---
_id: '37991'
abstract:
- lang: eng
  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>
author:
- first_name: Marie-Luis
  full_name: Schirmer, Marie-Luis
  last_name: Schirmer
- 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, 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>
  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>
  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} }'
  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>.'
  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.
date_created: 2023-01-22T21:06:01Z
date_updated: 2025-11-10T09:28:18Z
department:
- _id: '35'
- _id: '2'
- _id: '657'
doi: 10.1107/s2056989015019313
extern: '1'
intvolume: '        71'
issue: '11'
keyword:
- T2
language:
- iso: eng
page: o872-o872
publication: Acta Crystallographica Section E Crystallographic Communications
publication_identifier:
  issn:
  - 2056-9890
publication_status: published
publisher: International Union of Crystallography (IUCr)
status: public
title: Crystal structure of diethyl (<i>E</i>)-2-[(benzofuran-2-yl)methylidene]succinate
type: journal_article
user_id: '89271'
volume: 71
year: '2015'
...
---
_id: '37994'
alternative_title:
- The Microwave-Assisted Catalytic Wittig Reaction
author:
- first_name: Marcel
  full_name: Hoffmann, Marcel
  last_name: Hoffmann
- first_name: Sunetra
  full_name: Deshmukh, Sunetra
  last_name: Deshmukh
- first_name: Thomas
  full_name: Werner, Thomas
  id: '89271'
  last_name: Werner
  orcid: 0000-0001-9025-3244
citation:
  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>
  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>
  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} }'
  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>.'
  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.
date_created: 2023-01-22T21:07:09Z
date_updated: 2025-11-10T09:29:30Z
department:
- _id: '35'
- _id: '2'
- _id: '657'
doi: 10.1002/ejoc.201500310
extern: '1'
intvolume: '      2015'
issue: '20'
keyword:
- T2
- CSSD
language:
- iso: eng
page: 4532-4543
publication: European Journal of Organic Chemistry
publication_identifier:
  issn:
  - 1434-193X
publication_status: published
publisher: Wiley
status: public
title: Scope and Limitation of the Microwave-Assisted Catalytic Wittig Reaction
type: journal_article
user_id: '89271'
volume: 2015
year: '2015'
...
---
_id: '37992'
author:
- first_name: Julia
  full_name: Großeheilmann, Julia
  last_name: Großeheilmann
- first_name: Hendrik
  full_name: Büttner, Hendrik
  last_name: Büttner
- first_name: Christina
  full_name: Kohrt, Christina
  last_name: Kohrt
- first_name: Udo
  full_name: Kragl, Udo
  last_name: Kragl
- first_name: Thomas
  full_name: Werner, Thomas
  id: '89271'
  last_name: Werner
  orcid: 0000-0001-9025-3244
citation:
  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>
  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>
  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}
    }'
  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>.'
  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>.'
  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>.
  short: J. Großeheilmann, H. Büttner, C. Kohrt, U. Kragl, T. Werner, ACS Sustainable
    Chemistry and Engineering 3 (2015) 2817–2822.
date_created: 2023-01-22T21:06:26Z
date_updated: 2025-11-10T09:30:37Z
department:
- _id: '35'
- _id: '2'
- _id: '657'
doi: 10.1021/acssuschemeng.5b00734
extern: '1'
intvolume: '         3'
issue: '11'
keyword:
- T1
- T2
- CSSD
language:
- iso: eng
page: 2817-2822
publication: ACS Sustainable Chemistry and Engineering
publication_identifier:
  issn:
  - 2168-0485
  - 2168-0485
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Recycling of Phosphorus-Based Organocatalysts by Organic Solvent Nanofiltration
type: journal_article
user_id: '89271'
volume: 3
year: '2015'
...
---
_id: '37993'
author:
- first_name: Hendrik
  full_name: Büttner, Hendrik
  last_name: Büttner
- 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, 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>
  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>
  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} }'
  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>.'
  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>.'
