Applications of quantum mechanical continuum solvation models to the study of molecular properties and spectroscopic features of molecular solutes in different environments

Sunday, December 7, 2008 - 3:10pm - 3:50pm
EE/CS 3-180
Benedetta Mennucci (Università di Pisa)
Examples of application of QM continuum models to the study of solvent effects on molecular properties and spectroscopies are presented and discussed together with their generalizations to hybrid continuum/discrete approaches in which the presence of specific interactions (e.g. solute-solvents H-bonds) is explicitly taken into account by including some solvent molecules strongly interacting with the solute.