UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations

Topping, David; Barley, Mark; Bane, Michael K.; Higham, Nicholas; Aumont, Bernard; Dingle, Nicholas; McFiggans, Gordon

doi:https://doi.org/10.5194/gmd-9-899-2016

Articles | Volume 9, issue 2

https://doi.org/10.5194/gmd-9-899-2016

© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.

https://doi.org/10.5194/gmd-9-899-2016

© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.

Articles | Volume 9, issue 2

Model description paper

|

01 Mar 2016

Model description paper |

| 01 Mar 2016

UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations

David Topping, Mark Barley, Michael K. Bane, Nicholas Higham, Bernard Aumont, Nicholas Dingle, and Gordon McFiggans

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Final revised paper (published on 01 Mar 2016)
Supplement to the final revised paper
Preprint (discussion started on 03 Nov 2015)

Interactive discussion

Status: closed

AC: Author comment | RC: Referee comment | SC: Short comment | EC: Editor comment

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- Supplement

SC C3035: 'Executive Editor Comment on "UManSysProp: An online facility for molecular property prediction and atmospheric aerosol calculations"', Astrid Kerkweg, 23 Nov 2015
- AC C3787: 'Response', David Topping, 25 Jan 2016
RC C3319: 'Review of: UManSysProp: an online facility for molecular property prediction and atmospheric aerosol calculations', S.A. Epstein, 12 Dec 2015
- AC C3789: 'Response', David Topping, 25 Jan 2016
RC C3382: 'Review of "UManSysProp: an online facility for molecular property prediction and atmospheric aerosol calculations" by Topping et al.', Satoshi Takahama, 17 Dec 2015
- AC C3794: 'Response', David Topping, 25 Jan 2016
RC C3391: 'Anonymous referee comment', Anonymous Referee #3, 17 Dec 2015
- AC C3800: 'Response', David Topping, 25 Jan 2016

Peer-review completion

AR: Author's response | RR: Referee report | ED: Editor decision

AR by David Topping on behalf of the Authors (03 Feb 2016) Author's response Manuscript

ED: Publish as is (16 Feb 2016) by Alexander Archibald

AR by David Topping on behalf of the Authors (18 Feb 2016) Author's response Manuscript

Short summary

In this paper we describe the development and application of a new web-based and open-source facility, UManSysProp (http://umansysprop .seaes.manchester.ac.uk), for automating predictions of molecular and atmospheric aerosol properties. Current facilities include pure component vapour pressures, critical properties, and sub-cooled densities of organic molecules; activity coefficient predictions for mixed inorganic-organic liquid systems; hygroscopic growth factors and CCN activation potential.