Chemistry and Engineering</i>, vol. 3, no. 11, American Chemical Society (ACS), 2015, pp. 2817–22, doi:<a href=\"https://doi.org/10.1021/acssuschemeng.5b00734\">10.1021/acssuschemeng.5b00734</a>.","bibtex":"@article{Großeheilmann_Büttner_Kohrt_Kragl_Werner_2015, title={Recycling of Phosphorus-Based Organocatalysts by Organic Solvent Nanofiltration}, volume={3}, DOI={<a href=\"https://doi.org/10.1021/acssuschemeng.5b00734\">10.1021/acssuschemeng.5b00734</a>}, number={11}, journal={ACS Sustainable Chemistry and Engineering}, publisher={American Chemical Society (ACS)}, author={Großeheilmann, Julia and Büttner, Hendrik and Kohrt, Christina and Kragl, Udo and Werner, Thomas}, year={2015}, pages={2817–2822} }","ama":"Großeheilmann J, Büttner H, Kohrt C, Kragl U, Werner T. Recycling of Phosphorus-Based Organocatalysts by Organic Solvent Nanofiltration. <i>ACS Sustainable Chemistry and Engineering</i>. 2015;3(11):2817-2822. doi:<a href=\"https://doi.org/10.1021/acssuschemeng.5b00734\">10.1021/acssuschemeng.5b00734</a>","ieee":"J. Großeheilmann, H. Büttner, C. Kohrt, U. Kragl, and T. Werner, “Recycling of Phosphorus-Based Organocatalysts by Organic Solvent Nanofiltration,” <i>ACS Sustainable Chemistry and Engineering</i>, vol. 3, no. 11, pp. 2817–2822, 2015, doi: <a href=\"https://doi.org/10.1021/acssuschemeng.5b00734\">10.1021/acssuschemeng.5b00734</a>.","apa":"Großeheilmann, J., Büttner, H., Kohrt, C., Kragl, U., &#38; Werner, T. (2015). Recycling of Phosphorus-Based Organocatalysts by Organic Solvent Nanofiltration. <i>ACS Sustainable Chemistry and Engineering</i>, <i>3</i>(11), 2817–2822. <a href=\"https://doi.org/10.1021/acssuschemeng.5b00734\">https://doi.org/10.1021/acssuschemeng.5b00734</a>","short":"J. Großeheilmann, H. Büttner, C. Kohrt, U. Kragl, T. Werner, ACS Sustainable Chemistry and Engineering 3 (2015) 2817–2822.","chicago":"Großeheilmann, Julia, Hendrik Büttner, Christina Kohrt, Udo Kragl, and Thomas Werner. “Recycling of Phosphorus-Based Organocatalysts by Organic Solvent Nanofiltration.” <i>ACS Sustainable Chemistry and Engineering</i> 3, no. 11 (2015): 2817–22. <a href=\"https://doi.org/10.1021/acssuschemeng.5b00734\">https://doi.org/10.1021/acssuschemeng.5b00734</a>."},"status":"public","page":"2817-2822","publisher":"American Chemical Society (ACS)","_id":"37992","user_id":"89271","volume":3},{"intvolume":"         8","publication_status":"published","date_updated":"2025-11-10T09:31:34Z","author":[{"last_name":"Büttner","first_name":"Hendrik","full_name":"Büttner, Hendrik"},{"full_name":"Steinbauer, Johannes","first_name":"Johannes","last_name":"Steinbauer"},{"full_name":"Werner, Thomas","orcid":"0000-0001-9025-3244","first_name":"Thomas","last_name":"Werner","id":"89271"}],"publication_identifier":{"issn":["1864-5631"]},"title":"Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide by Using Bifunctional One-Component Phosphorus-Based Organocatalysts","year":"2015","doi":"10.1002/cssc.201500612","language":[{"iso":"eng"}],"extern":"1","issue":"16","publication":"ChemSusChem","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"keyword":["T1","T2","CSSD"],"type":"journal_article","date_created":"2023-01-22T21:06:51Z","status":"public","volume":8,"user_id":"89271","publisher":"Wiley","_id":"37993","page":"2655-2669","citation":{"ama":"Büttner H, Steinbauer J, Werner T. Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide by Using Bifunctional One-Component Phosphorus-Based Organocatalysts. <i>ChemSusChem</i>. 2015;8(16):2655-2669. doi:<a href=\"https://doi.org/10.1002/cssc.201500612\">10.1002/cssc.201500612</a>","bibtex":"@article{Büttner_Steinbauer_Werner_2015, title={Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide by Using Bifunctional One-Component Phosphorus-Based Organocatalysts}, volume={8}, DOI={<a href=\"https://doi.org/10.1002/cssc.201500612\">10.1002/cssc.201500612</a>}, number={16}, journal={ChemSusChem}, publisher={Wiley}, author={Büttner, Hendrik and Steinbauer, Johannes and Werner, Thomas}, year={2015}, pages={2655–2669} }","mla":"Büttner, Hendrik, et al. “Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide by Using Bifunctional One-Component Phosphorus-Based Organocatalysts.” <i>ChemSusChem</i>, vol. 8, no. 16, Wiley, 2015, pp. 2655–69, doi:<a href=\"https://doi.org/10.1002/cssc.201500612\">10.1002/cssc.201500612</a>.","short":"H. Büttner, J. Steinbauer, T. Werner, ChemSusChem 8 (2015) 2655–2669.","chicago":"Büttner, Hendrik, Johannes Steinbauer, and Thomas Werner. “Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide by Using Bifunctional One-Component Phosphorus-Based Organocatalysts.” <i>ChemSusChem</i> 8, no. 16 (2015): 2655–69. <a href=\"https://doi.org/10.1002/cssc.201500612\">https://doi.org/10.1002/cssc.201500612</a>.","apa":"Büttner, H., Steinbauer, J., &#38; Werner, T. (2015). Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide by Using Bifunctional One-Component Phosphorus-Based Organocatalysts. <i>ChemSusChem</i>, <i>8</i>(16), 2655–2669. <a href=\"https://doi.org/10.1002/cssc.201500612\">https://doi.org/10.1002/cssc.201500612</a>","ieee":"H. Büttner, J. Steinbauer, and T. Werner, “Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide by Using Bifunctional One-Component Phosphorus-Based Organocatalysts,” <i>ChemSusChem</i>, vol. 8, no. 16, pp. 2655–2669, 2015, doi: <a href=\"https://doi.org/10.1002/cssc.201500612\">10.1002/cssc.201500612</a>."