  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.
date_created: 2023-01-22T21:06:51Z
date_updated: 2025-11-10T09:31:34Z
department:
- _id: '35'
- _id: '2'
- _id: '657'
doi: 10.1002/cssc.201500612
extern: '1'
intvolume: '         8'
issue: '16'
keyword:
- T1
- T2
- CSSD
language:
- iso: eng
page: 2655-2669
publication: ChemSusChem
publication_identifier:
  issn:
  - 1864-5631
publication_status: published
publisher: Wiley
status: public
title: Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide by Using Bifunctional
  One-Component Phosphorus-Based Organocatalysts
type: journal_article
user_id: '89271'
volume: 8
year: '2015'
...
---
_id: '37997'
author:
- first_name: Christina
  full_name: Kohrt, Christina
  last_name: Kohrt
- first_name: Thomas
  full_name: Werner, Thomas
  id: '89271'
  last_name: Werner
  orcid: 0000-0001-9025-3244
citation:
  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>
  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>
  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} }'
  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>.'
  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>.'
  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>.
  short: C. Kohrt, T. Werner, ChemSusChem 8 (2015) 2031–2034.
date_created: 2023-01-22T21:08:10Z
date_updated: 2025-11-10T09:30:13Z
department:
- _id: '35'
- _id: '2'
- _id: '657'
doi: 10.1002/cssc.201500128
extern: '1'
intvolume: '         8'
issue: '12'
keyword:
- T1
- T2
- CSSD
language:
- iso: eng
page: 2031-2034
publication: ChemSusChem
publication_identifier:
  issn:
  - 1864-5631
publication_status: published
publisher: Wiley
status: public
title: Recyclable Bifunctional Polystyrene and Silica Gel-Supported Organocatalyst
  for the Coupling of CO<sub>2</sub>with Epoxides
type: journal_article
user_id: '89271'
volume: 8
year: '2015'
...
---
_id: '37990'
author:
- first_name: Willi
  full_name: Desens, Willi
  last_name: Desens
- first_name: Christina
  full_name: Kohrt, Christina
  last_name: Kohrt
- first_name: Marcus
  full_name: Frank, Marcus
  last_name: Frank
- first_name: Thomas
  full_name: Werner, Thomas
  id: '89271'
  last_name: Werner
  orcid: 0000-0001-9025-3244
citation:
  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>
  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>
  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} }'
  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>.'
  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>.'
  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>.
  short: W. Desens, C. Kohrt, M. Frank, T. Werner, ChemSusChem 8 (2015) 3815–3822.
date_created: 2023-01-22T21:05:43Z
date_updated: 2025-11-10T09:31:09Z
department:
- _id: '35'
- _id: '2'
- _id: '657'
doi: 10.1002/cssc.201501119
extern: '1'
intvolume: '         8'
issue: '22'
keyword:
- T1
- T2
- CSSD
language:
- iso: eng
page: 3815-3822
publication: ChemSusChem
publication_identifier:
  issn:
  - 1864-5631
publication_status: published
publisher: Wiley
status: public
title: Highly Efficient Polymer-Supported Catalytic System for the Valorization of
  Carbon Dioxide
type: journal_article
user_id: '89271'
volume: 8
year: '2015'
...
---
_id: '37995'
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: Thomas
  full_name: Werner, Thomas
  id: '89271'
  last_name: Werner
  orcid: 0000-0001-9025-3244
citation:
  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>
  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>
  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>.'
  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>.
  short: M.-L. Schirmer, S. Adomeit, T. Werner, Organic Letters 17 (2015) 3078–3081.
date_created: 2023-01-22T21:07:30Z
date_updated: 2025-11-10T09:28:45Z
department:
- _id: '35'
- _id: '2'
- _id: '657'
doi: 10.1021/acs.orglett.5b01352
extern: '1'
intvolume: '        17'
issue: '12'
keyword:
- T2
- CSSD
language:
- iso: eng
page: 3078-3081
publication: Organic Letters
publication_identifier:
  issn:
  - 1523-7060
  - 1523-7052
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: First Base-Free Catalytic Wittig Reaction
type: journal_article
user_id: '89271'
volume: 17
year: '2015'
...
