--- _id: '37980' author: - first_name: Hendrik full_name: Büttner, Hendrik last_name: Büttner - first_name: Christoph full_name: Grimmer, Christoph last_name: Grimmer - first_name: Johannes full_name: Steinbauer, Johannes last_name: Steinbauer - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: 0000-0001-9025-3244 citation: ama: Büttner H, Grimmer C, Steinbauer J, Werner T. Iron-Based Binary Catalytic System for the Valorization of CO₂ into Biobased Cyclic Carbonates. ACS Sustainable Chemistry & Engineering. 2016;4(9):4805-4814. doi:10.1021/acssuschemeng.6b01092 apa: Büttner, H., Grimmer, C., Steinbauer, J., & Werner, T. (2016). Iron-Based Binary Catalytic System for the Valorization of CO₂ into Biobased Cyclic Carbonates. ACS Sustainable Chemistry & Engineering, 4(9), 4805–4814. https://doi.org/10.1021/acssuschemeng.6b01092 bibtex: '@article{Büttner_Grimmer_Steinbauer_Werner_2016, title={Iron-Based Binary Catalytic System for the Valorization of CO₂ into Biobased Cyclic Carbonates}, volume={4}, DOI={10.1021/acssuschemeng.6b01092}, number={9}, journal={ACS Sustainable Chemistry & Engineering}, publisher={American Chemical Society (ACS)}, author={Büttner, Hendrik and Grimmer, Christoph and Steinbauer, Johannes and Werner, Thomas}, year={2016}, pages={4805–4814} }' chicago: 'Büttner, Hendrik, Christoph Grimmer, Johannes Steinbauer, and Thomas Werner. “Iron-Based Binary Catalytic System for the Valorization of CO₂ into Biobased Cyclic Carbonates.” ACS Sustainable Chemistry & Engineering 4, no. 9 (2016): 4805–14. https://doi.org/10.1021/acssuschemeng.6b01092.' ieee: 'H. Büttner, C. Grimmer, J. Steinbauer, and T. Werner, “Iron-Based Binary Catalytic System for the Valorization of CO₂ into Biobased Cyclic Carbonates,” ACS Sustainable Chemistry & Engineering, vol. 4, no. 9, pp. 4805–4814, 2016, doi: 10.1021/acssuschemeng.6b01092.' mla: Büttner, Hendrik, et al. “Iron-Based Binary Catalytic System for the Valorization of CO₂ into Biobased Cyclic Carbonates.” ACS Sustainable Chemistry & Engineering, vol. 4, no. 9, American Chemical Society (ACS), 2016, pp. 4805–14, doi:10.1021/acssuschemeng.6b01092. short: H. Büttner, C. Grimmer, J. Steinbauer, T. Werner, ACS Sustainable Chemistry & Engineering 4 (2016) 4805–4814. date_created: 2023-01-22T21:01:04Z date_updated: 2025-11-10T09:26:56Z department: - _id: '35' - _id: '2' - _id: '657' doi: 10.1021/acssuschemeng.6b01092 extern: '1' intvolume: ' 4' issue: '9' keyword: - T1 - T3 - CSSD language: - iso: eng page: 4805-4814 publication: ACS Sustainable Chemistry & Engineering publication_identifier: issn: - 2168-0485 - 2168-0485 publication_status: published publisher: American Chemical Society (ACS) status: public title: Iron-Based Binary Catalytic System for the Valorization of CO₂ into Biobased Cyclic Carbonates type: journal_article user_id: '89271' volume: 4 year: '2016' ... --- _id: '37986' author: - first_name: Marie-Luis full_name: Schirmer, Marie-Luis last_name: Schirmer - first_name: Sven full_name: Adomeit, Sven last_name: Adomeit - first_name: Anke full_name: Spannenberg, Anke last_name: Spannenberg - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: 0000-0001-9025-3244 citation: ama: Schirmer M-L, Adomeit S, Spannenberg A, Werner T. Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes. Chemistry - A European Journal. 2016;22(7):2458-2465. doi:10.1002/chem.201503744 apa: Schirmer, M.-L., Adomeit, S., Spannenberg, A., & Werner, T. (2016). Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes. Chemistry - A European Journal, 22(7), 2458–2465. https://doi.org/10.1002/chem.201503744 bibtex: '@article{Schirmer_Adomeit_Spannenberg_Werner_2016, title={Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes}, volume={22}, DOI={10.1002/chem.201503744}, 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} }' chicago: 'Schirmer, Marie-Luis, Sven Adomeit, Anke Spannenberg, and Thomas Werner. “Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes.” Chemistry - A European Journal 22, no. 7 (2016): 2458–65. https://doi.org/10.1002/chem.201503744.' ieee: 'M.-L. Schirmer, S. Adomeit, A. Spannenberg, and T. Werner, “Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes,” Chemistry - A European Journal, vol. 22, no. 7, pp. 2458–2465, 2016, doi: 10.1002/chem.201503744.' mla: Schirmer, Marie-Luis, et al. “Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes.” Chemistry - A European Journal, vol. 22, no. 7, Wiley, 2016, pp. 2458–65, doi:10.1002/chem.201503744. short: M.-L. Schirmer, S. Adomeit, A. Spannenberg, T. Werner, Chemistry - A European Journal 22 (2016) 2458–2465. date_created: 2023-01-22T21:04:06Z date_updated: 2025-11-10T09:23:00Z department: - _id: '35' - _id: '2' - _id: '657' doi: 10.1002/chem.201503744 extern: '1' intvolume: ' 22' issue: '7' keyword: - T2 - CSSD language: - iso: eng page: 2458-2465 publication: Chemistry - A European Journal publication_identifier: issn: - 0947-6539 publication_status: published publisher: Wiley status: public title: Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes type: journal_article user_id: '89271' volume: 22 year: '2016' ... --- _id: '37985' author: - first_name: Johannes full_name: Diebler, Johannes last_name: Diebler - first_name: Anke full_name: Spannenberg, Anke last_name: Spannenberg - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: 0000-0001-9025-3244 citation: ama: Diebler J, Spannenberg A, Werner T. Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions. ChemCatChem. 2016;8(12):2027-2030. doi:10.1002/cctc.201600242 apa: Diebler, J., Spannenberg, A., & Werner, T. (2016). Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions. ChemCatChem, 8(12), 2027–2030. https://doi.org/10.1002/cctc.201600242 bibtex: '@article{Diebler_Spannenberg_Werner_2016, title={Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions}, volume={8}, DOI={10.1002/cctc.201600242}, number={12}, journal={ChemCatChem}, publisher={Wiley}, author={Diebler, Johannes and Spannenberg, Anke and Werner, Thomas}, year={2016}, pages={2027–2030} }' chicago: 'Diebler, Johannes, Anke Spannenberg, and Thomas Werner. “Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions.” ChemCatChem 8, no. 12 (2016): 2027–30. https://doi.org/10.1002/cctc.201600242.' ieee: 'J. Diebler, A. Spannenberg, and T. Werner, “Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions,” ChemCatChem, vol. 8, no. 12, pp. 2027–2030, 2016, doi: 10.1002/cctc.201600242.' mla: Diebler, Johannes, et al. “Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions.” ChemCatChem, vol. 8, no. 12, Wiley, 2016, pp. 2027–30, doi:10.1002/cctc.201600242. short: J. Diebler, A. Spannenberg, T. Werner, ChemCatChem 8 (2016) 2027–2030. date_created: 2023-01-22T21:03:46Z date_updated: 2025-11-10T09:24:45Z department: - _id: '35' - _id: '2' - _id: '657' doi: 10.1002/cctc.201600242 extern: '1' intvolume: ' 8' issue: '12' keyword: - CSSD language: - iso: eng page: 2027-2030 publication: ChemCatChem publication_identifier: issn: - 1867-3880 publication_status: published publisher: Wiley status: public title: Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions type: journal_article user_id: '89271' volume: 8 year: '2016' ... --- _id: '37988' author: - first_name: Willi full_name: Desens, Willi last_name: Desens - first_name: Thomas full_name: Werner, Thomas id: '89271' last_name: Werner orcid: 0000-0001-9025-3244 citation: ama: Desens W, Werner T. Convergent Activation Concept for CO₂Fixation in Carbonates. Advanced Synthesis and Catalysis. 2016;358(4):622-630. doi:10.1002/adsc.201500941 apa: Desens, W., & Werner, T. (2016). Convergent Activation Concept for CO₂Fixation in Carbonates. Advanced Synthesis and Catalysis, 358(4), 622–630. https://doi.org/10.1002/adsc.201500941 bibtex: '@article{Desens_Werner_2016, title={Convergent Activation Concept for CO₂Fixation in Carbonates}, volume={358}, DOI={10.1002/adsc.201500941}, number={4}, journal={Advanced Synthesis and Catalysis}, publisher={Wiley}, author={Desens, Willi and Werner, Thomas}, year={2016}, pages={622–630} }' chicago: 'Desens, Willi, and Thomas Werner. “Convergent Activation Concept for CO₂Fixation in Carbonates.” Advanced Synthesis and Catalysis 358, no. 4 (2016): 622–30. https://doi.org/10.1002/adsc.201500941.' ieee: 'W. Desens and T. Werner, “Convergent Activation Concept for CO₂Fixation in Carbonates,” Advanced Synthesis and Catalysis, vol. 358, no. 4, pp. 622–630, 2016, doi: 10.1002/adsc.201500941.' mla: Desens, Willi, and Thomas Werner. “Convergent Activation Concept for CO₂Fixation in Carbonates.” Advanced Synthesis and Catalysis, vol. 358, no. 4, Wiley, 2016, pp. 622–30, doi:10.1002/adsc.201500941. short: W. Desens, T. Werner, Advanced Synthesis and Catalysis 358 (2016) 622–630. date_created: 2023-01-22T21:04:52Z date_updated: 2025-11-10T09:25:53Z department: - _id: '35' - _id: '2' - _id: '657' doi: 10.1002/adsc.201500941 extern: '1' intvolume: ' 358' issue: '4' keyword: - T1 - CSSD language: - iso: eng page: 622-630 publication: Advanced Synthesis and Catalysis publication_identifier: issn: - 1615-4150 publication_status: published publisher: Wiley status: public title: Convergent Activation Concept for CO₂Fixation in Carbonates type: journal_article user_id: '89271' volume: 358 year: '2016' ... --- _id: '62782' abstract: - lang: eng text: AbstractA 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 & Co. KGaA, Weinheim) author: - first_name: Richard full_name: Ostwald, Richard id: '106876' last_name: Ostwald orcid: 0000-0003-2147-8444 - first_name: Thorsten full_name: Bartel, Thorsten last_name: Bartel - first_name: Andreas full_name: Menzel, Andreas last_name: Menzel citation: ama: Ostwald R, Bartel T, Menzel A. Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations. PAMM. 2016;16(1):381-382. doi:10.1002/pamm.201610179 apa: Ostwald, R., Bartel, T., & Menzel, A. (2016). Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations. PAMM, 16(1), 381–382. https://doi.org/10.1002/pamm.201610179 bibtex: '@article{Ostwald_Bartel_Menzel_2016, title={Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations}, volume={16}, DOI={10.1002/pamm.201610179}, number={1}, journal={PAMM}, publisher={Wiley}, author={Ostwald, Richard and Bartel, Thorsten and Menzel, Andreas}, year={2016}, pages={381–382} }' chicago: 'Ostwald, Richard, Thorsten Bartel, and Andreas Menzel. “Extending a Finite Strain Hyperelastic Micro‐sphere Framework towards Phase Transformations.” PAMM 16, no. 1 (2016): 381–82. https://doi.org/10.1002/pamm.201610179.' ieee: 'R. Ostwald, T. Bartel, and A. Menzel, “Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations,” PAMM, vol. 16, no. 1, pp. 381–382, 2016, doi: 10.1002/pamm.201610179.' mla: Ostwald, Richard, et al. “Extending a Finite Strain Hyperelastic Micro‐sphere Framework towards Phase Transformations.” PAMM, vol. 16, no. 