}},{"title":"Recyclable Bifunctional Polystyrene and Silica Gel-Supported Organocatalyst for the Coupling of CO<sub>2</sub>with Epoxides","year":"2015","author":[{"full_name":"Kohrt, Christina","last_name":"Kohrt","first_name":"Christina"},{"id":"89271","full_name":"Werner, Thomas","orcid":"0000-0001-9025-3244","first_name":"Thomas","last_name":"Werner"}],"publication_identifier":{"issn":["1864-5631"]},"date_updated":"2025-11-10T09:30:13Z","publication_status":"published","intvolume":"         8","language":[{"iso":"eng"}],"doi":"10.1002/cssc.201500128","publication":"ChemSusChem","issue":"12","extern":"1","date_created":"2023-01-22T21:08:10Z","keyword":["T1","T2","CSSD"],"type":"journal_article","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"status":"public","page":"2031-2034","_id":"37997","publisher":"Wiley","user_id":"89271","volume":8,"citation":{"apa":"Kohrt, C., &#38; Werner, T. (2015). Recyclable Bifunctional Polystyrene and Silica Gel-Supported Organocatalyst for the Coupling of CO<sub>2</sub>with Epoxides. <i>ChemSusChem</i>, <i>8</i>(12), 2031–2034. <a href=\"https://doi.org/10.1002/cssc.201500128\">https://doi.org/10.1002/cssc.201500128</a>","ieee":"C. Kohrt and T. Werner, “Recyclable Bifunctional Polystyrene and Silica Gel-Supported Organocatalyst for the Coupling of CO<sub>2</sub>with Epoxides,” <i>ChemSusChem</i>, vol. 8, no. 12, pp. 2031–2034, 2015, doi: <a href=\"https://doi.org/10.1002/cssc.201500128\">10.1002/cssc.201500128</a>.","chicago":"Kohrt, Christina, and Thomas Werner. “Recyclable Bifunctional Polystyrene and Silica Gel-Supported Organocatalyst for the Coupling of CO<sub>2</sub>with Epoxides.” <i>ChemSusChem</i> 8, no. 12 (2015): 2031–34. <a href=\"https://doi.org/10.1002/cssc.201500128\">https://doi.org/10.1002/cssc.201500128</a>.","short":"C. Kohrt, T. Werner, ChemSusChem 8 (2015) 2031–2034.","mla":"Kohrt, Christina, and Thomas Werner. “Recyclable Bifunctional Polystyrene and Silica Gel-Supported Organocatalyst for the Coupling of CO<sub>2</sub>with Epoxides.” <i>ChemSusChem</i>, vol. 8, no. 12, Wiley, 2015, pp. 2031–34, doi:<a href=\"https://doi.org/10.1002/cssc.201500128\">10.1002/cssc.201500128</a>.","ama":"Kohrt C, Werner T. Recyclable Bifunctional Polystyrene and Silica Gel-Supported Organocatalyst for the Coupling of CO<sub>2</sub>with Epoxides. <i>ChemSusChem</i>. 2015;8(12):2031-2034. doi:<a href=\"https://doi.org/10.1002/cssc.201500128\">10.1002/cssc.201500128</a>","bibtex":"@article{Kohrt_Werner_2015, title={Recyclable Bifunctional Polystyrene and Silica Gel-Supported Organocatalyst for the Coupling of CO<sub>2</sub>with Epoxides}, volume={8}, DOI={<a href=\"https://doi.org/10.1002/cssc.201500128\">10.1002/cssc.201500128</a>}, number={12}, journal={ChemSusChem}, publisher={Wiley}, author={Kohrt, Christina and Werner, Thomas}, year={2015}, pages={2031–2034} }"}},{"status":"public","user_id":"89271","volume":8,"page":"3815-3822","_id":"37990","publisher":"Wiley","citation":{"mla":"Desens, Willi, et al. “Highly Efficient Polymer-Supported Catalytic System for the Valorization of Carbon Dioxide.” <i>ChemSusChem</i>, vol. 8, no. 22, Wiley, 2015, pp. 3815–22, doi:<a href=\"https://doi.org/10.1002/cssc.201501119\">10.1002/cssc.201501119</a>.","bibtex":"@article{Desens_Kohrt_Frank_Werner_2015, title={Highly Efficient Polymer-Supported Catalytic System for the Valorization of Carbon Dioxide}, volume={8}, DOI={<a href=\"https://doi.org/10.1002/cssc.201501119\">10.1002/cssc.201501119</a>}, number={22}, journal={ChemSusChem}, publisher={Wiley}, author={Desens, Willi and Kohrt, Christina and Frank, Marcus and Werner, Thomas}, year={2015}, pages={3815–3822} }","ama":"Desens W, Kohrt C, Frank M, Werner T. Highly Efficient Polymer-Supported Catalytic System for the Valorization of Carbon Dioxide. <i>ChemSusChem</i>. 2015;8(22):3815-3822. doi:<a href=\"https://doi.org/10.1002/cssc.201501119\">10.1002/cssc.201501119</a>","ieee":"W. Desens, C. Kohrt, M. Frank, and T. Werner, “Highly Efficient Polymer-Supported Catalytic System for the Valorization of Carbon Dioxide,” <i>ChemSusChem</i>, vol. 8, no. 22, pp. 3815–3822, 2015, doi: <a href=\"https://doi.org/10.1002/cssc.201501119\">10.1002/cssc.201501119</a>.","apa":"Desens, W., Kohrt, C., Frank, M., &#38; Werner, T. (2015). Highly Efficient Polymer-Supported Catalytic System for the Valorization of Carbon Dioxide. <i>ChemSusChem</i>, <i>8</i>(22), 3815–3822. <a href=\"https://doi.org/10.1002/cssc.201501119\">https://doi.org/10.1002/cssc.201501119</a>","chicago":"Desens, Willi, Christina Kohrt, Marcus Frank, and Thomas Werner. “Highly Efficient Polymer-Supported Catalytic System for the Valorization of Carbon Dioxide.” <i>ChemSusChem</i> 8, no. 22 (2015): 3815–22. <a href=\"https://doi.org/10.1002/cssc.201501119\">https://doi.org/10.1002/cssc.201501119</a>.","short":"W. Desens, C. Kohrt, M. Frank, T. Werner, ChemSusChem 8 (2015) 3815–3822."},"date_updated":"2025-11-10T09:31:09Z","publication_status":"published","intvolume":"         8","title":"Highly Efficient Polymer-Supported Catalytic System for the Valorization of Carbon Dioxide","year":"2015","author":[{"first_name":"Willi","last_name":"Desens","full_name":"Desens, Willi"},{"full_name":"Kohrt, Christina","first_name":"Christina","last_name":"Kohrt"},{"last_name":"Frank","first_name":"Marcus","full_name":"Frank, Marcus"},{"orcid":"0000-0001-9025-3244","first_name":"Thomas","last_name":"Werner","full_name":"Werner, Thomas","id":"89271"}],"publication_identifier":{"issn":["1864-5631"]},"doi":"10.1002/cssc.201501119","language":[{"iso":"eng"}],"extern":"1","issue":"22","publication":"ChemSusChem","keyword":["T1","T2","CSSD"],"type":"journal_article","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"date_created":"2023-01-22T21:05:43Z"},{"language":[{"iso":"eng"}],"doi":"10.1021/acs.orglett.5b01352","title":"First Base-Free Catalytic Wittig