A comparison of methods for theoretical photochemistry: Applications, successes and challenges

Nicholas S. Hill, Michelle L. Coote

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

3 Citations (Scopus)

Abstract

Herein we highlight recent studies and active areas of interest in the ongoing challenge to model photochemical processes in a wide variety of molecules. We also discuss recent significant methodological improvements and developments that may aid future investigations. Studies using the wide range of techniques available in modern electronic structure software packages have been included, with their successes and shortcomings forming part of the discussion. This study should therefore aid in the design of future computational studies.

Original languageEnglish
Title of host publicationAnnual Reports in Computational Chemistry
EditorsDavid A. Dixon
PublisherElsevier Ltd
Chapter7
Pages203-285
Number of pages83
ISBN (Electronic)9780128171202
ISBN (Print)9780128171196, 0128171197
DOIs
Publication statusPublished - 2019
Externally publishedYes

Publication series

NameAnnual Reports in Computational Chemistry
Volume15
ISSN (Print)1574-1400
ISSN (Electronic)1875-5232

Keywords

  • Excited states
  • Multireference methods
  • Photochemistry
  • Spectroscopy
  • TD-DFT

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