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James L. McDonagh
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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, 2015
5122015
First-principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules
DS Palmer, JL McDonagh, JBO Mitchell, T van Mourik, MV Fedorov
Journal of chemical theory and computation 8 (9), 3322-3337, 2012
972012
Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules.
JB McDonagh, J. L., Nath, N., De, L. Ferrai., van Mourik, T & Mitchell
Journal of chemical information and modeling 54 (3), 844-856, 2014
912014
Utilizing machine learning for efficient parameterization of coarse grained molecular force fields
JL McDonagh, A Shkurti, DJ Bray, RL Anderson, EO Pyzer-Knapp
Journal of chemical information and modeling 59 (10), 4278-4288, 2019
492019
Quantifying electron correlation of the chemical bond
JL McDonagh, AF Silva, MA Vincent, PLA Popelier
The Journal of Physical Chemistry Letters 8 (9), 1937-1942, 2017
462017
Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning
JL McDonagh, MA Vincent, PLA Popelier
Chemical Physics Letters 662, 228-234, 2016
412016
Are the sublimation thermodynamics of organic molecules predictable?
JL McDonagh, DS Palmer, T Mourik, JBO Mitchell
Journal of chemical information and modeling 56 (11), 2162-2179, 2016
372016
Machine learning of dynamic electron correlation energies from topological atoms
JL McDonagh, AF Silva, MA Vincent, PLA Popelier
Journal of chemical theory and computation 14 (1), 216-224, 2017
362017
Enzyme informatics
R G Alderson, L De Ferrari, L Mavridis, J L McDonagh, J BO Mitchell, ...
Current topics in medicinal chemistry 12 (17), 1911-1923, 2012
352012
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 34 (11‐12), 715-724, 2015
322015
Challenge to reconcile experimental micellar properties of the CnEm nonionic surfactant family
WC Swope, MA Johnston, AI Duff, JL McDonagh, RL Anderson, G Alva, ...
The Journal of Physical Chemistry B 123 (7), 1696-1707, 2019
292019
What Can Digitization Do For Formulated Product Innovation and Development?
JL McDonagh, WC Swope, RL Anderson, MA Johnson, DJ Bray
Polymer International, 2020
152020
The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules
MA Vincent, AF Silva, JL McDonagh, PLA Popelier
International Journal of Quantum Chemistry 118 (8), e25519, 2018
152018
The transferability of topologically partitioned Electron correlation energies in water clusters
AF Silva, MA Vincent, JL McDonagh, PLA Popelier
ChemPhysChem 18 (23), 3360-3368, 2017
132017
Blinded predictions and post hoc analysis of the second solubility challenge data: exploring training data and feature set selection for machine and deep learning models
JGM Conn, JW Carter, JJA Conn, V Subramanian, A Baxter, O Engkvist, ...
Journal of Chemical Information and Modeling 63 (4), 1099-1113, 2023
72023
University-level practical activities in bioinformatics benefit voluntary groups of pupils in the last 2 years of school
D Barker, RG Alderson, JL McDonagh, H Plaisier, MM Comrie, L Duncan, ...
International Journal of STEM Education 2, 1-8, 2015
72015
Fast, transparent, and high-fidelity memoization cache-keys for computational workflows
V Vassiliadis, MA Johnston, JL McDonagh
2022 IEEE International Conference on Services Computing (SCC), 174-184, 2022
52022
3. In Silico methods to predict solubility
JL McDonagh, JBO Mitchell, DS Palmer, RE Skyner
Solubility in Pharmaceutical Chemistry, 71–112, 2020
42020
Bringing computational science to the public
JL McDonagh, D Barker, RG Alderson
SpringerPlus 5, 1-9, 2016
42016
Improving performance and energy efficiency on openpower systems using scalable hardware-software co-design
M Puzović, V Elisseev, K Jordan, J Mcdonagh, A Harrison, R Sawko
High Performance Computing: ISC High Performance 2018 International …, 2018
32018
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Articles 1–20