---
_id: '37998'
author:
- first_name: Hendrik
  full_name: Büttner, Hendrik
  last_name: Büttner
- first_name: Kornelia
  full_name: Lau, Kornelia
  last_name: Lau
- 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: 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>
  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>
  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} }'
  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>.'
  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>.'
  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>.
  short: H. Büttner, K. Lau, A. Spannenberg, T. Werner, ChemCatChem 7 (2015) 459–467.
date_created: 2023-01-22T21:08:33Z
date_updated: 2025-11-10T09:33:06Z
department:
- _id: '35'
- _id: '2'
- _id: '657'
doi: 10.1002/cctc.201402816
extern: '1'
intvolume: '         7'
issue: '3'
keyword:
- T1
- CSSD
language:
- iso: eng
page: 459-467
publication: ChemCatChem
publication_identifier:
  issn:
  - 1867-3880
publication_status: published
publisher: Wiley
status: public
title: Bifunctional One-Component Catalysts for the Addition of Carbon Dioxide to
  Epoxides
type: journal_article
user_id: '89271'
volume: 7
year: '2015'
...
---
_id: '62217'
author:
- first_name: Ulrike
  full_name: Heinrichs, Ulrike
  id: '36964'
  last_name: Heinrichs
citation:
  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.'
  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.
  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} }'
  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.'
  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.'
  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.
  short: 'U. Heinrichs, in: A. Beyer, B. Savoy, W. Tegethoff (Eds.), Allgemeines Künstlerlexikon
    , K. G. Saur, Berlin/München/Boston, 2015, pp. 409–410.'
date_created: 2025-11-17T16:30:17Z
date_updated: 2025-11-17T16:30:21Z
editor:
- first_name: Andreas
  full_name: Beyer, Andreas
  last_name: Beyer
- first_name: Bénédicte
  full_name: Savoy, Bénédicte
  last_name: Savoy
- first_name: Wolf
  full_name: Tegethoff, Wolf
  last_name: Tegethoff
intvolume: '        84'
language:
- iso: ger
page: 409-410
place: Berlin/München/Boston
publication: 'Allgemeines Künstlerlexikon '
publication_status: published
publisher: K. G. Saur
status: public
title: Liège, Jean de (1357)
type: encyclopedia_article
user_id: '36964'
volume: 84
year: '2015'
...
---
_id: '62309'
author:
- first_name: Ulrike
  full_name: Heinrichs, Ulrike
  id: '36964'
  last_name: Heinrichs
citation:
  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.'
  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.
  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} }'
  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.'
  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.'
  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.
  short: 'U. Heinrichs, in: A. Beyer, B. Savoy, W. Tegethoff (Eds.), Allgemeines Künstlerlexikon
    , K. G. Saur, Berlin/München/Boston, 2015, pp. 410–411.'
date_created: 2025-11-26T09:08:13Z
date_updated: 2025-11-26T09:08:19Z
editor:
- first_name: Andreas
  full_name: Beyer, Andreas
  last_name: Beyer
- first_name: Bénédicte
  full_name: Savoy, Bénédicte
  last_name: Savoy
- first_name: Wolf
  full_name: Tegethoff, Wolf
  last_name: Tegethoff
intvolume: '        84'
language:
- iso: ger
page: 410-411
place: Berlin/München/Boston
publication: 'Allgemeines Künstlerlexikon '
publication_status: published
publisher: K. G. Saur
status: public
title: Liège, Jean de
type: encyclopedia_article
user_id: '36964'
volume: 84
year: '2015'
...
