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Pirug, Dirk Reuter, and H.P. Bonzel. “UHV Adsorption Studies of K/H2O on Pt(111) and O/CH3COOH on Cu(110): Orientation and Intermediates.” <i>Surface Science</i>, 2003, 186–96. <a href=\"https://doi.org/10.1016/0039-6028(95)00457-2\">https://doi.org/10.1016/0039-6028(95)00457-2</a>.","ieee":"P. Baumann, G. Pirug, D. Reuter, and H. P. Bonzel, “UHV adsorption studies of K/H2O on Pt(111) and O/CH3COOH on Cu(110): orientation and intermediates,” <i>Surface Science</i>, pp. 186–196, 2003.","ama":"Baumann P, Pirug G, Reuter D, Bonzel HP. UHV adsorption studies of K/H2O on Pt(111) and O/CH3COOH on Cu(110): orientation and intermediates. <i>Surface Science</i>. 2003:186-196. doi:<a href=\"https://doi.org/10.1016/0039-6028(95)00457-2\">10.1016/0039-6028(95)00457-2</a>","apa":"Baumann, P., Pirug, G., Reuter, D., &#38; Bonzel, H. P. (2003). UHV adsorption studies of K/H2O on Pt(111) and O/CH3COOH on Cu(110): orientation and intermediates. <i>Surface Science</i>, 186–196. <a href=\"https://doi.org/10.1016/0039-6028(95)00457-2\">https://doi.org/10.1016/0039-6028(95)00457-2</a>","short":"P. Baumann, G. Pirug, D. Reuter, H.P. Bonzel, Surface Science (2003) 186–196.","mla":"Baumann, P., et al. “UHV Adsorption Studies of K/H2O on Pt(111) and O/CH3COOH on Cu(110): Orientation and Intermediates.” <i>Surface Science</i>, 2003, pp. 186–96, doi:<a href=\"https://doi.org/10.1016/0039-6028(95)00457-2\">10.1016/0039-6028(95)00457-2</a>.","bibtex":"@article{Baumann_Pirug_Reuter_Bonzel_2003, title={UHV adsorption studies of K/H2O on Pt(111) and O/CH3COOH on Cu(110): orientation and intermediates}, DOI={<a href=\"https://doi.org/10.1016/0039-6028(95)00457-2\">10.1016/0039-6028(95)00457-2</a>}, journal={Surface Science}, author={Baumann, P. and Pirug, G. and Reuter, Dirk and Bonzel, H.P.}, year={2003}, pages={186–196} }"},"user_id":"42514","publication_status":"published","doi":"10.1016/0039-6028(95)00457-2","title":"UHV adsorption studies of K/H2O on Pt(111) and O/CH3COOH on Cu(110): orientation and intermediates","author":[{"last_name":"Baumann","full_name":"Baumann, P.","first_name":"P."},{"first_name":"G.","full_name":"Pirug, G.","last_name":"Pirug"},{"first_name":"Dirk","full_name":"Reuter, Dirk","last_name":"Reuter","id":"37763"},{"last_name":"Bonzel","full_name":"Bonzel, H.P.","first_name":"H.P."}],"date_updated":"2022-01-06T07:04:00Z","page":"186-196","_id":"8790","type":"journal_article","publication_identifier":{"issn":["0039-6028"]},"year":"2003","language":[{"iso":"eng"}],"status":"public","publication":"Surface Science","date_created":"2019-04-01T08:45:14Z"},{"date_updated":"2025-12-16T07:21:20Z","_id":"13734","page":"085307","volume":67,"publication_identifier":{"issn":["0163-1829","1095-3795"]},"type":"journal_article","year":"2003","language":[{"iso":"eng"}],"status":"public","publication":"Physical Review B","date_created":"2019-10-09T13:11:33Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"citation":{"chicago":"Schmidt, Wolf Gero, S. Glutsch, P. H. Hahn, and F. Bechstedt. “EfficientO(N2)Method to Solve the Bethe-Salpeter Equation.” <i>Physical Review B</i> 67 (2003): 085307. <a href=\"https://doi.org/10.1103/physrevb.67.085307\">https://doi.org/10.1103/physrevb.67.085307</a>.","ieee":"W. G. Schmidt, S. Glutsch, P. H. Hahn, and F. Bechstedt, “EfficientO(N2)method to solve the Bethe-Salpeter equation,” <i>Physical Review B</i>, vol. 67, p. 085307, 2003, doi: <a href=\"https://doi.org/10.1103/physrevb.67.085307\">10.1103/physrevb.67.085307</a>.","ama":"Schmidt WG, Glutsch S, Hahn PH, Bechstedt F. EfficientO(N2)method to solve the Bethe-Salpeter equation. <i>Physical Review B</i>. 