Reaction","year":"2015","author":[{"full_name":"Schirmer, Marie-Luis","last_name":"Schirmer","first_name":"Marie-Luis"},{"last_name":"Adomeit","first_name":"Sven","full_name":"Adomeit, Sven"},{"full_name":"Werner, Thomas","last_name":"Werner","first_name":"Thomas","orcid":"0000-0001-9025-3244","id":"89271"}],"publication_identifier":{"issn":["1523-7060","1523-7052"]},"date_updated":"2025-11-10T09:28:45Z","publication_status":"published","intvolume":"        17","date_created":"2023-01-22T21:07:30Z","type":"journal_article","keyword":["T2","CSSD"],"department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"publication":"Organic Letters","issue":"12","extern":"1","page":"3078-3081","_id":"37995","publisher":"American Chemical Society (ACS)","user_id":"89271","volume":17,"status":"public","citation":{"bibtex":"@article{Schirmer_Adomeit_Werner_2015, title={First Base-Free Catalytic Wittig Reaction}, volume={17}, DOI={<a href=\"https://doi.org/10.1021/acs.orglett.5b01352\">10.1021/acs.orglett.5b01352</a>}, number={12}, journal={Organic Letters}, publisher={American Chemical Society (ACS)}, author={Schirmer, Marie-Luis and Adomeit, Sven and Werner, Thomas}, year={2015}, pages={3078–3081} }","chicago":"Schirmer, Marie-Luis, Sven Adomeit, and Thomas Werner. “First Base-Free Catalytic Wittig Reaction.” <i>Organic Letters</i> 17, no. 12 (2015): 3078–81. <a href=\"https://doi.org/10.1021/acs.orglett.5b01352\">https://doi.org/10.1021/acs.orglett.5b01352</a>.","short":"M.-L. Schirmer, S. Adomeit, T. Werner, Organic Letters 17 (2015) 3078–3081.","ama":"Schirmer M-L, Adomeit S, Werner T. First Base-Free Catalytic Wittig Reaction. <i>Organic Letters</i>. 2015;17(12):3078-3081. doi:<a href=\"https://doi.org/10.1021/acs.orglett.5b01352\">10.1021/acs.orglett.5b01352</a>","ieee":"M.-L. Schirmer, S. Adomeit, and T. Werner, “First Base-Free Catalytic Wittig Reaction,” <i>Organic Letters</i>, vol. 17, no. 12, pp. 3078–3081, 2015, doi: <a href=\"https://doi.org/10.1021/acs.orglett.5b01352\">10.1021/acs.orglett.5b01352</a>.","mla":"Schirmer, Marie-Luis, et al. “First Base-Free Catalytic Wittig Reaction.” <i>Organic Letters</i>, vol. 17, no. 12, American Chemical Society (ACS), 2015, pp. 3078–81, doi:<a href=\"https://doi.org/10.1021/acs.orglett.5b01352\">10.1021/acs.orglett.5b01352</a>.","apa":"Schirmer, M.-L., Adomeit, S., &#38; Werner, T. (2015). First Base-Free Catalytic Wittig Reaction. <i>Organic Letters</i>, <i>17</i>(12), 3078–3081. <a href=\"https://doi.org/10.1021/acs.orglett.5b01352\">https://doi.org/10.1021/acs.orglett.5b01352</a>"}},{"status":"public","user_id":"89271","volume":7,"page":"459-467","_id":"37998","publisher":"Wiley","citation":{"mla":"Büttner, Hendrik, et al. “Bifunctional One-Component Catalysts for the Addition of Carbon Dioxide to Epoxides.” <i>ChemCatChem</i>, vol. 7, no. 3, Wiley, 2015, pp. 459–67, doi:<a href=\"https://doi.org/10.1002/cctc.201402816\">10.1002/cctc.201402816</a>.","bibtex":"@article{Büttner_Lau_Spannenberg_Werner_2015, title={Bifunctional One-Component Catalysts for the Addition of Carbon Dioxide to Epoxides}, volume={7}, DOI={<a href=\"https://doi.org/10.1002/cctc.201402816\">10.1002/cctc.201402816</a>}, number={3}, journal={ChemCatChem}, publisher={Wiley}, author={Büttner, Hendrik and Lau, Kornelia and Spannenberg, Anke and Werner, Thomas}, year={2015}, pages={459–467} }","ama":"Büttner H, Lau K, Spannenberg A, Werner T. Bifunctional One-Component Catalysts for the Addition of Carbon Dioxide to Epoxides. <i>ChemCatChem</i>. 2015;7(3):459-467. doi:<a href=\"https://doi.org/10.1002/cctc.201402816\">10.1002/cctc.201402816</a>","ieee":"H. Büttner, K. Lau, A. Spannenberg, and T. Werner, “Bifunctional One-Component Catalysts for the Addition of Carbon Dioxide to Epoxides,” <i>ChemCatChem</i>, vol. 7, no. 3, pp. 459–467, 2015, doi: <a href=\"https://doi.org/10.1002/cctc.201402816\">10.1002/cctc.201402816</a>.","apa":"Büttner, H., Lau, K., Spannenberg, A., &#38; Werner, T. (2015). Bifunctional One-Component Catalysts for the Addition of Carbon Dioxide to Epoxides. <i>ChemCatChem</i>, <i>7</i>(3), 459–467. <a href=\"https://doi.org/10.1002/cctc.201402816\">https://doi.org/10.1002/cctc.201402816</a>","short":"H. Büttner, K. Lau, A. Spannenberg, T. Werner, ChemCatChem 7 (2015) 459–467.","chicago":"Büttner, Hendrik, Kornelia Lau, Anke Spannenberg, and Thomas Werner. “Bifunctional One-Component Catalysts for the Addition of Carbon Dioxide to Epoxides.” <i>ChemCatChem</i> 7, no. 3 (2015): 459–67. <a href=\"https://doi.org/10.1002/cctc.201402816\">https://doi.org/10.1002/cctc.201402816</a>."},"date_updated":"2025-11-10T09:33:06Z","publication_status":"published","intvolume":"         7","title":"Bifunctional One-Component Catalysts for the Addition of Carbon Dioxide to Epoxides","year":"2015","author":[{"full_name":"Büttner, Hendrik","first_name":"Hendrik","last_name":"Büttner"},{"first_name":"Kornelia","last_name":"Lau","full_name":"Lau, Kornelia"},{"full_name":"Spannenberg, Anke","first_name":"Anke","last_name":"Spannenberg"},{"full_name":"Werner, Thomas","first_name":"Thomas","last_name":"Werner","orcid":"0000-0001-9025-3244","id":"89271"}],"publication_identifier":{"issn":["1867-3880"]},"doi":"10.1002/cctc.201402816","language":[{"iso":"eng"}],"extern":"1","publication":"ChemCatChem","issue":"3","keyword":["T1","CSSD"],"type":"journal_article","department":[{"_id":"35"},{"_id":"2"},{"_id":"657"}],"date_created":"2023-01-22T21:08:33Z"},{"type":"encyclopedia_article","date_created":"2025-11-17T16:30:17Z","place":"Berlin/München/Boston","citation":{"ieee":"U. Heinrichs, “Liège, Jean de (1357),” in <i>Allgemeines Künstlerlexikon </i>, vol. 