---
_id: '62784'
abstract:
- lang: eng
  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.
author:
- first_name: Richard
  full_name: Ostwald, Richard
  id: '106876'
  last_name: Ostwald
  orcid: 0000-0003-2147-8444
citation:
  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>
  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>
  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} }'
  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>.
  ieee: R. Ostwald, <i>Modelling and simulation of phase transformations in elasto-plastic
    polycrystals</i>. LibreCat University, 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>.
  short: R. Ostwald, Modelling and Simulation of Phase Transformations in Elasto-Plastic
    Polycrystals, LibreCat University, 2015.
date_created: 2025-12-03T13:11:56Z
date_updated: 2025-12-03T13:13:25Z
department:
- _id: '952'
- _id: '321'
doi: 10.17877/DE290R-155
language:
- iso: eng
publisher: LibreCat University
status: public
title: Modelling and simulation of phase transformations in elasto-plastic polycrystals
type: dissertation
user_id: '85414'
year: '2015'
...
---
_id: '62783'
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. 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>
  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>
  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} }'
  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>.'
  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>.'
  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>.
  short: R. Ostwald, T. Bartel, A. Menzel, Computer Methods in Applied Mechanics and
    Engineering 293 (2015) 232–265.
date_created: 2025-12-03T13:10:35Z
date_updated: 2025-12-03T13:11:24Z
department:
- _id: '952'
- _id: '321'
doi: 10.1016/j.cma.2015.04.008
intvolume: '       293'
language:
- iso: eng
page: 232-265
publication: Computer Methods in Applied Mechanics and Engineering
publication_identifier:
  issn:
  - 0045-7825
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: An energy-barrier-based computational micro-sphere model for phase-transformations
  interacting with plasticity
type: journal_article
user_id: '85414'
volume: 293
year: '2015'
...
---
_id: '62811'
abstract:
- lang: eng
  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.
article_type: original
author:
- first_name: Julia
  full_name: Linnemann, Julia
  id: '116779'
  last_name: Linnemann
  orcid: 0000-0001-6883-5424
- first_name: J.
  full_name: Giorgio, J.
  last_name: Giorgio
- first_name: K.
  full_name: Wagner, K.
  last_name: Wagner
- first_name: G.
  full_name: Mathieson, G.
  last_name: Mathieson
- first_name: G. G.
  full_name: Wallace, G. G.
  last_name: Wallace
- first_name: D. L.
  full_name: Officer, D. L.
  last_name: Officer
citation:
  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>
  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>
  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}
    }'
  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>.'
  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>.'
  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>.
  short: J. Linnemann, J. Giorgio, K. Wagner, G. Mathieson, G.G. Wallace, D.L. Officer,
    Journal of Materials Chemistry A 3 (2015) 3266–3270.
date_created: 2025-12-03T15:55:21Z
date_updated: 2025-12-03T16:34:56Z
department:
- _id: '985'
doi: 10.1039/c4ta05407e
extern: '1'
intvolume: '         3'
issue: '7'
keyword:
- dye sensitized solar cells
- DSSCs
language:
- iso: eng
page: 3266-3270
publication: Journal of Materials Chemistry A
publication_identifier:
  issn:
  - 2050-7488
  - 2050-7496
publication_status: published
publisher: Royal Society of Chemistry (RSC)
quality_controlled: '1'
status: public
title: A simple one step process for enhancement of titanium foil dye sensitised solar
  cell anodes
type: journal_article
user_id: '116779'
volume: 3
year: '2015'
...
---
_id: '10030'
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.
article_number: '385402'
article_type: original
author:
- first_name: Michael
  full_name: Friedrich, Michael
  last_name: Friedrich
- first_name: Arthur
  full_name: Riefer, Arthur
  last_name: Riefer
- 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: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
citation:
  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>'
  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>'
  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} }'
  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>.'
  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>.'
  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>.'
  short: 'M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal
    of Physics: Condensed Matter 27 (2015).'
date_created: 2019-05-29T08:41:18Z
date_updated: 2025-12-05T10:00:42Z
ddc:
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- _id: '295'
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- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1088/0953-8984/27/38/385402
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  title: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
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file_date_updated: 2020-08-30T14:46:56Z
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  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
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publisher: IOP Publishing
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title: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
  perturbation theory
type: journal_article
user_id: '16199'
volume: 27
year: '2015'
...