2003;67:085307. doi:<a href=\"https://doi.org/10.1103/physrevb.67.085307\">10.1103/physrevb.67.085307</a>","apa":"Schmidt, W. G., Glutsch, S., Hahn, P. H., &#38; Bechstedt, F. (2003). EfficientO(N2)method to solve the Bethe-Salpeter equation. <i>Physical Review B</i>, <i>67</i>, 085307. <a href=\"https://doi.org/10.1103/physrevb.67.085307\">https://doi.org/10.1103/physrevb.67.085307</a>","short":"W.G. Schmidt, S. Glutsch, P.H. Hahn, F. Bechstedt, Physical Review B 67 (2003) 085307.","mla":"Schmidt, Wolf Gero, et al. “EfficientO(N2)Method to Solve the Bethe-Salpeter Equation.” <i>Physical Review B</i>, vol. 67, 2003, p. 085307, doi:<a href=\"https://doi.org/10.1103/physrevb.67.085307\">10.1103/physrevb.67.085307</a>.","bibtex":"@article{Schmidt_Glutsch_Hahn_Bechstedt_2003, title={EfficientO(N2)method to solve the Bethe-Salpeter equation}, volume={67}, DOI={<a href=\"https://doi.org/10.1103/physrevb.67.085307\">10.1103/physrevb.67.085307</a>}, journal={Physical Review B}, author={Schmidt, Wolf Gero and Glutsch, S. and Hahn, P. H. and Bechstedt, F.}, year={2003}, pages={085307} }"},"user_id":"16199","publication_status":"published","intvolume":"        67","doi":"10.1103/physrevb.67.085307","title":"EfficientO(N2)method to solve the Bethe-Salpeter equation","author":[{"orcid":"0000-0002-2717-5076","id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"first_name":"S.","full_name":"Glutsch, S.","last_name":"Glutsch"},{"full_name":"Hahn, P. H.","first_name":"P. H.","last_name":"Hahn"},{"last_name":"Bechstedt","first_name":"F.","full_name":"Bechstedt, F."}]},{"citation":{"mla":"Seino, K., et al. “Chemisorption of Pyrrole and Polypyrrole on Si(001).” <i>Physical Review B</i>, vol. 66, 2003, p. 235323, doi:<a href=\"https://doi.org/10.1103/physrevb.66.235323\">10.1103/physrevb.66.235323</a>.","bibtex":"@article{Seino_Schmidt_Furthmüller_Bechstedt_2003, title={Chemisorption of pyrrole and polypyrrole on Si(001)}, volume={66}, DOI={<a href=\"https://doi.org/10.1103/physrevb.66.235323\">10.1103/physrevb.66.235323</a>}, journal={Physical Review B}, author={Seino, K. and Schmidt, Wolf Gero and Furthmüller, J. and Bechstedt, F.}, year={2003}, pages={235323} }","short":"K. Seino, W.G. Schmidt, J. Furthmüller, F. Bechstedt, Physical Review B 66 (2003) 235323.","apa":"Seino, K., Schmidt, W. G., Furthmüller, J., &#38; Bechstedt, F. (2003). Chemisorption of pyrrole and polypyrrole on Si(001). <i>Physical Review B</i>, <i>66</i>, 235323. <a href=\"https://doi.org/10.1103/physrevb.66.235323\">https://doi.org/10.1103/physrevb.66.235323</a>","ama":"Seino K, Schmidt WG, Furthmüller J, Bechstedt F. Chemisorption of pyrrole and polypyrrole on Si(001). <i>Physical Review B</i>. 2003;66:235323. doi:<a href=\"https://doi.org/10.1103/physrevb.66.235323\">10.1103/physrevb.66.235323</a>","chicago":"Seino, K., Wolf Gero Schmidt, J. Furthmüller, and F. Bechstedt. “Chemisorption of Pyrrole and Polypyrrole on Si(001).” <i>Physical Review B</i> 66 (2003): 235323. <a href=\"https://doi.org/10.1103/physrevb.66.235323\">https://doi.org/10.1103/physrevb.66.235323</a>.","ieee":"K. Seino, W. G. Schmidt, J. Furthmüller, and F. Bechstedt, “Chemisorption of pyrrole and polypyrrole on Si(001),” <i>Physical Review B</i>, vol. 66, p. 235323, 2003, doi: <a href=\"https://doi.org/10.1103/physrevb.66.235323\">10.1103/physrevb.66.235323</a>."