Automatic and Systematic Atomistic Simulations in the MedeA® Software Environment: Application to EU-REACH
This work demonstrates the systematic prediction of thermodynamic properties for batches of thousands of molecules using automated procedures. This is accomplished with newly developed tools and functions within the Material Exploration and Design Analysis (MedeA®) software environment, which handle...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2015-03-01
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| Series: | Oil & Gas Science and Technology |
| Online Access: | http://dx.doi.org/10.2516/ogst/2014041 |