Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam

Nowell, H.; Price, S.L.

doi:10.1107/S0108768105018549

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 5
(a) ΔE_intra, (b) global minimum U_latt from the search and (c) global minimum E_tot from the search as a function of θ₁ and θ₂. Each colour represents a 5 kJ mol⁻¹ range, indicated in the key to the right of the plots; red points indicate the most stable structures, then orange, yellow, green, light blue, dark blue and dark purple, with light purple indicating the least stable structures.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 61| Part 5| September 2005| Pages 558-568

doi:10.1107/S0108768105018549

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