1, Wiley, 2016, pp. 381–82, doi:10.1002/pamm.201610179. short: R. Ostwald, T. Bartel, A. Menzel, PAMM 16 (2016) 381–382. date_created: 2025-12-03T13:09:18Z date_updated: 2025-12-03T13:10:01Z department: - _id: '952' - _id: '321' doi: 10.1002/pamm.201610179 intvolume: ' 16' issue: '1' language: - iso: eng page: 381-382 publication: PAMM publication_identifier: issn: - 1617-7061 - 1617-7061 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations type: journal_article user_id: '85414' volume: 16 year: '2016' ... --- _id: '62857' abstract: - lang: eng 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.' author: - first_name: M. full_name: Wenzel, M. last_name: Wenzel - first_name: Kathleen full_name: Schnaars, Kathleen id: '117735' last_name: Schnaars - first_name: N. full_name: Kelly, N. last_name: Kelly - first_name: L. full_name: Götzke, L. last_name: Götzke - first_name: S. M. full_name: Robles, S. M. last_name: Robles - first_name: K. full_name: Kretschmer, K. last_name: Kretschmer - first_name: Phuc Nguyen full_name: Le, Phuc Nguyen last_name: Le - first_name: Dang Thanh full_name: Tung, Dang Thanh last_name: Tung - first_name: Nguyen Huu full_name: Luong, Nguyen Huu last_name: Luong - first_name: Nguyen Anh full_name: Duc, Nguyen Anh last_name: Duc - first_name: Dang Van full_name: Sy, Dang Van last_name: Sy - first_name: K. full_name: Gloe, K. last_name: Gloe - first_name: J. J. full_name: Weigand, J. J. last_name: Weigand citation: ama: 'Wenzel M, Schnaars K, Kelly N, et al. Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts. In: Rare Metal Technology 2016. Springer International Publishing; 2016. doi:10.1007/978-3-319-48135-7_4' 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., & Weigand, J. J. (2016). Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts. In Rare Metal Technology 2016. Springer International Publishing. https://doi.org/10.1007/978-3-319-48135-7_4 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={10.1007/978-3-319-48135-7_4}, 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} }' 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 Rare Metal Technology 2016. Cham: Springer International Publishing, 2016. https://doi.org/10.1007/978-3-319-48135-7_4.' ieee: 'M. Wenzel et al., “Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts,” in Rare Metal Technology 2016, Cham: Springer International Publishing, 2016.' mla: Wenzel, M., et al. “Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts.” Rare Metal Technology 2016, Springer International Publishing, 2016, doi:10.1007/978-3-319-48135-7_4. 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.' date_created: 2025-12-04T12:15:35Z date_updated: 2025-12-04T12:19:23Z department: - _id: '985' doi: 10.1007/978-3-319-48135-7_4 extern: '1' language: - iso: eng place: Cham publication: Rare Metal Technology 2016 publication_identifier: isbn: - '9783319486161' - '9783319481357' publication_status: published publisher: Springer International Publishing quality_controlled: '1' status: public title: Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts type: book_chapter user_id: '117735' year: '2016' ... --- _id: '10024' abstract: - lang: eng 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. article_number: '075205' article_type: original author: - first_name: Arthur full_name: Riefer, Arthur last_name: Riefer - first_name: Michael full_name: Friedrich, Michael last_name: Friedrich - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205' apa: 'Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., & Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. Physical Review B, 93(7), Article 075205. https://doi.org/10.1103/PhysRevB.93.075205' 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={10.1103/PhysRevB.93.075205}, 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} }' 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.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.' 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,” Physical Review B, vol. 93, no. 7, Art. no. 075205, 2016, doi: 10.1103/PhysRevB.93.075205.' mla: 'Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.' short: A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016). date_created: 2019-05-29T07:50:59Z date_updated: 2025-12-05T09:59:57Z ddc: - '530' department: - _id: '295' - _id: '296' - _id: '230' - _id: '429' - _id: '790' - _id: '15' - _id: '35' - _id: '27' doi: 10.1103/PhysRevB.93.075205 external_id: isi: - '000370794800004' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2020-08-27T20:36:43Z date_updated: 2020-08-30T14:39:23Z description: © 2016 American Physical Society file_id: '18469' file_name: PhysRevB.93.075205.pdf file_size: 1314637 relation: main_file title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects' file_date_updated: 2020-08-30T14:39:23Z has_accepted_license: '1' intvolume: ' 93' isi: '1' issue: '7' language: - iso: eng oa: '1' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _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 publication: Physical Review B publication_identifier: eissn: - 2469-9969 issn: - 2469-9950 publication_status: published publisher: American Physical Society quality_controlled: '1' status: public title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects' type: journal_article user_id: '16199' volume: 93 year: '2016' ... --- _id: '10025' 