Concepedia

James L. McDonagh

JL

14

Publications

569

Citations

13

H-Index

2012

Active since

Affiliations

University of Manchester(Current)

University of St Andrews

Czech Academy of Sciences, Institute of Biotechnology

University of Strathclyde

IBM Research - Ireland

James L. McDonagh is an author at University of Manchester specializing in engineering, computational chemistry, and chemistry.

Top concepts

EngineeringComputational ChemistryChemistryMachine LearningPhysical ChemistryBiophysicsData SciencePhysicsNatural SciencesQuantum Chemistry

Publications per year

2012–2023

14

Publications

14

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

David Scott Palmer, James L. McDonagh, John B. O. Mitchell et al. · Journal of Chemical Theory and Computation · 2012 · 104 citations · Full text

Intrinsic Aqueous Solubility, Crystalline Druglike Molecules, Chemical Thermodynamics +13

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

James L. McDonagh, Neetika Nath, Luna De Ferrari et al. · Journal of Chemical Information and Modeling · 2014 · 90 citations · Full text

Engineering, Machine Learning, Machine Learning Models +19

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields

James L. McDonagh, Ardita Shkurti, David J. Bray et al. · Journal of Chemical Information and Modeling · 2019 · 56 citations

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

James L. McDonagh, Arnaldo F. Silva, Mark A. Vincent et al. · Journal of Chemical Theory and Computation · 2017 · 47 citations · Full text

Quantifying Electron Correlation of the Chemical Bond

James L. McDonagh, Arnaldo F. Silva, Mark A. Vincent et al. · The Journal of Physical Chemistry Letters · 2017 · 44 citations · Full text

Quantum Science, Electron Correlation, Engineering +14

Rows per page

1–5 of 14