James Mcdonagh  James Mcdonagh photo       

contact information

Computational Chemistry Research
Daresbury UK
  +44dash1925dash864038

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2017

The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters
Arnaldo F Silva, Mark A Vincent, James L McDonagh, Paul LA Popelier
ChemPhysChem, 2017

The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules
Mark A Vincent, Arnaldo F Silva, James L McDonagh, Paul LA Popelier
International Journal of Quantum Chemistry, 2017

Quantifying Electron Correlation of the Chemical Bond
James L McDonagh, Arnaldo F Silva, Mark A Vincent, Paul LA Popelier
The Journal of Physical Chemistry Letters 8(9), 1937--1942, American Chemical Society, 2017


2016

Are the sublimation thermodynamics of organic molecules predictable?
James L McDonagh, David S Palmer, Tanja van Mourik, John BO Mitchell
Journal of chemical information and modeling 56(11), 2162--2179, American Chemical Society, 2016

Erratum: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation
JL McDonagh, T van Mourik, JBO Mitchell
Molecular informatics 35(10), 538--538, 2016

Partitioning dynamic electron correlation energy: Viewing M\oller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning
James L McDonagh, Mark A Vincent, Paul LA Popelier
Chemical Physics Letters662, 228--234, North-Holland, 2016

Bringing computational science to the public
James L McDonagh, Daniel Barker, Rosanna G Alderson
SpringerPlus 5(1), 259, Springer International Publishing, 2016


2015

University-level practical activities in bioinformatics benefit voluntary groups of pupils in the last 2 years of school
Stuart D. Sweeney Daniel Barker
International Journal of STEM Education 2(17), http--dx, Spinger, 2015

Predicting melting points of organic molecules: applications to aqueous solubility prediction using the General Solubility Equation
JL McDonagh, Tanja van Mourik, John BO Mitchell
Molecular informatics 34(11-12), 715--724, WILEY-VCH Verlag, 2015

Computing the aqueous solubility of organic drug-like molecules and understanding hydrophobicity (Thesis)
James L McDonagh
Ph.D. Thesis, 2015

A review of methods for the calculation of solution free energies and the modelling of systems in solution
RE Skyner, JL McDonagh, CR Groom, T van Mourik, JBO Mitchell
Physical Chemistry Chemical Physics 17(9), 6174--6191, Royal Society of Chemistry, 2015


2014

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules
James L McDonagh, Neetika Nath, Luna De Ferrari, Tanja Van Mourik, John BO Mitchell
Journal of chemical information and modeling 54(3), 844--856, American Chemical Society, 2014


2012

First-principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules
David S Palmer, James L McDonagh, John BO Mitchell, Tanja van Mourik, Maxim V Fedorov
Journal of chemical theory and computation 8(9), 3322--3337, American Chemical Society, 2012

Enzyme informatics
Rosanna G Alderson, Luna De Ferrari, Lazaros Mavridis, James L McDonagh, John BO Mitchell, Neetika Nath
Current topics in medicinal chemistry 12(17), 1911--1923, Bentham Science Publishers, 2012