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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.

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Spelling suggestions: "subject:"REF 2014; crystal structure prediction"" "subject:"REF 2014; krystal structure prediction""

1

A major advance in crystal structure prediction.

Neumann, M.A., Leusen, Frank J.J., Kendrick, John 2008 February 1920 (has links)
no / A crystal ball? A new method for crystal structure prediction combines a tailor-made force field with a density functional theory method incorporating a van der Waals correction for dispersive interactions. In a blind test, the method predicts the correct crystal structure for all four compounds, one of which is a cocrystal. The picture shows the predicted structure of one of the compounds in green and the experimental structure in blue.
REF 2014; Crystal structure prediction
Crystal engineering
Density functional calculations
Molecular mechanics
Polymorphism

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