On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes
It is known that the experimental triclinic crystal structures of even n-alkanes are not well reproduced upon energy minimization with current force fields. The inclusion of electrostatics does not solve this, and, moreover, some charge schemes show unphysical features such as positively charged car...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 23(2002), 3 vom: 01. Feb., Seite 365-70 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2002
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Alkanes Membranes, Artificial |