The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction
This paper reports a novel methodology for the free-energy minimization of crystal structures exhibiting strong, anisotropic interactions due to hydrogen bonding. The geometry of the thermally expanded cell was calculated by exploiting the dependence of the free-energy derivatives with respect to ce...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/6848 |