Chapter Four

Computational Studies of Environmental Effects and Their Interplay With Experiment

B. Mennucci1, S. Caprasecca and C.A. Guido     University of Pisa, Pisa, Italy1 Corresponding author: E-mail: benedetta.mennucci@unipi.it 

Abstract

Nowadays, computational techniques have become useful interpretative and predictive tools to investigate environmental effects on properties and processes in supramolecular systems of increasing complexity. The purpose of this chapter is to show the capabilities of such techniques, focussing particularly on the simulation of spectroscopic properties, since they allow a direct comparison between calculated and experimental data. Moreover, the computation of the spectroscopic response permits an analysis of the ...

Get Advances in Physical Organic Chemistry now with O’Reilly online learning.

O’Reilly members experience live online training, plus books, videos, and digital content from 200+ publishers.