84, A. Beyer, B. Savoy, and W. Tegethoff, Eds. Berlin/München/Boston: K. G. Saur, 2015, pp. 409–410.","apa":"Heinrichs, U. (2015). Liège, Jean de (1357). In A. Beyer, B. Savoy, &#38; W. Tegethoff (Eds.), <i>Allgemeines Künstlerlexikon </i> (Vol. 84, pp. 409–410). K. G. Saur.","short":"U. Heinrichs, in: A. Beyer, B. Savoy, W. Tegethoff (Eds.), Allgemeines Künstlerlexikon , K. G. Saur, Berlin/München/Boston, 2015, pp. 409–410.","chicago":"Heinrichs, Ulrike. “Liège, Jean de (1357).” In <i>Allgemeines Künstlerlexikon </i>, edited by Andreas Beyer, Bénédicte Savoy, and Wolf Tegethoff, 84:409–10. Berlin/München/Boston: K. G. Saur, 2015.","mla":"Heinrichs, Ulrike. “Liège, Jean de (1357).” <i>Allgemeines Künstlerlexikon </i>, edited by Andreas Beyer et al., vol. 84, K. G. Saur, 2015, pp. 409–10.","bibtex":"@inbook{Heinrichs_2015, place={Berlin/München/Boston}, title={Liège, Jean de (1357)}, volume={84}, booktitle={Allgemeines Künstlerlexikon }, publisher={K. G. Saur}, author={Heinrichs, Ulrike}, editor={Beyer, Andreas and Savoy, Bénédicte and Tegethoff, Wolf}, year={2015}, pages={409–410} }","ama":"Heinrichs U. Liège, Jean de (1357). In: Beyer A, Savoy B, Tegethoff W, eds. <i>Allgemeines Künstlerlexikon </i>. Vol 84. K. G. Saur; 2015:409-410."},"publication":"Allgemeines Künstlerlexikon ","volume":84,"editor":[{"full_name":"Beyer, Andreas","last_name":"Beyer","first_name":"Andreas"},{"full_name":"Savoy, Bénédicte","last_name":"Savoy","first_name":"Bénédicte"},{"last_name":"Tegethoff","first_name":"Wolf","full_name":"Tegethoff, Wolf"}],"user_id":"36964","_id":"62217","publisher":"K. G. Saur","language":[{"iso":"ger"}],"page":"409-410","intvolume":"        84","publication_status":"published","date_updated":"2025-11-17T16:30:21Z","author":[{"id":"36964","first_name":"Ulrike","last_name":"Heinrichs","full_name":"Heinrichs, Ulrike"}],"year":"2015","status":"public","title":"Liège, Jean de (1357)"},{"intvolume":"        84","date_updated":"2025-11-26T09:08:19Z","publication_status":"published","author":[{"last_name":"Heinrichs","first_name":"Ulrike","full_name":"Heinrichs, Ulrike","id":"36964"}],"status":"public","title":"Liège, Jean de","year":"2015","editor":[{"last_name":"Beyer","first_name":"Andreas","full_name":"Beyer, Andreas"},{"first_name":"Bénédicte","last_name":"Savoy","full_name":"Savoy, Bénédicte"},{"last_name":"Tegethoff","first_name":"Wolf","full_name":"Tegethoff, Wolf"}],"volume":84,"user_id":"36964","_id":"62309","language":[{"iso":"ger"}],"publisher":"K. G. Saur","page":"410-411","citation":{"mla":"Heinrichs, Ulrike. “Liège, Jean de.” <i>Allgemeines Künstlerlexikon </i>, edited by Andreas Beyer et al., vol. 84, K. G. Saur, 2015, pp. 410–11.","bibtex":"@inbook{Heinrichs_2015, place={Berlin/München/Boston}, title={Liège, Jean de}, volume={84}, booktitle={Allgemeines Künstlerlexikon }, publisher={K. G. Saur}, author={Heinrichs, Ulrike}, editor={Beyer, Andreas and Savoy, Bénédicte and Tegethoff, Wolf}, year={2015}, pages={410–411} }","ama":"Heinrichs U. Liège, Jean de. In: Beyer A, Savoy B, Tegethoff W, eds. <i>Allgemeines Künstlerlexikon </i>. Vol 84. K. G. Saur; 2015:410-411.","ieee":"U. Heinrichs, “Liège, Jean de,” in <i>Allgemeines Künstlerlexikon </i>, vol. 84, A. Beyer, B. Savoy, and W. Tegethoff, Eds. Berlin/München/Boston: K. G. Saur, 2015, pp. 410–411.","apa":"Heinrichs, U. (2015). Liège, Jean de. In A. Beyer, B. Savoy, &#38; W. Tegethoff (Eds.), <i>Allgemeines Künstlerlexikon </i> (Vol. 84, pp. 410–411). K. G. Saur.","short":"U. Heinrichs, in: A. Beyer, B. Savoy, W. Tegethoff (Eds.), Allgemeines Künstlerlexikon , K. G. Saur, Berlin/München/Boston, 2015, pp. 410–411.","chicago":"Heinrichs, Ulrike. “Liège, Jean de.” In <i>Allgemeines Künstlerlexikon </i>, edited by Andreas Beyer, Bénédicte Savoy, and Wolf Tegethoff, 84:410–11. Berlin/München/Boston: K. G. Saur, 2015."},"publication":"Allgemeines Künstlerlexikon ","type":"encyclopedia_article","place":"Berlin/München/Boston","date_created":"2025-11-26T09:08:13Z"},{"abstract":[{"text":"Die vorliegende Arbeit behandelt einen neuartigen Modellierungsrahmen zur Simulation von austenitisch-martensitischen Phasentransformationen in Formgedächtnislegierungen (SMA) und TRIP-Stählen. Das Ziel der Arbeit ist die Entwicklung und Ausarbeitung eines generalisierten Modells, welches das charakteristische makroskopische Verhalten sowohl von SMA als auch von TRIP-Stahl abbildet. Als Basis für die Formulierung dient ein skalarwertiges, thermodynamisch konsistentes, auf statistischer Physik basierendes Modell für die Simulation von SMA. Im Verlauf dieser Arbeit wird das Modell in affine und nicht-affine Microsphere-Formulierungen eingebettet um das polykristalline Materialverhalten abzubilden und um die Simulation dreidimensionaler Randwertprobleme zu ermöglichen. Darüberhinaus wird eine Kopplung an Plastizität vorgestellt, welche zusätzlich die Abbildung des Verhaltens von TRIP-Stahl ermöglicht. Abschließend wird die Implementierung eines dreidimensionalen Phasentransformationsmodells für finite Deformationen mit dem Fokus auf repräsentative Transformationsrichtungen in einem thermo-elastoplastischen Framework gezeigt.","lang":"eng"},{"text":"In this work, a new framework for the simulation of shape memory alloys (SMA) and TRIP steels undergoing martensite-austenite phase-transformations is introduced. The goal is the derivation and elaboration of a generalised model which facilitates the reflection of the characteristic macroscopic behaviour of SMA as well as of TRIP steels. The foundation of the overall formulation is a scalar-valued, thermodynamically consistent, statistical physics based model for the