},"user_id":"16199","publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"title":"Chemisorption of pyrrole and polypyrrole on Si(001)","author":[{"full_name":"Seino, K.","first_name":"K.","last_name":"Seino"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468","orcid":"0000-0002-2717-5076"},{"first_name":"J.","full_name":"Furthmüller, J.","last_name":"Furthmüller"},{"full_name":"Bechstedt, F.","first_name":"F.","last_name":"Bechstedt"}],"doi":"10.1103/physrevb.66.235323","intvolume":"        66","page":"235323","_id":"13735","volume":66,"date_updated":"2025-12-16T07:21:01Z","publication":"Physical Review B","date_created":"2019-10-09T13:12:44Z","year":"2003","publication_identifier":{"issn":["0163-1829","1095-3795"]},"type":"journal_article","language":[{"iso":"eng"}],"status":"public"},{"page":"221-226","volume":10,"issue":"2-3","publication":"Surface Review and Letters","type":"journal_article","user_id":"16199","title":"Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles","doi":"10.1142/s0218625x03004901","abstract":[{"lang":"eng","text":"<jats:p> The functionalization of the Si(001) surface by pyrrole and polypyrrole is investigated by means of first-principles pseudopotential calculations. We find dissociative reactions, leading to the partial fragmentation of the molecule, to be energetically most favored for pyrrole adsorption. The lowest-energy configuration for monolayer coverage is characterized by pyrrole rings bonded to the surface via Si–N linkage. In coexistence with adsorption geometries where both N and C are bonded to the surface, this structure accounts very well for the available experimental data. Chemisorption of pyrrole is found to effectively passivate the Si(001) surface, irrespective of the details of the adsorption geometry. The formation of well-ordered polypyrrole structures on Si(001) may require chemical modifications of the polypyrrole chains in order to account for the lattice mismatch. </jats:p>"}],"_id":"13729","date_updated":"2025-12-16T07:23:25Z","date_created":"2019-10-09T12:52:10Z","language":[{"iso":"eng"}],"year":"2003","publication_identifier":{"issn":["0218-625X","1793-6667"]},"status":"public","citation":{"mla":"Schmidt, Wolf Gero, and K. Seino. “Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles.” <i>Surface Review and Letters</i>, vol. 10, no. 2–3, 2003, pp. 221–26, doi:<a href=\"https://doi.org/10.1142/s0218625x03004901\">10.1142/s0218625x03004901</a>.","bibtex":"@article{Schmidt_Seino_2003, title={Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles}, volume={10}, DOI={<a href=\"https://doi.org/10.1142/s0218625x03004901\">10.1142/s0218625x03004901</a>}, number={2–3}, journal={Surface Review and Letters}, author={Schmidt, Wolf Gero and Seino, K.}, year={2003}, pages={221–226} }","short":"W.G. Schmidt, K. Seino, Surface Review and Letters 10 (2003) 221–226.","ama":"Schmidt WG, Seino K. Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles. <i>Surface Review and Letters</i>. 2003;10(2-3):221-226. doi:<a href=\"https://doi.org/10.1142/s0218625x03004901\">10.1142/s0218625x03004901</a>","apa":"Schmidt, W. G., &#38; Seino, K. (2003). Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles. <i>Surface Review and Letters</i>, <i>10</i>(2–3), 221–226. <a href=\"https://doi.org/10.1142/s0218625x03004901\">https://doi.org/10.1142/s0218625x03004901</a>","chicago":"Schmidt, Wolf Gero, and K. Seino. “Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles.” <i>Surface Review and Letters</i> 10, no. 2–3 (2003): 221–26. <a href=\"https://doi.org/10.1142/s0218625x03004901\">https://doi.org/10.1142/s0218625x03004901</a>.","ieee":"W. G. Schmidt and K. Seino, “Pyrrole (C4H4NH) and Polypyrrole Functionalized  Silicon Surfaces Calculated from First Principles,” <i>Surface Review and Letters</i>, vol. 10, no. 2–3, pp. 221–226, 2003, doi: <a href=\"https://doi.org/10.1142/s0218625x03004901\">10.1142/s0218625x03004901</a>."},"publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"author":[{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"},{"full_name":"Seino, K.","first_name":"K.","last_name":"Seino"}],"intvolume":"        10"},{"user_id":"16199","title":"Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation","abstract":[{"lang":"eng","text":"<jats:p> The influence of hydrogen on the reconstruction of InP(001) surfaces is studied by first-principles calculations. One-monolayer phosphorus forming oppositely buckled dimers with one hydrogen adsorbed per dimer is energetically favored for a wide range of surface preparation conditions. The electronic structure and STM image calculated for this adsorbate geometry agree well with the experimental findings obtained after annealing of MOVPE-grown InP samples. The Si(001)-like surface ordering as well as the surface band gap of more than 1 eV, supposedly arising from electron correlation effects [Li et al., Phys. Rev. Lett.82, 1879 (1999)], are naturally explained by the hydrogen-stabilized surface structure favored by the total-energy calculations. </jats:p>"}],"doi":"10.1142/s0218625x03004913","page":"163-167","volume":10,"issue":"2-3","publication":"Surface Review and Letters","type":"journal_article","citation":{"apa":"Hahn, P. H., &#38; Schmidt, W. G. (2003). Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation. <i>Surface Review and Letters</i>, <i>10</i>(2–3), 163–167. <a href=\"https://doi.org/10.1142/s0218625x03004913\">https://doi.org/10.1142/s0218625x03004913</a>","bibtex":"@article{Hahn_Schmidt_2003, title={Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation}, volume={10}, DOI={<a href=\"https://doi.org/10.1142/s0218625x03004913\">10.1142/s0218625x03004913</a>}, number={2–3}, journal={Surface Review and Letters}, author={Hahn, P. H. and Schmidt, Wolf Gero}, year={2003}, pages={163–167} }","ama":"Hahn PH, Schmidt WG. Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation. <i>Surface Review and Letters</i>. 2003;10(2-3):163-167. doi:<a href=\"https://doi.org/10.1142/s0218625x03004913\">10.1142/s0218625x03004913</a>","mla":"Hahn, P. H., and Wolf Gero Schmidt. “Surface Ordering of P-Rich InP(001): Hydrogen Stabilization vs Electron Correlation.” <i>Surface Review and Letters</i>, vol. 10, no. 2–3, 2003, pp. 163–67, doi:<a href=\"https://doi.org/10.1142/s0218625x03004913\">10.1142/s0218625x03004913</a>.","ieee":"P. H. Hahn and W. G. Schmidt, “Surface Ordering of P-rich InP(001): Hydrogen Stabilization vs Electron Correlation,” <i>Surface Review and Letters</i>, vol. 10, no. 2–3, pp. 163–167, 2003, doi: <a href=\"https://doi.org/10.1142/s0218625x03004913\">10.1142/s0218625x03004913</a>.","short":"P.H. Hahn, W.G. Schmidt, Surface Review and Letters 10 (2003) 163–167.","chicago":"Hahn, P. H., and Wolf Gero Schmidt. “Surface Ordering of P-Rich InP(001): Hydrogen Stabilization vs Electron Correlation.” <i>Surface Review and Letters</i> 10, no. 2–3 (2003): 163–67. <a href=\"https://doi.org/10.1142/s0218625x03004913\">https://doi.org/10.1142/s0218625x03004913</a>."