Ab initio investigation of photochemical reaction mechanisms: From isolated molecules to complex environments

Igor Schapiro*, Patrick Zakhia El-Khoury, Massimo Olivucci

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

This chapter focuses on the computational investigations of light-induced chemical reactions in different systems ranging from organic molecules in vacuo to chromophores in complex protein environments. The aim is to show how the methods of computational photochemistry can be used to attain a molecular-level understanding of the mechanisms of photochemical and photophysical transformations. Following a brief introduction to the field, the most frequently used quantum chemical methods for mapping excited state potential energy surfaces and for studying the mechanism of photochemical reactions in isolated molecules are outlined. In the following sections, such methods and concepts are further developed to allow the investigation of photo-induced reactions in solution and in the protein environment.

Original languageAmerican English
Title of host publicationHandbook of Computational Chemistry
PublisherSpringer International Publishing
Pages1943-1994
Number of pages52
ISBN (Electronic)9783319272825
ISBN (Print)9783319272818
DOIs
StatePublished - 1 Jan 2017
Externally publishedYes

Bibliographical note

Publisher Copyright:
© Springer International Publishing Switzerland 2017.

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