simulation of SMA. As this work proceeds, the model is implemented in affine and non-affine micro-sphere formulations in order to capture polycrystalline behaviour and to simulate three-dimensional boundary value problems. Moreover, a coupling to plasticity is introduced, additionally enabling the capturing of the macroscopic behaviour of TRIP steels. Finally, the implementation of a three-dimensional finite-deformation phase-transformation model that focuses on representative transformation directions is elaborated in a thermo-elastoplastic framework.","lang":"eng"}],"citation":{"chicago":"Ostwald, Richard. <i>Modelling and Simulation of Phase Transformations in Elasto-Plastic Polycrystals</i>. LibreCat University, 2015. <a href=\"https://doi.org/10.17877/DE290R-155\">https://doi.org/10.17877/DE290R-155</a>.","short":"R. Ostwald, Modelling and Simulation of Phase Transformations in Elasto-Plastic Polycrystals, LibreCat University, 2015.","apa":"Ostwald, R. (2015). <i>Modelling and simulation of phase transformations in elasto-plastic polycrystals</i>. LibreCat University. <a href=\"https://doi.org/10.17877/DE290R-155\">https://doi.org/10.17877/DE290R-155</a>","ieee":"R. Ostwald, <i>Modelling and simulation of phase transformations in elasto-plastic polycrystals</i>. LibreCat University, 2015.","ama":"Ostwald R. <i>Modelling and Simulation of Phase Transformations in Elasto-Plastic Polycrystals</i>. LibreCat University; 2015. doi:<a href=\"https://doi.org/10.17877/DE290R-155\">10.17877/DE290R-155</a>","bibtex":"@book{Ostwald_2015, title={Modelling and simulation of phase transformations in elasto-plastic polycrystals}, DOI={<a href=\"https://doi.org/10.17877/DE290R-155\">10.17877/DE290R-155</a>}, publisher={LibreCat University}, author={Ostwald, Richard}, year={2015} }","mla":"Ostwald, Richard. <i>Modelling and Simulation of Phase Transformations in Elasto-Plastic Polycrystals</i>. LibreCat University, 2015, doi:<a href=\"https://doi.org/10.17877/DE290R-155\">10.17877/DE290R-155</a>."},"department":[{"_id":"952"},{"_id":"321"}],"type":"dissertation","date_created":"2025-12-03T13:11:56Z","date_updated":"2025-12-03T13:13:25Z","author":[{"id":"106876","full_name":"Ostwald, Richard","last_name":"Ostwald","first_name":"Richard","orcid":"0000-0003-2147-8444"}],"year":"2015","title":"Modelling and simulation of phase transformations in elasto-plastic polycrystals","status":"public","user_id":"85414","doi":"10.17877/DE290R-155","_id":"62784","language":[{"iso":"eng"}],"publisher":"LibreCat University"},{"publication_status":"published","date_updated":"2025-12-03T13:11:24Z","intvolume":"       293","title":"An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity","year":"2015","author":[{"orcid":"0000-0003-2147-8444","last_name":"Ostwald","first_name":"Richard","full_name":"Ostwald, Richard","id":"106876"},{"first_name":"Thorsten","last_name":"Bartel","full_name":"Bartel, Thorsten"},{"full_name":"Menzel, Andreas","last_name":"Menzel","first_name":"Andreas"}],"publication_identifier":{"issn":["0045-7825"]},"doi":"10.1016/j.cma.2015.04.008","language":[{"iso":"eng"}],"publication":"Computer Methods in Applied Mechanics and Engineering","type":"journal_article","department":[{"_id":"952"},{"_id":"321"}],"date_created":"2025-12-03T13:10:35Z","status":"public","user_id":"85414","volume":293,"page":"232-265","_id":"62783","publisher":"Elsevier BV","quality_controlled":"1","citation":{"ieee":"R. Ostwald, T. Bartel, and A. Menzel, “An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity,” <i>Computer Methods in Applied Mechanics and Engineering</i>, vol. 293, pp. 232–265, 2015, doi: <a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">10.1016/j.cma.2015.04.008</a>.","apa":"Ostwald, R., Bartel, T., &#38; Menzel, A. (2015). An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity. <i>Computer Methods in Applied Mechanics and Engineering</i>, <i>293</i>, 232–265. <a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">https://doi.org/10.1016/j.cma.2015.04.008</a>","short":"R. Ostwald, T. Bartel, A. Menzel, Computer Methods in Applied Mechanics and Engineering 293 (2015) 232–265.","chicago":"Ostwald, Richard, Thorsten Bartel, and Andreas Menzel. “An Energy-Barrier-Based Computational Micro-Sphere Model for Phase-Transformations Interacting with Plasticity.” <i>Computer Methods in Applied Mechanics and Engineering</i> 293 (2015): 232–65. <a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">https://doi.org/10.1016/j.cma.2015.04.008</a>.","mla":"Ostwald, Richard, et al. “An Energy-Barrier-Based Computational Micro-Sphere Model for Phase-Transformations Interacting with Plasticity.” <i>Computer Methods in Applied Mechanics and Engineering</i>, vol. 293, Elsevier BV, 2015, pp. 232–65, doi:<a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">10.1016/j.cma.2015.04.008</a>.","bibtex":"@article{Ostwald_Bartel_Menzel_2015, title={An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity}, volume={293}, DOI={<a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">10.1016/j.cma.2015.04.008</a>}, journal={Computer Methods in Applied Mechanics and Engineering}, publisher={Elsevier BV}, author={Ostwald, Richard and Bartel, Thorsten and Menzel, Andreas}, year={2015}, pages={232–265} }","ama":"Ostwald R, Bartel T, Menzel A. An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity. <i>Computer Methods in Applied Mechanics and Engineering</i>. 