Modeling solvation phenomena with quantum chemistry

  • Jacquemin, Denis (PI)
  • Perpete, Eric (PI)
  • Preat, Julien (Researcher)

Project: Research

Project Details

Description

We aim at a better modeling of solvation effects on structures and spectroscopic properties (vibrational and electronic) of organic compounds. A comparison between several continuum and discrete approaches is performed, e.g. for the simulation of the microhydration.
AcronymQC-Solv
StatusFinished
Effective start/end date1/01/0531/12/12

Keywords

  • Solvation
  • microhydration
  • continuum models