---
_id: '13493'
author:
- first_name: Stefan
  full_name: Müllegger, Stefan
  last_name: Müllegger
- 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: Stefano
  full_name: Tebi, Stefano
  last_name: Tebi
- first_name: Giulia
  full_name: Serrano, Giulia
  last_name: Serrano
- first_name: Stefan
  full_name: Wiespointner-Baumgarthuber, Stefan
  last_name: Wiespointner-Baumgarthuber
- 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
citation:
  ama: Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron
    spin excitation by radio frequency current. <i>Physical Review B</i>. 2015;92(22).
    doi:<a href="https://doi.org/10.1103/physrevb.92.220418">10.1103/physrevb.92.220418</a>
  apa: Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber,
    S., Schmidt, W. G., &#38; Koch, R. (2015). Mechanism for nuclear and electron
    spin excitation by radio frequency current. <i>Physical Review B</i>, <i>92</i>(22).
    <a href="https://doi.org/10.1103/physrevb.92.220418">https://doi.org/10.1103/physrevb.92.220418</a>
  bibtex: '@article{Müllegger_Rauls_Gerstmann_Tebi_Serrano_Wiespointner-Baumgarthuber_Schmidt_Koch_2015,
    title={Mechanism for nuclear and electron spin excitation by radio frequency current},
    volume={92}, DOI={<a href="https://doi.org/10.1103/physrevb.92.220418">10.1103/physrevb.92.220418</a>},
    number={22}, journal={Physical Review B}, author={Müllegger, Stefan and Rauls,
    Eva and Gerstmann, Uwe and Tebi, Stefano and Serrano, Giulia and Wiespointner-Baumgarthuber,
    Stefan and Schmidt, Wolf Gero and Koch, Reinhold}, year={2015} }'
  chicago: Müllegger, Stefan, Eva Rauls, Uwe Gerstmann, Stefano Tebi, Giulia Serrano,
    Stefan Wiespointner-Baumgarthuber, Wolf Gero Schmidt, and Reinhold Koch. “Mechanism
    for Nuclear and Electron Spin Excitation by Radio Frequency Current.” <i>Physical
    Review B</i> 92, no. 22 (2015). <a href="https://doi.org/10.1103/physrevb.92.220418">https://doi.org/10.1103/physrevb.92.220418</a>.
  ieee: 'S. Müllegger <i>et al.</i>, “Mechanism for nuclear and electron spin excitation
    by radio frequency current,” <i>Physical Review B</i>, vol. 92, no. 22, 2015,
    doi: <a href="https://doi.org/10.1103/physrevb.92.220418">10.1103/physrevb.92.220418</a>.'
  mla: Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation
    by Radio Frequency Current.” <i>Physical Review B</i>, vol. 92, no. 22, 2015,
    doi:<a href="https://doi.org/10.1103/physrevb.92.220418">10.1103/physrevb.92.220418</a>.
  short: S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber,
    W.G. Schmidt, R. Koch, Physical Review B 92 (2015).
date_created: 2019-09-30T12:31:01Z
date_updated: 2025-12-05T10:20:23Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.92.220418
intvolume: '        92'
issue: '22'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Mechanism for nuclear and electron spin excitation by radio frequency current
type: journal_article
user_id: '16199'
volume: 92
year: '2015'
...
---
_id: '13496'
author:
- first_name: F.
  full_name: Edler, F.
  last_name: Edler
- first_name: I.
  full_name: Miccoli, I.
  last_name: Miccoli
- first_name: S.
  full_name: Demuth, S.
  last_name: Demuth
- first_name: H.
  full_name: Pfnür, H.
  last_name: Pfnür
- first_name: S.
  full_name: Wippermann, S.
  last_name: Wippermann
- first_name: A.
  full_name: Lücke, A.
  last_name: Lücke
- 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: 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>
  apa: Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A., Schmidt,
    W. 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>
  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} }'
  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>.
