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 | 481 | 2015 |
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 | 96 | 2012 |
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 | 84 | 2014 |
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 | 45 | 2019 |
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 | 45 | 2017 |
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 | 40 | 2016 |
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 | 36 | 2016 |
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 | 34 | 2017 |
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 | 31 | 2012 |
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 | 29 | 2015 |
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 | 28 | 2019 |
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 | 14 | 2018 |
What Can Digitization Do For Formulated Product Innovation and Development? JL McDonagh, WC Swope, RL Anderson, MA Johnson, DJ Bray Polymer International, 2020 | 13 | 2020 |
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 | 13 | 2017 |
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), 1-8, 2015 | 7 | 2015 |
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 | 5 | 2022 |
Bringing computational science to the public JL McDonagh, D Barker, RG Alderson SpringerPlus 5, 1-9, 2016 | 4 | 2016 |
3. In Silico methods to predict solubility JL McDonagh, JBO Mitchell, DS Palmer, RE Skyner Solubility in Pharmaceutical Chemistry, 71–112, 2020 | 3 | 2020 |
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 | 3 | 2018 |
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 | 3 | 2016 |