The Effective Molecular Method (EMO) Method

We have developed a method that allows us to separate the solute and solvent orbtials within a liquid system.


Research Highlights

  • Sept 2013 Tricia gave an invited talk at the CPMD 2013 conference in Leipzig, Germany. She discussed the application of the EMO method to aqueous chloride solvation"
  • July 2013 Ling's article has been selected by PCCP as a hot article for the week July 8-12 (link to the paper which is open-access so anyone can read it!)

Publications

  • doi Linking electronic and molecular structure: Insight into aqueous chloride solvation, Ling Ge, Leonardo Bernasconi and Patricia Hunt PCCP, 2013, Vol 15, 13169-13183.
  • doi On the position of the highest occupied molecular orbital in aqueous solutions of simple ions Patricia Hunt and Michiel Sprik, Chem. Phys. Chem, 2005, Vol 6, Iss. (9), 1805-1808.
  • doi Thermal versus Electronic Broadening in the Density of States of Liquid Water, Patricia Hunt, Rudolphe Vuilleumier and Michiel Sprik, Chem. Phys. Lett, 2003, Vol 376 Iss. (1-2), 68-74.
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