  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>.'
  mla: Edler, F., et al. “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>.
  short: F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G.
    Schmidt, C. Tegenkamp, Physical Review B 92 (2015).
date_created: 2019-09-30T12:44:24Z
date_updated: 2025-12-05T10:18:45Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.92.085426
funded_apc: '1'
intvolume: '        92'
issue: '8'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Interwire coupling forIn(4×1)/Si(111) probed by surface transport
type: journal_article
user_id: '16199'
volume: 92
year: '2015'
...
---
_id: '13495'
author:
- first_name: Hazem
  full_name: Aldahhak, Hazem
  id: '26687'
  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
citation:
  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>
  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>
  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} }'
  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>.
  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>.'
  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>.
  short: H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015) 260–265.
date_created: 2019-09-30T12:42:43Z
date_updated: 2025-12-05T10:19:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.susc.2015.03.007
language:
- iso: eng
page: 260-265
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: Diindenoperylene adsorption on Cu(111) studied with density-functional theory
type: journal_article
user_id: '16199'
year: '2015'
...
---
_id: '13494'
author:
- 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: E.
  full_name: Rauls, E.
  last_name: Rauls
citation:
  ama: Aldahhak H, Schmidt WG, Rauls E. Single PTCDA molecules on planar and stepped
    KCl and NaCl(100) surfaces. <i>Surface Science</i>. Published online 2015:278-281.
    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} }'
  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>.'
  mla: Aldahhak, Hazem, et al. “Single PTCDA Molecules on Planar and Stepped KCl and
    NaCl(100) Surfaces.” <i>Surface Science</i>, 2015, pp. 278–81, doi:<a href="https://doi.org/10.1016/j.susc.2015.01.013">10.1016/j.susc.2015.01.013</a>.
  short: H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2015) 278–281.
date_created: 2019-09-30T12:40:38Z
date_updated: 2025-12-05T10:19:47Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.susc.2015.01.013
language:
- iso: eng
page: 278-281
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces
type: journal_article
user_id: '16199'
year: '2015'
...
---
_id: '13502'
author:
- first_name: C.
  full_name: Klein, C.
  last_name: Klein
- first_name: N. J.
  full_name: Vollmers, N. J.
  last_name: Vollmers
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: P.
  full_name: Zahl, P.
  last_name: Zahl
- first_name: D.
  full_name: Lükermann, D.
  last_name: Lükermann
- first_name: G.
  full_name: Jnawali, G.
  last_name: Jnawali
- first_name: H.
  full_name: Pfnür, H.
  last_name: Pfnür
- first_name: C.
  full_name: Tegenkamp, C.
  last_name: Tegenkamp
- first_name: P.
  full_name: Sutter, P.
  last_name: Sutter
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: M.
  full_name: Horn-von Hoegen, M.
  last_name: Horn-von Hoegen
citation:
  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>
  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>
  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}
    }'
  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>.'
  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).
date_created: 2019-09-30T13:01:01Z
date_updated: 2025-12-05T10:38:18Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.91.195441
funded_apc: '1'
intvolume: '        91'
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:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films
type: journal_article
user_id: '16199'
volume: 91
year: '2015'
...
---
_id: '13504'
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
citation:
  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>
  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>
  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} }'
  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>.'
  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>.'
  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>.
  short: S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015)
    145–150.
date_created: 2019-09-30T13:06:04Z
date_updated: 2025-12-05T10:37:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.1016/j.commatsci.2015.03.025
intvolume: '       103'
language:
- iso: eng
page: 145-150
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: '68'
  name: TRR 142 - Subproject B3
- _id: '69'
  name: TRR 142 - Subproject B4
- _id: '53'
  name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
    zu funktionellen Strukturen'
publication: Computational Materials Science
publication_identifier:
  issn:
  - 0927-0256
publication_status: published
status: public
title: Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
type: journal_article
user_id: '16199'
volume: 103
year: '2015'
...