Chemical space analysis and property prediction for carbon capture solvent molecules
- James L. McDonagh
- Stamatia Zavitsanou
- et al.
- 2024
- Digital Discovery
Publications
7 results for James L McDonagh
Developing semi-empirical water model for efficiently simulating temperature-dependent chemisorption of CO2 in amine solvents
- Binquan Luan
- James L. McDonagh
- 2024
- Physical Chemistry Chemical Physics
MDLab: AI frameworks for carbon capture and battery materials
- Bruce Elmegreen
- Hendrik F. Hamann
- et al.
- 2023
- Frontiers in Environmental Science
Fast, Transparent, and High-Fidelity Memoization Cache-Keys for Computational Workflows
- Vassilis Vassiliadis
- Michael A. Johnston
- et al.
- 2022
- SCC 2022
What can digitisation do for formulated product innovation and development?
- James L McDonagh
- William C. Swope
- et al.
- 2020
- Polymer International
Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields
- James L McDonagh
- Ardita Shkurti
- et al.
- 2019
- J. Chem. Inf. Model.
Challenge to reconcile experimental micellar properties of the cnem nonionic surfactant family
- William C. Swope
- Michael Johnston
- et al.
- 2019
- Journal of Physical Chemistry B