James McDonagh  James McDonagh photo         

contact information

Research Staff Member
IBM Research Europe - Daresbury UK
  +44dash1925dash864038

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Professional Associations

Professional Associations:  Royal Society of Chemistry (RSC)  |  Society of Chemical Industry (SOCI)


2020

Computational Topology in Geometric Design: Manifolds to Molecules
Gardner, Kirk and Jordan, Kirk E and Harrison, Alex and McDonagh, James L and Conchuir, Breanndan O and Peters, Thomas J and Sheehy, Donald R
SAIM news, saim, 2020

What Can Digitization Do For Formulated Product Innovation and Development?
McDonagh, James L and Swope, William C and Anderson, Richard L and Johnson, Michael A and Bray, David J
Polymer International, Wiley Online Library, 2020

3. In Silico methods to predict solubility
James L. McDonagh, John Bo Mitchell, David S Palmer, Rachael E. Skyner
Solubility in Pharmaceutical Chemistry, pp. 71 - 112, De Gruyter, 2020


2019

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields
James L McDonagh, Ardita Shkurti, David J Bray, Richard L Anderson, Edward Pyzer-Knapp
Journal of chemical information and modeling, American Chemical Society, 2019

The Challenge to Reconcile Experimental Micellar Properties of the CnEm Nonionic Surfactant Family
William C Swope, Michael Andrew Johnston, Andrew Ian Duff, James L McDonagh, Richard L Anderson, Gabriela Alva, Andy T Tek, Alexander P Maschino
The Journal of Physical Chemistry B, ACS Publications, 2019


2018

Improving Performance and Energy Efficiency on OpenPower Systems Using Scalable Hardware-Software Co-design
Milos Puzovic, Vadim Elisseev, Kirk Jordan, James L. Mcdonagh, Alexander Harrison, Robert Sawko
International Conference on High Performance Computing, pp. 411--417, 2018


2017

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms
James L. McDonagh, Arnaldo F. Silva, Mark A. Vincent, Paul L. A. Popelier
Journal of Chemical Theory and Computation, 2017
PMID: 29211469


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


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

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