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Supplementary Data for Paper Entitled "Acid-base dissociation mechanisms and energetics at the silica–water interface: an activationless process"

Supplementary Data for Paper Entitled "Acid-base dissociation mechanisms and energetics at the silica–water interface: an activationless process"
Supplementary Data for Paper Entitled "Acid-base dissociation mechanisms and energetics at the silica–water interface: an activationless process"
Publication Submission Contents includes the publication (lyx document) and images in respective subfolders. XYZ animations includes .xyz file-format trajectories showing the geometry optimisations from the paper Raw Data archive provides raw data used in simulations (input files and output files <5Mb)
University of Southampton
Lowe, Benjamin, Mark
69b560bf-d230-4b2a-b103-8e2b485c58a7
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Green, Nicolas
d9b47269-c426-41fd-a41d-5f4579faa581
Lowe, Benjamin, Mark
69b560bf-d230-4b2a-b103-8e2b485c58a7
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Green, Nicolas
d9b47269-c426-41fd-a41d-5f4579faa581

Lowe, Benjamin, Mark, Skylaris, Chris-Kriton and Green, Nicolas (2016) Supplementary Data for Paper Entitled "Acid-base dissociation mechanisms and energetics at the silica–water interface: an activationless process". University of Southampton doi:10.5258/SOTON/401050 [Dataset]

Record type: Dataset

Abstract

Publication Submission Contents includes the publication (lyx document) and images in respective subfolders. XYZ animations includes .xyz file-format trajectories showing the geometry optimisations from the paper Raw Data archive provides raw data used in simulations (input files and output files <5Mb)

Archive
PRV1_submission_contents.zip - Dataset
Available under License Creative Commons Attribution.
Download (146MB)
Other
xyz_animations.tar.bz2 - Dataset
Available under License Creative Commons Attribution.
Download (2MB)
Other
PBE_iridis4_smallfiles.tar.bz2 - Dataset
Available under License Creative Commons Attribution.
Download (1GB)
Text
readme.txt - Text
Available under License Creative Commons Attribution.
Download (465B)

More information

Published date: 2016
Related URLs:
Organisations: Electronics & Computer Science, Computational Systems Chemistry, Nanoelectronics and Nanotechnology
Projects:
A Doctoral Training Centre in Complex Systems Simulations
Funded by: UNSPECIFIED (EP/G03690X/1)
October 2009 to March 2018
Learn more about Electronics & Computer Science research

Identifiers

Local EPrints ID: 401050
URI: http://eprints.soton.ac.uk/id/eprint/401050
DOI: doi:10.5258/SOTON/401050
PURE UUID: 418923fa-a69b-479d-97c8-4843ba80c465
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433
ORCID for Nicolas Green: ORCID iD orcid.org/0000-0001-9230-4455

Catalogue record

Date deposited: 07 Oct 2016 13:51
Last modified: 05 Nov 2023 02:41

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Contributors

Creator: Benjamin, Mark Lowe
Creator: Chris-Kriton Skylaris ORCID iD
Creator: Nicolas Green ORCID iD

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