Supplementary videos of the PhD-Thesis "Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations"

This collection contains supplementary videos for the PhD-Thesis of Kai Sellschopp, titled "Understanding interfaces in metal-oxide/organic-acid hybrid materials from first-principles calculations". There are two sub-collections of videos. One holds animations of vibrational modes of formic acid adsorbed on magnetite (Fe3O4) surfaces. The other contains videos showing the structural evolution of titania (TiO2) / carboxylic-acid interfaces under tensile loading.

Content

Subjects

density functional theory (DFT)

hybrid material

interfaces

magnetite

titania

DDC Class

620: Ingenieurwissenschaften

660: Technische Chemie

Funding References

Funding(s)

SFB 986: Teilprojekt A4 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen

Funding Organisations

Deutsche Forschungsgemeinschaft (DFG)

Files

License

https://creativecommons.org/licenses/by-nc-sa/4.0/

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Name

a100+hda_+z_trajectory.mp4

Size

2.48 MB

Format

MPEG

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a100+hda-bd_+z_trajectory.mp4

Size

1.91 MB

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MPEG

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Name

a001+hda_+z_trajectory.mp4

Size

2.75 MB

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MPEG

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Name

m001bt+fa_tet_OCH_bend_1343.mp4

Size

5.01 MB

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MPEG

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Name

m001scv+fa_tet_OCO_asym_in-phase_1525.mp4

Size

3.79 MB

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MPEG

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m111tet1+fa_qbd_OCO_bend_circ_728.mp4

Size

5.4 MB

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MPEG

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m111tet1+fa_qbd_OCO_asym_circ_1549.mp4

Size

5.28 MB

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MPEG

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m001bt+fa_tet_OCO_sym_1338.mp4

Size

5.25 MB

Format

MPEG

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Name

m111tet1+fa_chel_OCO_asym_circ_1520.mp4

Size

4.73 MB

Format

MPEG

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Name

a101+hda-db_+z_trajectory.mp4

Size

7.08 MB

Format

MPEG