Computational prediction of organic crystal thermodynamics using molecular dynamics
Computation predictions of organic crystal structure and thermodynamics are essential for material design, crystal engineering and drug development. However, accurate computational tools for organic crystal thermodynamics calculations are lacking, and experimental data set for validation of computat...
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| Format: | Others |
| Language: | English |
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University of Iowa
2015
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| Online Access: | https://ir.uiowa.edu/etd/1721 https://ir.uiowa.edu/cgi/viewcontent.cgi?article=5773&context=etd |