2015;293:232-265. doi:<a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">10.1016/j.cma.2015.04.008</a>"}},{"citation":{"short":"J. Linnemann, J. Giorgio, K. Wagner, G. Mathieson, G.G. Wallace, D.L. Officer, Journal of Materials Chemistry A 3 (2015) 3266–3270.","chicago":"Linnemann, Julia, J. Giorgio, K. Wagner, G. Mathieson, G. G. Wallace, and D. L. Officer. “A Simple One Step Process for Enhancement of Titanium Foil Dye Sensitised Solar Cell Anodes.” <i>Journal of Materials Chemistry A</i> 3, no. 7 (2015): 3266–70. <a href=\"https://doi.org/10.1039/c4ta05407e\">https://doi.org/10.1039/c4ta05407e</a>.","apa":"Linnemann, J., Giorgio, J., Wagner, K., Mathieson, G., Wallace, G. G., &#38; Officer, D. L. (2015). A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes. <i>Journal of Materials Chemistry A</i>, <i>3</i>(7), 3266–3270. <a href=\"https://doi.org/10.1039/c4ta05407e\">https://doi.org/10.1039/c4ta05407e</a>","ieee":"J. Linnemann, J. Giorgio, K. Wagner, G. Mathieson, G. G. Wallace, and D. L. Officer, “A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes,” <i>Journal of Materials Chemistry A</i>, vol. 3, no. 7, pp. 3266–3270, 2015, doi: <a href=\"https://doi.org/10.1039/c4ta05407e\">10.1039/c4ta05407e</a>.","ama":"Linnemann J, Giorgio J, Wagner K, Mathieson G, Wallace GG, Officer DL. A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes. <i>Journal of Materials Chemistry A</i>. 2015;3(7):3266-3270. doi:<a href=\"https://doi.org/10.1039/c4ta05407e\">10.1039/c4ta05407e</a>","bibtex":"@article{Linnemann_Giorgio_Wagner_Mathieson_Wallace_Officer_2015, title={A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes}, volume={3}, DOI={<a href=\"https://doi.org/10.1039/c4ta05407e\">10.1039/c4ta05407e</a>}, number={7}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Linnemann, Julia and Giorgio, J. and Wagner, K. and Mathieson, G. and Wallace, G. G. and Officer, D. L.}, year={2015}, pages={3266–3270} }","mla":"Linnemann, Julia, et al. “A Simple One Step Process for Enhancement of Titanium Foil Dye Sensitised Solar Cell Anodes.” <i>Journal of Materials Chemistry A</i>, vol. 3, no. 7, Royal Society of Chemistry (RSC), 2015, pp. 3266–70, doi:<a href=\"https://doi.org/10.1039/c4ta05407e\">10.1039/c4ta05407e</a>."},"quality_controlled":"1","page":"3266-3270","_id":"62811","publisher":"Royal Society of Chemistry (RSC)","user_id":"116779","volume":3,"status":"public","date_created":"2025-12-03T15:55:21Z","keyword":["dye sensitized solar cells","DSSCs"],"type":"journal_article","department":[{"_id":"985"}],"publication":"Journal of Materials Chemistry A","issue":"7","abstract":[{"text":"The photo-conversion efficiency and stability of back-illuminated dye sensitised solar cells with titanium foil based photoanodes are enhanced by a simple nitric acid treatment through which the foil is passivated. This treatment changes the morphology of the titanium foil and increases its electrochemical double layer capacitance.","lang":"eng"}],"extern":"1","language":[{"iso":"eng"}],"doi":"10.1039/c4ta05407e","title":"A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes","year":"2015","author":[{"full_name":"Linnemann, Julia","first_name":"Julia","last_name":"Linnemann","orcid":"0000-0001-6883-5424","id":"116779"},{"last_name":"Giorgio","first_name":"J.","full_name":"Giorgio, J."},{"first_name":"K.","last_name":"Wagner","full_name":"Wagner, K."},{"first_name":"G.","last_name":"Mathieson","full_name":"Mathieson, G."},{"full_name":"Wallace, G. G.","first_name":"G. G.","last_name":"Wallace"},{"first_name":"D. L.","last_name":"Officer","full_name":"Officer, D. L."}],"publication_identifier":{"issn":["2050-7488","2050-7496"]},"date_updated":"2025-12-03T16:34:56Z","publication_status":"published","intvolume":"         3","article_type":"original"},{"pmid":"1","doi":"10.1088/0953-8984/27/38/385402","article_number":"385402","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:00:42Z","publication_status":"published","intvolume":"        27","article_type":"original","year":"2015","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"full_name":"Riefer, Arthur","first_name":"Arthur","last_name":"Riefer"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458"}],"publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"file":[{"date_created":"2020-08-28T14:24:23Z","description":"© 2015 IOP Publishing Ltd","creator":"schindlm","file_id":"18578","content_type":"application/pdf","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","file_name":"Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf","access_level":"closed","file_size":1793430,"relation":"main_file","date_updated":"2020-08-30T14:46:56Z"}],"date_created":"2019-05-29T08:41:18Z","abstract":[{"lang":"eng","text":"The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches from the continuum of acoustic and lower optical phonon states. This result leads to specific heat capacites in close agreement with experimental measurements in the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence on the phonon wave vectors, especially near Γ. Integrated over all phonon modes, our results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements."}],"issue":"38","publication":"Journal of Physics: Condensed Matter","ddc":["530"],"user_id":"16199","volume":27,"publisher":"IOP Publishing","_id":"10030","has_accepted_license":"1","status":"public","external_id":{"pmid":["26337951"],"isi":["000362549700004"]},"quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"file_date_updated":"2020-08-30T14:46:56Z","isi":"1","citation":{"mla":"Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>.","bibtex":"@article{Friedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title={Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>}, number={38385402}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Michael and Riefer, Arthur and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2015} }","ama":"Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>. 