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. article_type: original author: - first_name: Michael full_name: Friedrich, Michael last_name: Friedrich - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Simone full_name: Sanna, Simone last_name: Sanna citation: ama: Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B. 2016;253(4):683-689. doi:10.1002/pssb.201552576 apa: Friedrich, M., Schindlmayr, A., Schmidt, W. G., & Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. Physica Status Solidi B, 253(4), 683–689. https://doi.org/10.1002/pssb.201552576 bibtex: '@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}, volume={253}, DOI={10.1002/pssb.201552576}, 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} }' chicago: 'Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.' ieee: 'M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” Physica Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016, doi: 10.1002/pssb.201552576.' mla: Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” Physica Status Solidi B, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576. short: M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689. date_created: 2019-05-29T07:52:52Z date_updated: 2025-12-05T09:58:55Z ddc: - '530' department: - _id: '295' - _id: '296' - _id: '230' - _id: '429' - _id: '15' - _id: '35' - _id: '27' doi: 10.1002/pssb.201552576 external_id: isi: - '000374142500015' file: - access_level: closed content_type: application/pdf creator: schindlm date_created: 2020-08-28T14:22:11Z date_updated: 2020-08-30T14:41:39Z description: © 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim file_id: '18577' file_name: pssb.201552576.pdf file_size: 402594 relation: main_file title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles file_date_updated: 2020-08-30T14:41:39Z has_accepted_license: '1' intvolume: ' 253' isi: '1' issue: '4' language: - iso: eng page: 683-689 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _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 publication: Physica Status Solidi B publication_identifier: eissn: - 1521-3951 issn: - 0370-1972 publication_status: published publisher: Wiley-VCH quality_controlled: '1' status: public title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles type: journal_article user_id: '16199' volume: 253 year: '2016' ... --- _id: '13492' article_number: '025704' author: - first_name: Stefano full_name: Tebi, Stefano last_name: Tebi - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: Giulia full_name: Serrano, Giulia last_name: Serrano - first_name: Wolfgang full_name: Schöfberger, Wolfgang last_name: Schöfberger - first_name: Eva full_name: Rauls, Eva last_name: Rauls - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Reinhold full_name: Koch, Reinhold last_name: Koch - first_name: Stefan full_name: Müllegger, Stefan last_name: Müllegger citation: ama: Tebi S, Aldahhak H, Serrano G, et al. Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology. 2016;27. doi:10.1088/0957-4484/27/2/025704 apa: Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G., Koch, R., & Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). Nanotechnology, 27, Article 025704. https://doi.org/10.1088/0957-4484/27/2/025704 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={10.1088/0957-4484/27/2/025704}, 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} }' 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).” Nanotechnology 27 (2016). https://doi.org/10.1088/0957-4484/27/2/025704. ieee: 'S. Tebi et al., “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” Nanotechnology, vol. 27, Art. no. 025704, 2016, doi: 10.1088/0957-4484/27/2/025704.' mla: Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” Nanotechnology, vol. 27, 025704, 2016, doi:10.1088/0957-4484/27/2/025704. short: S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology 27 (2016). date_created: 2019-09-30T12:29:16Z date_updated: 2025-12-05T10:20:57Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1088/0957-4484/27/2/025704 funded_apc: '1' intvolume: ' 27' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Nanotechnology publication_identifier: issn: - 0957-4484 - 1361-6528 publication_status: published status: public title: Manipulation resolves non-trivial structure of corrole monolayer on Ag(111) type: journal_article user_id: '16199' volume: 27 year: '2016' ... --- _id: '13491' author: - first_name: Wolfgang full_name: Schöfberger, Wolfgang last_name: Schöfberger - first_name: Felix full_name: Faschinger, Felix last_name: Faschinger - first_name: Samir full_name: Chattopadhyay, Samir last_name: Chattopadhyay - first_name: Snehadri full_name: Bhakta, Snehadri last_name: Bhakta - first_name: Biswajit full_name: Mondal, Biswajit last_name: Mondal - first_name: Johannes A. A. W. full_name: Elemans, Johannes A. A. W. last_name: Elemans - first_name: Stefan full_name: Müllegger, Stefan last_name: Müllegger - first_name: Stefano full_name: Tebi, Stefano last_name: Tebi - first_name: Reinhold full_name: Koch, Reinhold last_name: Koch - first_name: Florian full_name: Klappenberger, Florian last_name: Klappenberger - first_name: Mateusz full_name: Paszkiewicz, Mateusz last_name: Paszkiewicz - first_name: Johannes V. full_name: Barth, Johannes V. last_name: Barth - first_name: Eva full_name: Rauls, Eva last_name: Rauls - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Abhishek full_name: