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06:2906:29, 13 August 2023 diff hist −9 Solvent model →Explicit models: change recent --> around 2010
06:2306:23, 13 August 2023 diff hist +892 m Quantitative structure–activity relationship Include scitkit learn and links to the table

10:3710:37, 26 March 2023 diff hist +1,630 Solvent model →Applications to QSAR and QSPR: Added statement on deep learning applications

18:2818:28, 17 August 2020 diff hist +35 m User:JamesMcD1 →Edited Pages current
18:2718:27, 17 August 2020 diff hist +2 m Fourth Industrial Revolution →Applications
18:2618:26, 17 August 2020 diff hist +8 Fourth Industrial Revolution →Applications
18:2518:25, 17 August 2020 diff hist +884 Fourth Industrial Revolution →Applications: added small comment on formulation chemistry with references
18:1018:10, 17 August 2020 diff hist −58 m Dissipative particle dynamics No edit summary

09:2409:24, 29 February 2020 diff hist +28 Critical micelle concentration →Simulations and Data sets
09:2309:23, 29 February 2020 diff hist +40 m Critical micelle concentration →Simulations and Data sets
09:2109:21, 29 February 2020 diff hist +24 m Critical micelle concentration →Simulations and Data sets
09:2109:21, 29 February 2020 diff hist +713 Critical micelle concentration →Simulations and Data sets: added comment on statistical prediction methods and machine learning for cmc.

07:0707:07, 8 February 2020 diff hist +1 Dissipative particle dynamics →Further reading: moved situation

18:0018:00, 7 February 2020 diff hist +299 Dissipative particle dynamics Added a citation

18:2318:23, 29 December 2019 diff hist +8 m Force field (chemistry) →Parametrization
14:5014:50, 29 December 2019 diff hist +5,709 Force field (chemistry) Added a ML section to show the force fields being developed using ML methods and added to the parameterisation
09:5409:54, 29 December 2019 diff hist +164 m Force field (chemistry) No edit summary
09:4909:49, 29 December 2019 diff hist +33 m Dissipative particle dynamics →Further reading

10:5610:56, 28 December 2019 diff hist +21 m Dissipative particle dynamics →Further reading
10:5510:55, 28 December 2019 diff hist +1,209 Dissipative particle dynamics Added references for micellar simulation using DPD.
10:3210:32, 28 December 2019 diff hist +302 Force field (chemistry) updated the DPD descriptions
10:2410:24, 28 December 2019 diff hist +66 User:JamesMcD1 added to edited pages for force fields
09:5609:56, 28 December 2019 diff hist +653 Dissipative particle dynamics added data set analysis reference used for DPD interaction potential parameterizatio tuning
09:4409:44, 28 December 2019 diff hist +1,930 Force field (chemistry) No edit summary
09:3609:36, 28 December 2019 diff hist +455 Dissipative particle dynamics Added recent example of parameterisation of interaction potentials against experimental observables

10:0710:07, 23 March 2019 diff hist +1,147 Critical micelle concentration Added a stub for simulations and predictions of critical micelle concentration

12:1212:12, 16 December 2017 diff hist 0 Solubility Fixed a broken reference link McDonagh et al -> McDonagh_et_al

06:1106:11, 1 June 2017 diff hist +21 User:JamesMcD1 →Edited Pages

10:4510:45, 30 May 2017 diff hist +164 Center of mass Added to the periodic boundary calculation of the centre of mass there was no inclusion of the mass of a particle in the original formula's I have added these where it seemed to make most sense.

07:1807:18, 27 April 2017 diff hist +404 Electronic correlation Added a citation to the IQA electron correlation partition with MP2

17:0917:09, 27 October 2016 diff hist +397 Sublimation (phase transition) Added reference to the sublimation prediction area
17:0617:06, 27 October 2016 diff hist +67 Electronic correlation added to MP2 IQA clarifying correlation energy is often not partitioned

05:5305:53, 12 October 2016 diff hist −16 m Electronic correlation Fixing reference error raised by ReferenceBot

06:5206:52, 11 October 2016 diff hist +1,472 Electronic correlation Added information on recent methods to partition correlation energy using IQA for MPx methods and CC methods

10:5110:51, 28 June 2016 diff hist +29 m Water model updated the references with correct coauthor tags
10:4010:40, 28 June 2016 diff hist +4 m Sublimation (phase transition) added link to equipartition theorem
10:3510:35, 28 June 2016 diff hist +384 N User:JamesMcD1 ←Created page with ' I'm relatively new to wikipedia and editing. I am a computational chemist by training and so I have mainly focused in this area. I have created one article s...'

10:4110:41, 27 May 2016 diff hist +20 m Solubility equilibrium No edit summary
10:3910:39, 27 May 2016 diff hist −187 Solubility No edit summary
10:2310:23, 27 May 2016 diff hist +21 m Solvation Added link to solvent models page
10:1210:12, 27 May 2016 diff hist +5 Lebedev quadrature I think a 4pi term was missing in front of the second equation (lebedev angular integration approximation) I have added this.

10:2710:27, 3 March 2016 diff hist +40 m Bioinformatics addition of 4273pi to the eduction section
10:2110:21, 3 March 2016 diff hist +2,428 Bioinformatics Added to the education section the 4273pi project and references to the journal articles results from that project

14:0314:03, 5 February 2016 diff hist +46 m Solubility Added a link to solvent models
14:0114:01, 5 February 2016 diff hist +27 m Solubility Added a link and made the see also section neater

08:2808:28, 20 August 2015 diff hist +4 m Solubility link to gas constant
08:2508:25, 20 August 2015 diff hist +56 m Solubility Minor addition to the solubility prediction section to create QSPR models -> to create parametric equations and QSPR models

17:3817:38, 22 June 2015 diff hist +5 Solvent model No edit summary
17:3517:35, 22 June 2015 diff hist +264 m Solvent model Added reference

11:0811:08, 11 May 2015 diff hist +20 m Water model →See also: solvent models

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