2015;27(38). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>","ieee":"M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, Art. no. 385402, 2015, doi: <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>.","apa":"Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(38), Article 385402. <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>","short":"M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).","chicago":"Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i> 27, no. 38 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>."}},{"citation":{"short":"S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. 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G., &#38; Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. <i>Physical Review B</i>, <i>92</i>(8). <a href=\"https://doi.org/10.1103/physrevb.92.085426\">https://doi.org/10.1103/physrevb.92.085426</a>","ieee":"F. Edler <i>et al.</i>, “Interwire coupling forIn(4×1)/Si(111) probed by surface transport,” <i>Physical Review B</i>, vol. 92, no. 8, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.92.085426\">10.1103/physrevb.92.085426</a>.","chicago":"Edler, F., I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, Wolf Gero Schmidt, and C. Tegenkamp. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” <i>Physical Review B</i> 92, no. 8 (2015). <a href=\"https://doi.org/10.1103/physrevb.92.085426\">https://doi.org/10.1103/physrevb.92.085426</a>.","ama":"Edler F, Miccoli I, Demuth S, et al. Interwire coupling forIn(4×1)/Si(111) probed by surface transport. <i>Physical Review B</i>. 2015;92(8). doi:<a href=\"https://doi.org/10.1103/physrevb.92.085426\">10.1103/physrevb.92.085426</a>","short":"F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G. Schmidt, C. Tegenkamp, Physical Review B 92 (2015).","bibtex":"@article{Edler_Miccoli_Demuth_Pfnür_Wippermann_Lücke_Schmidt_Tegenkamp_2015, title={Interwire coupling forIn(4×1)/Si(111) probed by surface transport}, volume={92}, DOI={<a href=\"https://doi.org/10.1103/physrevb.92.085426\">10.1103/physrevb.92.085426</a>}, number={8}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and Demuth, S. and Pfnür, H. and Wippermann, S. and Lücke, A. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2015} }"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"status":"public","title":"Diindenoperylene adsorption on Cu(111) studied with density-functional theory","year":"2015","author":[{"id":"26687","full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"last_name":"Rauls","first_name":"E.","full_name":"Rauls, E."},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"publication_identifier":{"issn":["0039-6028"]},"publication_status":"published","date_updated":"2025-12-05T10:19:11Z","page":"260-265","_id":"13495","language":[{"iso":"eng"}],"user_id":"16199","doi":"10.1016/j.susc.2015.03.007","publication":"Surface Science","citation":{"mla":"Aldahhak, Hazem, et al. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” <i>Surface Science</i>, 2015, pp. 260–65, doi:<a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">10.1016/j.susc.2015.03.007</a>.","apa":"Aldahhak, H., Rauls, E., &#38; Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. <i>Surface Science</i>, 260–265. <a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">https://doi.org/10.1016/j.susc.2015.03.007</a>","ieee":"H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” <i>Surface Science</i>, pp. 260–265, 2015, doi: <a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">10.1016/j.susc.2015.03.007</a>.","ama":"Aldahhak H, Rauls E, Schmidt WG. Diindenoperylene adsorption on Cu(111) studied with density-functional theory. <i>Surface Science</i>. Published online 2015:260-265. doi:<a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">10.1016/j.susc.2015.03.007</a>","short":"H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015) 260–265.","chicago":"Aldahhak, Hazem, E. Rauls, and Wolf Gero Schmidt. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” <i>Surface Science</i>, 2015, 260–65. <a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">https://doi.org/10.1016/j.susc.2015.03.007</a>.","bibtex":"@article{Aldahhak_Rauls_Schmidt_2015, title={Diindenoperylene adsorption on Cu(111) studied with density-functional theory}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">10.1016/j.susc.2015.03.007</a>}, journal={Surface Science}, author={Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}, year={2015}, pages={260–265} }"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2019-09-30T12:42:43Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"date_created":"2019-09-30T12:40:38Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Surface Science","citation":{"short":"H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2015) 278–281.","chicago":"Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” <i>Surface Science</i>, 2015, 278–81. <a href=\"https://doi.org/10.1016/j.susc.2015.01.013\">https://doi.org/10.1016/j.susc.2015.01.013</a>.","ieee":"H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” <i>Surface Science</i>, pp. 278–281, 2015, doi: <a href=\"https://doi.org/10.1016/j.susc.2015.01.013\">10.1016/j.susc.2015.01.013</a>.","apa":"Aldahhak, H., Schmidt, W. G., &#38; Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. <i>Surface Science</i>, 278–281. <a href=\"https://doi.org/10.1016/j.susc.2015.01.013\">https://doi.org/10.1016/j.susc.2015.01.013</a>","bibtex":"@article{Aldahhak_Schmidt_Rauls_2015, title={Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2015.01.013\">10.1016/j.susc.2015.01.013</a>}, journal={Surface Science}, author={Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E.