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List of works by James L. McDonagh

A review of methods for the calculation of solution free energies and the modelling of systems in solution

scientific article

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

scientific article published on 17 October 2016

Bringing computational science to the public

scientific article

Challenge to Reconcile Experimental Micellar Properties of the CnEm Nonionic Surfactant Family

scientific article published on 07 February 2019

Enzyme informatics.

scientific article published on January 2012

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

scientific article published on 9 August 2012

Improving Performance and Energy Efficiency on OpenPower Systems Using Scalable Hardware-Software Co-design

scientific article published in 2018

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms.

scientific article published on 6 December 2017

Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning

Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation.

scientific article published on 20 July 2015

Quantifying Electron Correlation of the Chemical Bond

scientific article published on 12 April 2017

The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

scientific article published on 2 November 2017

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules

scientific article (publication date: 24 March 2014)

University-level practical activities in bioinformatics benefit voluntary groups of pupils in the last 2 years of school

article by Daniel Barker et al published 28 October 2015 in International Journal of STEM Education

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

scientific article published on 27 September 2019

What Can Digitization Do For Formulated Product Innovation and Development

scientific article published on 31 January 2020

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