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

Igor Schapiro, Patrick Zakhia El-Khoury, Massimo Olivucci

פרסום מחקרי: פרק בספר / בדוח / בכנספרקביקורת עמיתים

תקציר

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.

שפה מקוריתאנגלית אמריקאית
כותר פרסום המארחHandbook of Computational Chemistry
עמודים1943-1994
מספר עמודים52
מסת"ב (אלקטרוני)9783319272825
מזהי עצם דיגיטלי (DOIs)
סטטוס פרסוםפורסם - 1 ינו׳ 2017
פורסם באופן חיצוניכן

ASJC Scopus subject areas

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