}, year={2015}, pages={278–281} }","ama":"Aldahhak H, Schmidt WG, Rauls E. Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. <i>Surface Science</i>. 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J."},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X"},{"full_name":"Zahl, P.","first_name":"P.","last_name":"Zahl"},{"first_name":"D.","last_name":"Lükermann","full_name":"Lükermann, D."},{"full_name":"Jnawali, G.","last_name":"Jnawali","first_name":"G."},{"first_name":"H.","last_name":"Pfnür","full_name":"Pfnür, H."},{"last_name":"Tegenkamp","first_name":"C.","full_name":"Tegenkamp, C."},{"last_name":"Sutter","first_name":"P.","full_name":"Sutter, P."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"last_name":"Horn-von Hoegen","first_name":"M.","full_name":"Horn-von Hoegen, M."}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"title":"Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films","year":"2015","intvolume":"        91","publication_status":"published","date_updated":"2025-12-05T10:38:18Z","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.91.195441","citation":{"bibtex":"@article{Klein_Vollmers_Gerstmann_Zahl_Lükermann_Jnawali_Pfnür_Tegenkamp_Sutter_Schmidt_et al._2015, title={Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films}, volume={91}, DOI={<a href=\"https://doi.org/10.1103/physrevb.91.195441\">10.1103/physrevb.91.195441</a>}, number={19}, journal={Physical Review B}, author={Klein, C. and Vollmers, N. J. and Gerstmann, Uwe and Zahl, P. and Lükermann, D. and Jnawali, G. and Pfnür, H. and Tegenkamp, C. and Sutter, P. and Schmidt, Wolf Gero and et al.}, year={2015} }","ama":"Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. <i>Physical Review B</i>. 2015;91(19). doi:<a href=\"https://doi.org/10.1103/physrevb.91.195441\">10.1103/physrevb.91.195441</a>","mla":"Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” <i>Physical Review B</i>, vol. 91, no. 19, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.195441\">10.1103/physrevb.91.195441</a>.","short":"C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015).","chicago":"Klein, C., N. J. Vollmers, Uwe Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” <i>Physical Review B</i> 91, no. 19 (2015). <a href=\"https://doi.org/10.1103/physrevb.91.195441\">https://doi.org/10.1103/physrevb.91.195441</a>.","ieee":"C. Klein <i>et al.</i>, “Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films,” <i>Physical Review B</i>, vol. 91, no. 19, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.91.195441\">10.1103/physrevb.91.195441</a>.","apa":"Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali, G., Pfnür, H., Tegenkamp, C., Sutter, P., Schmidt, W. G., &#38; Horn-von Hoegen, M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films. <i>Physical Review B</i>, <i>91</i>(19). <a href=\"https://doi.org/10.1103/physrevb.91.195441\">https://doi.org/10.1103/physrevb.91.195441</a>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","funded_apc":"1","_id":"13502","volume":91,"user_id":"16199"},{"publication_identifier":{"issn":["0927-0256"]},"author":[{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"last_name":"Dues","first_name":"C.","full_name":"Dues, C."},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"year":"2015","title":"Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles","status":"public","intvolume":"       103","publication_status":"published","date_updated":"2025-12-05T10:37:16Z","language":[{"iso":"eng"}],"_id":"13504","page":"145-150","volume":103,"user_id":"16199","doi":"10.1016/j.commatsci.2015.03.025","citation":{"bibtex":"@article{Sanna_Dues_Schmidt_2015, title={Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles}, volume={103}, DOI={<a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>}, journal={Computational Materials Science}, author={Sanna, S. and Dues, C. and Schmidt, Wolf Gero}, year={2015}, pages={145–150} }","ama":"Sanna S, Dues C, Schmidt WG. Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. <i>Computational Materials Science</i>. 2015;103:145-150. doi:<a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>","mla":"Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” <i>Computational Materials Science</i>, vol. 103, 2015, pp. 145–50, doi:<a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>.","chicago":"Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from First-Principles.” <i>Computational Materials Science</i> 103 (2015): 145–50. <a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">https://doi.org/10.1016/j.commatsci.2015.03.025</a>.","short":"S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015) 145–150.","ieee":"S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles,” <i>Computational Materials Science</i>, vol. 103, pp. 145–150, 2015, doi: <a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">10.1016/j.commatsci.2015.03.025</a>.","apa":"Sanna, S., Dues, C., &#38; Schmidt, W. G. (2015). Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles. <i>Computational Materials Science</i>, <i>103</i>, 145–150. <a href=\"https://doi.org/10.1016/j.commatsci.2015.03.025\">https://doi.org/10.1016/j.commatsci.2015.03.025</a>"},"publication":"Computational Materials Science","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"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"date_created":"2019-09-30T13:06:04Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"type":"journal_article"}]