The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction

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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...

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Bibliographic Details
Main Authors:	Karamertzanis, P., Raiteri, Paolo, Parrinello, M., Leslie, M., Price, L.
Format:	Journal Article
Published:	American Chemical Society 2008
Online Access:	http://hdl.handle.net/20.500.11937/6848

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