Dey, Abhishek last_name: Dey citation: ama: Schöfberger W, Faschinger F, Chattopadhyay S, et al. A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition. Published online 2016:2350-2355. doi:10.1002/anie.201508404 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., & Dey, A. (2016). A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water. Angewandte Chemie International Edition, 2350–2355. https://doi.org/10.1002/anie.201508404 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={10.1002/anie.201508404}, 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} }' 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.” Angewandte Chemie International Edition, 2016, 2350–55. https://doi.org/10.1002/anie.201508404. ieee: 'W. Schöfberger et al., “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water,” Angewandte Chemie International Edition, pp. 2350–2355, 2016, doi: 10.1002/anie.201508404.' mla: Schöfberger, Wolfgang, et al. “A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water.” Angewandte Chemie International Edition, 2016, pp. 2350–55, doi:10.1002/anie.201508404. 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. date_created: 2019-09-30T12:27:10Z date_updated: 2025-12-05T10:21:25Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' doi: 10.1002/anie.201508404 language: - iso: eng page: 2350-2355 publication: Angewandte Chemie International Edition publication_identifier: issn: - 1433-7851 publication_status: published status: public title: A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water type: journal_article user_id: '16199' year: '2016' ... --- _id: '13476' author: - first_name: Nora Jenny full_name: Vollmers, Nora Jenny last_name: Vollmers - first_name: Patrick full_name: Müller, Patrick last_name: Müller - first_name: Alexander full_name: Hoffmann, Alexander last_name: Hoffmann - first_name: Sonja full_name: Herres-Pawlis, Sonja last_name: Herres-Pawlis - first_name: Martin full_name: Rohrmüller, Martin last_name: Rohrmüller - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: 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. Inorganic Chemistry. 2016;55:11694-11706. doi:10.1021/acs.inorgchem.6b01704' apa: 'Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G., Gerstmann, U., & Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. Inorganic Chemistry, 55, 11694–11706. https://doi.org/10.1021/acs.inorgchem.6b01704' 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={10.1021/acs.inorgchem.6b01704}, 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} }' 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.” Inorganic Chemistry 55 (2016): 11694–706. https://doi.org/10.1021/acs.inorgchem.6b01704.' ieee: 'N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016, doi: 10.1021/acs.inorgchem.6b01704.' mla: 'Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.' 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. date_created: 2019-09-30T11:31:03Z date_updated: 2025-12-05T10:26:19Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '2' - _id: '306' - _id: '230' - _id: '27' doi: 10.1021/acs.inorgchem.6b01704 intvolume: ' 55' language: - iso: eng page: 11694-11706 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Inorganic Chemistry publication_identifier: issn: - 0020-1669 - 1520-510X publication_status: published status: public title: 'Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State' type: journal_article user_id: '16199' volume: 55 year: '2016' ... --- _id: '13477' author: - first_name: Matthias full_name: Witte, Matthias last_name: Witte - first_name: Benjamin full_name: Grimm-Lebsanft, Benjamin last_name: Grimm-Lebsanft - first_name: Arne full_name: Goos, Arne last_name: Goos - first_name: Stephan full_name: Binder, Stephan last_name: Binder - first_name: Michael full_name: Rübhausen, Michael last_name: Rübhausen - first_name: Martin full_name: Bernard, Martin last_name: Bernard - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Serge full_name: Gorelsky, Serge last_name: Gorelsky - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Sonja full_name: Herres-Pawlis, Sonja last_name: Herres-Pawlis citation: ama: Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192. doi:10.1002/jcc.24439 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., & Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37(23–24), 2181–2192. https://doi.org/10.1002/jcc.24439 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={10.1002/jcc.24439}, 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} }' 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.” Journal of Computational Chemistry 37, no. 23–24 (2016): 2181–92. https://doi.org/10.1002/jcc.24439.' ieee: 'M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: 10.1002/jcc.24439.' mla: Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:10.1002/jcc.24439. 