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

Igor Schapiro, Patrick Zakhia El-Khoury, Massimo Olivucci

نتاج البحث: فصل من :كتاب / تقرير / مؤتمرفصلمراجعة النظراء

ملخص

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.

اللغة الأصليةإنجليزيّة أمريكيّة
عنوان منشور المضيفHandbook of Computational Chemistry
الصفحات1943-1994
عدد الصفحات52
رقم المعيار الدولي للكتب (الإلكتروني)9783319272825
المعرِّفات الرقمية للأشياء
حالة النشرنُشِر - 1 يناير 2017
منشور خارجيًانعم

All Science Journal Classification (ASJC) codes

  • !!General Chemistry
  • !!General Engineering
  • !!General Computer Science
  • !!General Biochemistry, Genetics and Molecular Biology
  • !!General Agricultural and Biological Sciences
  • !!General Medicine
  • !!General Mathematics

بصمة

أدرس بدقة موضوعات البحث “Ab initio investigation of photochemical reaction mechanisms: From isolated molecules to complex environments'. فهما يشكلان معًا بصمة فريدة.

قم بذكر هذا