New Route to Local Order Models for Disordered Crystalline Materials: Diffuse Scattering and Computational Modeling of Phloroglucinol Dihydrate

Carole Morrison; Lynne H. Thomas; Gavin A. Craig; Anthony M. Reilly; Chick C. Wilson

doi:10.1021/cg101704h

New Route to Local Order Models for Disordered Crystalline Materials: Diffuse Scattering and Computational Modeling of Phloroglucinol Dihydrate

Carole Morrison, Lynne H. Thomas, Gavin A. Craig, Anthony M. Reilly, Chick C. Wilson

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

A new, readily tractable route to determining short-range order models for materials exhibiting occupational disorder and diffuse scattering using first-principles solid-state quantum mechanical calculations is presented and illustrated with application to the disordered, layered molecular material phloroglucinol dihydrate.

Original language	English
Pages (from-to)	2045-2049
Journal	Crystal Growth and Design
Volume	11
Issue number	6
DOIs	https://doi.org/10.1021/cg101704h
Publication status	Published - 1 Jun 2011

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10.1021/cg101704h

New Route to Local Order Models for Disordered Crystalline Materials Diffuse Scattering and Computational Modeling of Phloroglucinol Dihydrate
Copyright © 2011 by the American Chemical Society. All rights reserved.
Accepted author manuscript, 1.08 MB

http://pubs.acs.org/doi/full/10.1021/cg101704h

Engineering and understanding solid state proton migration and transfer
Morrison, C.
EPSRC
10/11/04 → 31/10/08
Project: Research
The application of new computational methods in chemistry
Morrison, C.
Other (Learned Society)
1/10/00 → 31/03/07
Project: Research

IUPAC Congress
Carole Morrison (Speaker)
2009
Activity: Participating in or organising an event types › Participation in conference

Cite this

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title = "New Route to Local Order Models for Disordered Crystalline Materials: Diffuse Scattering and Computational Modeling of Phloroglucinol Dihydrate",

abstract = "A new, readily tractable route to determining short-range order models for materials exhibiting occupational disorder and diffuse scattering using first-principles solid-state quantum mechanical calculations is presented and illustrated with application to the disordered, layered molecular material phloroglucinol dihydrate. ",

author = "Carole Morrison and Thomas, {Lynne H.} and Craig, {Gavin A.} and Reilly, {Anthony M.} and Wilson, {Chick C.}",

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AU - Reilly, Anthony M.

AU - Wilson, Chick C.

PY - 2011/6/1

Y1 - 2011/6/1

N2 - A new, readily tractable route to determining short-range order models for materials exhibiting occupational disorder and diffuse scattering using first-principles solid-state quantum mechanical calculations is presented and illustrated with application to the disordered, layered molecular material phloroglucinol dihydrate.

AB - A new, readily tractable route to determining short-range order models for materials exhibiting occupational disorder and diffuse scattering using first-principles solid-state quantum mechanical calculations is presented and illustrated with application to the disordered, layered molecular material phloroglucinol dihydrate.

U2 - 10.1021/cg101704h

DO - 10.1021/cg101704h

M3 - Article

SN - 1528-7483

VL - 11

SP - 2045

EP - 2049

JO - Crystal Growth and Design

JF - Crystal Growth and Design

IS - 6

ER -

New Route to Local Order Models for Disordered Crystalline Materials: Diffuse Scattering and Computational Modeling of Phloroglucinol Dihydrate

Abstract / Description of output

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Projects

Engineering and understanding solid state proton migration and transfer

The application of new computational methods in chemistry

Activities

IUPAC Congress

Cite this