Computational modelling of interactions between gold complexes and silicates

Mohammadnejad, S., Provis, J.L. and van Deventer, J.S.J. (2017) Computational modelling of interactions between gold complexes and silicates. Computational and Theoretical Chemistry, 1101. pp. 113-121. ISSN 2210-271X



Copyright, Publisher and Additional Information: © 2016 Elsevier B.V. This is an author produced version of a paper subsequently published in Computational and Theoretical Chemistry. Uploaded in accordance with the publisher's self-archiving policy. Article available under the terms of the CC-BY-NC-ND licence (
Keywords: Density functional theory; COSMO solvation; Gold chloride; Gold thiourea; Gold thiosulphate; Silicate
  • Published: 1 February 2017
  • Accepted: 24 December 2016
  • Published (online): 28 December 2016
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield)
Depositing User: Symplectic Sheffield
Date Deposited: 10 Feb 2017 13:35
Last Modified: 28 Dec 2017 01:38
Published Version:
Status: Published
Publisher: Elsevier
Refereed: Yes
Identification Number:

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