The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions

Rosbottom, I, Yong, CW, Geatches, DL et al. (3 more authors) (2019) The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions. Molecular Simulation. ISSN 0892-7022

Abstract

Metadata

Authors/Creators:
Copyright, Publisher and Additional Information: © 2019 Informa UK Limited, trading as Taylor & Francis Group. This is an author produced version of a paper published in Molecular Simulation. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: solution synthon chemistry, molecular dynamics, DFT, benzoic acid, DL_POLY
Dates:
  • Accepted: 12 December 2018
  • Published (online): 31 January 2019
Institution: The University of Leeds
Academic Units: The University of Leeds > Faculty of Engineering (Leeds) > School of Chemical & Process Engineering (Leeds)
Funding Information:
FunderGrant number
EPSRCEP/I014446/1
Depositing User: Symplectic Publications
Date Deposited: 22 Feb 2019 12:43
Last Modified: 01 Mar 2019 08:52
Status: Published online
Publisher: Taylor & Francis
Identification Number: https://doi.org/10.1080/08927022.2018.1560441

Download

Accepted Version


Embargoed until: 31 January 2020

Filename: MD_benzoicacid_16_5_18_DG2_review_acceptedchanges.pdf

Share / Export

Statistics