},"publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"author":[{"last_name":"Hahn","first_name":"P. H.","full_name":"Hahn, P. H."},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468"}],"intvolume":"        10","_id":"13730","date_updated":"2025-12-16T07:23:08Z","date_created":"2019-10-09T12:57:01Z","year":"2003","publication_identifier":{"issn":["0218-625X","1793-6667"]},"language":[{"iso":"eng"}],"status":"public"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"citation":{"ama":"Hahn PH, Schmidt WG, Bechstedt F, Pulci O, Del Sole R. P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations. <i>Physical Review B</i>. 2003;68:033311. doi:<a href=\"https://doi.org/10.1103/physrevb.68.033311\">10.1103/physrevb.68.033311</a>","apa":"Hahn, P. H., Schmidt, W. G., Bechstedt, F., Pulci, O., &#38; Del Sole, R. (2003). P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations. <i>Physical Review B</i>, <i>68</i>, 033311. <a href=\"https://doi.org/10.1103/physrevb.68.033311\">https://doi.org/10.1103/physrevb.68.033311</a>","chicago":"Hahn, P. H., Wolf Gero Schmidt, F. Bechstedt, O. Pulci, and R. Del Sole. “P-RichGaP(001)(2×1)/(2×2)Surface:  A Hydrogen-Adsorbate Structure Determined from First-Principles Calculations.” <i>Physical Review B</i> 68 (2003): 033311. <a href=\"https://doi.org/10.1103/physrevb.68.033311\">https://doi.org/10.1103/physrevb.68.033311</a>.","ieee":"P. H. Hahn, W. G. Schmidt, F. Bechstedt, O. Pulci, and R. Del Sole, “P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations,” <i>Physical Review B</i>, vol. 68, p. 033311, 2003, doi: <a href=\"https://doi.org/10.1103/physrevb.68.033311\">10.1103/physrevb.68.033311</a>.","mla":"Hahn, P. H., et al. “P-RichGaP(001)(2×1)/(2×2)Surface:  A Hydrogen-Adsorbate Structure Determined from First-Principles Calculations.” <i>Physical Review B</i>, vol. 68, 2003, p. 033311, doi:<a href=\"https://doi.org/10.1103/physrevb.68.033311\">10.1103/physrevb.68.033311</a>.","bibtex":"@article{Hahn_Schmidt_Bechstedt_Pulci_Del Sole_2003, title={P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations}, volume={68}, DOI={<a href=\"https://doi.org/10.1103/physrevb.68.033311\">10.1103/physrevb.68.033311</a>}, journal={Physical Review B}, author={Hahn, P. H. and Schmidt, Wolf Gero and Bechstedt, F. and Pulci, O. and Del Sole, R.}, year={2003}, pages={033311} }","short":"P.H. Hahn, W.G. Schmidt, F. Bechstedt, O. Pulci, R. Del Sole, Physical Review B 68 (2003) 033311."},"publication_status":"published","user_id":"16199","doi":"10.1103/physrevb.68.033311","intvolume":"        68","title":"P-richGaP(001)(2×1)/(2×2)surface:  A hydrogen-adsorbate structure determined from first-principles calculations","author":[{"last_name":"Hahn","full_name":"Hahn, P. H.","first_name":"P. H."},{"orcid":"0000-0002-2717-5076","id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"first_name":"F.","full_name":"Bechstedt, F.","last_name":"Bechstedt"},{"last_name":"Pulci","first_name":"O.","full_name":"Pulci, O."},{"full_name":"Del Sole, R.","first_name":"R.","last_name":"Del Sole"}],"date_updated":"2025-12-16T07:23:43Z","_id":"13728","page":"033311","volume":68,"language":[{"iso":"eng"}],"publication_identifier":{"issn":["0163-1829","1095-3795"]},"year":"2003","type":"journal_article","status":"public","date_created":"2019-10-09T12:49:21Z","publication":"Physical Review B"}]