Improving the efficiency of the NEB reaction path finding algorithm
The nudged elastic band (NEB) method is a successful optimization method for obtaining minimum energy reaction paths if only the initial and final structures are known. However, the original implementation of the method had some limitations, which has meant that there has been considerable interest...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 1 vom: 15. Jan., Seite 139-43 |
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| Format: | Aufsatz |
| Sprache: | English |
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2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't |