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. date_created: 2019-09-30T11:34:50Z date_updated: 2025-12-05T10:25:31Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '2' - _id: '305' - _id: '230' - _id: '27' doi: 10.1002/jcc.24439 intvolume: ' 37' issue: 23-24 language: - iso: eng page: 2181-2192 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2 type: journal_article user_id: '16199' volume: 37 year: '2016' ... --- _id: '13479' author: - first_name: Andreas full_name: Lücke, Andreas last_name: Lücke - first_name: Frank full_name: Ortmann, Frank last_name: Ortmann - first_name: Michel full_name: Panhans, Michel last_name: Panhans - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Eva full_name: Rauls, Eva last_name: Rauls - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 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. The Journal of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598 apa: Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., & Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal of Physical Chemistry B, 120, 5572–5580. https://doi.org/10.1021/acs.jpcb.6b03598 bibtex: '@article{Lücke_Ortmann_Panhans_Sanna_Rauls_Gerstmann_Schmidt_2016, title={Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles}, volume={120}, DOI={10.1021/acs.jpcb.6b03598}, journal={The Journal of Physical Chemistry B}, author={Lücke, Andreas and Ortmann, Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2016}, pages={5572–5580} }' 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.” The Journal of Physical Chemistry B 120 (2016): 5572–80. https://doi.org/10.1021/acs.jpcb.6b03598.' ieee: 'A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles,” The Journal of Physical Chemistry B, vol. 120, pp. 5572–5580, 2016, doi: 10.1021/acs.jpcb.6b03598.' mla: Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598. short: A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580. date_created: 2019-09-30T11:42:37Z date_updated: 2025-12-05T10:24:31Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '790' - _id: '27' doi: 10.1021/acs.jpcb.6b03598 intvolume: ' 120' language: - iso: eng page: 5572-5580 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Physical Chemistry B publication_identifier: issn: - 1520-6106 - 1520-5207 publication_status: published status: public title: Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles type: journal_article user_id: '16199' volume: 120 year: '2016' ... --- _id: '13480' author: - first_name: A. full_name: Paulheim, A. last_name: Paulheim - first_name: C. full_name: Marquardt, C. last_name: Marquardt - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: E. full_name: Rauls, E. last_name: Rauls - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: M. full_name: Sokolowski, M. last_name: Sokolowski citation: ama: Paulheim A, Marquardt C, Aldahhak H, Rauls E, Schmidt WG, Sokolowski M. Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. The Journal of Physical Chemistry C. 2016;10:11926-11937. doi:10.1021/acs.jpcc.6b01956 apa: Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. G., & Sokolowski, M. (2016). Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces. The Journal of Physical Chemistry C, 10, 11926–11937. https://doi.org/10.1021/acs.jpcc.6b01956 bibtex: '@article{Paulheim_Marquardt_Aldahhak_Rauls_Schmidt_Sokolowski_2016, title={Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces}, volume={10}, DOI={10.1021/acs.jpcc.6b01956}, journal={The Journal of Physical Chemistry C}, author={Paulheim, A. and Marquardt, C. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero and Sokolowski, M.}, year={2016}, pages={11926–11937} }' chicago: 'Paulheim, A., C. Marquardt, Hazem Aldahhak, E. Rauls, Wolf Gero Schmidt, and M. Sokolowski. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.” The Journal of Physical Chemistry C 10 (2016): 11926–37. https://doi.org/10.1021/acs.jpcc.6b01956.' ieee: 'A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W. G. Schmidt, and M. Sokolowski, “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces,” The Journal of Physical Chemistry C, vol. 10, pp. 11926–11937, 2016, doi: 10.1021/acs.jpcc.6b01956.' mla: Paulheim, A., et al. “Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces.” The Journal of Physical Chemistry C, vol. 10, 2016, pp. 11926–37, doi:10.1021/acs.jpcc.6b01956. short: A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C 10 (2016) 11926–11937. date_created: 2019-09-30T11:48:22Z date_updated: 2025-12-05T10:24:01Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1021/acs.jpcc.6b01956 intvolume: ' 10' language: - iso: eng page: 11926-11937 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published status: public title: Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces type: journal_article user_id: '16199' volume: 10 year: '2016' ... --- _id: '13485' author: - first_name: S. full_name: Sanna, S. last_name: Sanna - first_name: C. full_name: Dues, C. last_name: Dues - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: F. full_name: Timmer, F. last_name: Timmer - 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. full_name: Dähne, M. last_name: Dähne citation: ama: Sanna S, Dues C, Schmidt WG, et al. Rare-earth silicide thin films on the Si(111) surface. Physical Review B. 2016;93(19). doi:10.1103/physrevb.93.195407 apa: Sanna, S., Dues, C., Schmidt, W. G., Timmer, F., Wollschläger, J., Franz, M., Appelfeller, S., & Dähne, M. (2016). Rare-earth silicide thin films on the Si(111) surface. Physical Review B, 93(19). https://doi.org/10.1103/physrevb.93.195407 bibtex: '@article{Sanna_Dues_Schmidt_Timmer_Wollschläger_Franz_Appelfeller_Dähne_2016, title={Rare-earth silicide thin films on the Si(111) surface}, volume={93}, DOI={10.1103/physrevb.93.195407}, number={19}, journal={Physical Review B}, author={Sanna, S. and Dues, C. and Schmidt, Wolf Gero and Timmer, F. and Wollschläger, J. and Franz, M. and Appelfeller, S. and Dähne, M.