Investigating the accuracy of sublimation free energy prediction by ab initio and semi-empirical methods.

  • Palmer, David (Principal Investigator)
  • Fedorov, Maxim (Principal Investigator)
  • Mitchell, John (Academic)
  • van Mourik, Tanja (Academic)
  • McDonagh, James (Researcher)

Project: Research

Description

This project aims to investigate how accurately sublimation free energy (ΔGsub) of small to medium sized organic molecules can be predicted by theoretical methods. We plan to use ab initio calculations from CASTEP and CRYSTAL09 to compare with lattice simulations, the latter performed in-house. Our motivation for the project is to improve our ability to predict solution free energy (ΔGsolv) (and solubility) from a thermodynamic cycle.
StatusActive
Effective start/end date1/01/13 → …