Development of a ReaxFF reactive force field for titanium dioxide/water systems
A new ReaxFF reactive force field has been developed to describe reactions in the Ti-O-H system. The ReaxFF force field parameters have been fitted to a quantum mechanical (QM) training set containing structures and energies related to bond dissociation energies, angle and dihedral distortions, and...
Ausführliche Beschreibung
Bibliographische Detailangaben
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 29(2013), 25 vom: 25. Juni, Seite 7838-46
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| 1. Verfasser: |
Kim, Sung-Yup
(VerfasserIn) |
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| Weitere Verfasser: |
Kumar, Nitin,
Persson, Petter,
Sofo, Jorge,
van Duin, Adri C T,
Kubicki, James D |
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| Format: | Online-Aufsatz
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| Sprache: | English |
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| Veröffentlicht: |
2013
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids
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| Schlagworte: | Journal Article |
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