}, year={2016} }' chicago: Sanna, S., C. Dues, Wolf Gero Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, and M. Dähne. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” Physical Review B 93, no. 19 (2016). https://doi.org/10.1103/physrevb.93.195407. ieee: 'S. Sanna et al., “Rare-earth silicide thin films on the Si(111) surface,” Physical Review B, vol. 93, no. 19, 2016, doi: 10.1103/physrevb.93.195407.' mla: Sanna, S., et al. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” Physical Review B, vol. 93, no. 19, 2016, doi:10.1103/physrevb.93.195407. short: S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, M. Dähne, Physical Review B 93 (2016). date_created: 2019-09-30T12:10:50Z date_updated: 2025-12-05T10:23:07Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1103/physrevb.93.195407 funded_apc: '1' intvolume: ' 93' issue: '19' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Rare-earth silicide thin films on the Si(111) surface type: journal_article user_id: '16199' volume: 93 year: '2016' ... --- _id: '13487' author: - first_name: M. full_name: Witte, M. last_name: Witte - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: G. full_name: Henkel, G. last_name: Henkel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37:1005-1018. doi:10.1002/jcc.24289 apa: Witte, M., Gerstmann, U., Neuba, A., Henkel, G., & Schmidt, W. G. (2016). Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational Chemistry, 37, 1005–1018. https://doi.org/10.1002/jcc.24289 bibtex: '@article{Witte_Gerstmann_Neuba_Henkel_Schmidt_2016, title={Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}, volume={37}, DOI={10.1002/jcc.24289}, journal={Journal of Computational Chemistry}, author={Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero}, year={2016}, pages={1005–1018} }' chicago: 'Witte, M., Uwe Gerstmann, Adam Neuba, G. Henkel, and Wolf Gero Schmidt. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry 37 (2016): 1005–18. https://doi.org/10.1002/jcc.24289.' ieee: 'M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.' mla: Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37, 2016, pp. 1005–18, doi:10.1002/jcc.24289. short: M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational Chemistry 37 (2016) 1005–1018. date_created: 2019-09-30T12:17:57Z date_updated: 2025-12-05T10:22:42Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '2' - _id: '305' - _id: '27' - _id: '230' doi: 10.1002/jcc.24289 intvolume: ' 37' language: - iso: eng page: 1005-1018 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2 type: journal_article user_id: '16199' volume: 37 year: '2016' ... --- _id: '13481' author: - first_name: Eric full_name: Jeckelmann, Eric last_name: Jeckelmann - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Eugen full_name: Speiser, Eugen last_name: Speiser - first_name: Norbert full_name: Esser, Norbert last_name: Esser citation: ama: Jeckelmann E, Sanna S, Schmidt WG, Speiser E, Esser N. Grand canonical Peierls transition in In/Si(111). Physical Review B. 2016;93(24). doi:10.1103/physrevb.93.241407 apa: Jeckelmann, E., Sanna, S., Schmidt, W. G., Speiser, E., & Esser, N. (2016). Grand canonical Peierls transition in In/Si(111). Physical Review B, 93(24). https://doi.org/10.1103/physrevb.93.241407 bibtex: '@article{Jeckelmann_Sanna_Schmidt_Speiser_Esser_2016, title={Grand canonical Peierls transition in In/Si(111)}, volume={93}, DOI={10.1103/physrevb.93.241407}, number={24}, journal={Physical Review B}, author={Jeckelmann, Eric and Sanna, Simone and Schmidt, Wolf Gero and Speiser, Eugen and Esser, Norbert}, year={2016} }' chicago: Jeckelmann, Eric, Simone Sanna, Wolf Gero Schmidt, Eugen Speiser, and Norbert Esser. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review B 93, no. 24 (2016). https://doi.org/10.1103/physrevb.93.241407. ieee: 'E. Jeckelmann, S. Sanna, W. G. Schmidt, E. Speiser, and N. Esser, “Grand canonical Peierls transition in In/Si(111),” Physical Review B, vol. 93, no. 24, 2016, doi: 10.1103/physrevb.93.241407.' mla: Jeckelmann, Eric, et al. “Grand Canonical Peierls Transition in In/Si(111).” Physical Review B, vol. 93, no. 24, 2016, doi:10.1103/physrevb.93.241407. short: E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review B 93 (2016). date_created: 2019-09-30T11:51:43Z date_updated: 2025-12-05T10:23:31Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1103/physrevb.93.241407 funded_apc: '1' intvolume: ' 93' issue: '24' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Grand canonical Peierls transition in In/Si(111) type: journal_article user_id: '16199' volume: 93 year: '2016' ... --- _id: '13478' author: - first_name: E. full_name: Speiser, E. last_name: Speiser - first_name: N. full_name: Esser, N. last_name: Esser - first_name: S. full_name: Wippermann, S. last_name: Wippermann - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Speiser E, Esser N, Wippermann S, Schmidt WG. Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B. 2016;94(7). doi:10.1103/physrevb.94.075417 apa: Speiser, E., Esser, N., Wippermann, S., & Schmidt, W. G. (2016). Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. Physical Review B, 94(7). https://doi.org/10.1103/physrevb.94.075417 bibtex: '@article{Speiser_Esser_Wippermann_Schmidt_2016, title={Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires}, volume={94}, DOI={10.1103/physrevb.94.075417}, number={7}, journal={Physical Review B}, author={Speiser, E. and Esser, N. and Wippermann, S. and Schmidt, Wolf Gero}, year={2016} }' chicago: Speiser, E., N. Esser, S. Wippermann, and Wolf Gero Schmidt. