Bending dynamics and directionality reversal in liquid crystal network photoactuators

C.L. Oosten, van; D. Corbett; D. Davies; M. Warner; C.W.M. Bastiaansen; D.J. Broer

doi:10.1021/ma801802d

Bending dynamics and directionality reversal in liquid crystal network photoactuators

C.L. Oosten, van, D. Corbett, D. Davies, M. Warner, C.W.M. Bastiaansen, D.J. Broer

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Abstract

We show how Bayesian statistics and density-functional theory can be combined to compute reliable values for the interactions in a cluster expansion for adsorbates on a surface. The method is an alternative to the leave-one-out cross-validation method. We show that it easily selects which interactions can be determined even if the total number of possible interactions is very large. We have applied the method to NO/Rh(111) based on the interactions we have determined for this system we have predicted some structures, which have been confirmed by scanning-tunneling microscopy.

Original language	English
Pages (from-to)	8592-8596
Number of pages	5
Journal	Macromolecules
Volume	41
Issue number	22
DOIs	https://doi.org/10.1021/ma801802d
Publication status	Published - 2008

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abstract = "We show how Bayesian statistics and density-functional theory can be combined to compute reliable values for the interactions in a cluster expansion for adsorbates on a surface. The method is an alternative to the leave-one-out cross-validation method. We show that it easily selects which interactions can be determined even if the total number of possible interactions is very large. We have applied the method to NO/Rh(111) based on the interactions we have determined for this system we have predicted some structures, which have been confirmed by scanning-tunneling microscopy.",

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AU - Oosten, van, C.L.

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AU - Davies, D.

AU - Warner, M.

AU - Bastiaansen, C.W.M.

AU - Broer, D.J.

PY - 2008

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AB - We show how Bayesian statistics and density-functional theory can be combined to compute reliable values for the interactions in a cluster expansion for adsorbates on a surface. The method is an alternative to the leave-one-out cross-validation method. We show that it easily selects which interactions can be determined even if the total number of possible interactions is very large. We have applied the method to NO/Rh(111) based on the interactions we have determined for this system we have predicted some structures, which have been confirmed by scanning-tunneling microscopy.

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DO - 10.1021/ma801802d

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VL - 41

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JO - Macromolecules

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Bending dynamics and directionality reversal in liquid crystal network photoactuators

Abstract

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