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” Physical Review B 94, no. 7 (2016). https://doi.org/10.1103/physrevb.94.075417. ieee: 'E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” Physical Review B, vol. 94, no. 7, 2016, doi: 10.1103/physrevb.94.075417.' mla: Speiser, E., et al. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” Physical Review B, vol. 94, no. 7, 2016, doi:10.1103/physrevb.94.075417. short: E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016). date_created: 2019-09-30T11:36:41Z date_updated: 2025-12-05T10:24:54Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1103/physrevb.94.075417 intvolume: ' 94' issue: '7' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires type: journal_article user_id: '16199' volume: 94 year: '2016' ... --- _id: '13488' author: - first_name: I. full_name: Miccoli, I. last_name: Miccoli - first_name: F. full_name: Edler, F. last_name: Edler - first_name: H. full_name: Pfnür, H. last_name: Pfnür - first_name: S. full_name: Appelfeller, S. last_name: Appelfeller - first_name: M. full_name: Dähne, M. last_name: Dähne - first_name: K. full_name: Holtgrewe, K. last_name: Holtgrewe - first_name: S. full_name: Sanna, S. last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: C. full_name: Tegenkamp, C. last_name: Tegenkamp citation: ama: Miccoli I, Edler F, Pfnür H, et al. Atomic size effects studied by transport in single silicide nanowires. Physical Review B. Published online 2016. doi:10.1103/physrevb.93.125412 apa: Miccoli, I., Edler, F., Pfnür, H., Appelfeller, S., Dähne, M., Holtgrewe, K., Sanna, S., Schmidt, W. G., & Tegenkamp, C. (2016). Atomic size effects studied by transport in single silicide nanowires. Physical Review B. https://doi.org/10.1103/physrevb.93.125412 bibtex: '@article{Miccoli_Edler_Pfnür_Appelfeller_Dähne_Holtgrewe_Sanna_Schmidt_Tegenkamp_2016, title={Atomic size effects studied by transport in single silicide nanowires}, DOI={10.1103/physrevb.93.125412}, journal={Physical Review B}, author={Miccoli, I. and Edler, F. and Pfnür, H. and Appelfeller, S. and Dähne, M. and Holtgrewe, K. and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2016} }' chicago: Miccoli, I., F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.125412. ieee: 'I. Miccoli et al., “Atomic size effects studied by transport in single silicide nanowires,” Physical Review B, 2016, doi: 10.1103/physrevb.93.125412.' mla: Miccoli, I., et al. “Atomic Size Effects Studied by Transport in Single Silicide Nanowires.” Physical Review B, 2016, doi:10.1103/physrevb.93.125412. short: I. Miccoli, F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B (2016). date_created: 2019-09-30T12:19:46Z date_updated: 2025-12-05T10:21:51Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1103/physrevb.93.125412 language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Atomic size effects studied by transport in single silicide nanowires type: journal_article user_id: '16199' year: '2016' ... --- _id: '13458' author: - first_name: M. full_name: Liebhaber, M. last_name: Liebhaber - first_name: B. full_name: Halbig, B. last_name: Halbig - first_name: U. full_name: Bass, U. last_name: Bass - first_name: J. full_name: Geurts, J. last_name: Geurts - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: S. full_name: Sanna, S. last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: E. full_name: Speiser, E. last_name: Speiser - first_name: J. full_name: Räthel, J. last_name: Räthel - first_name: S. full_name: Chandola, S. last_name: Chandola - first_name: N. full_name: Esser, N. last_name: Esser citation: ama: Liebhaber M, Halbig B, Bass U, et al. Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B. 2016;94(23). doi:10.1103/physrevb.94.235304 apa: Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S., Schmidt, W. G., Speiser, E., Räthel, J., Chandola, S., & Esser, N. (2016). Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B, 94(23). https://doi.org/10.1103/physrevb.94.235304 bibtex: '@article{Liebhaber_Halbig_Bass_Geurts_Neufeld_Sanna_Schmidt_Speiser_Räthel_Chandola_et al._2016, title={Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations}, volume={94}, DOI={10.1103/physrevb.94.235304}, number={23}, journal={Physical Review B}, author={Liebhaber, M. and Halbig, B. and Bass, U. and Geurts, J. and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Speiser, E. and Räthel, J. and Chandola, S. and et al.}, year={2016} }' chicago: Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B 94, no. 23 (2016). https://doi.org/10.1103/physrevb.94.235304. ieee: 'M. Liebhaber et al., “Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations,” Physical Review B, vol. 94, no. 23, 2016, doi: 10.1103/physrevb.94.235304.' mla: Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B, vol. 94, no. 23, 2016, doi:10.1103/physrevb.94.235304. short: M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016). date_created: 2019-09-30T08:22:04Z date_updated: 2025-12-05T10:28:47Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' - _id: '27' doi: 10.1103/physrevb.94.235304 intvolume: ' 94' issue: '23' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations type: journal_article user_id: '16199' volume: 94 year: '2016' ...