Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules
Published:23 Sep 2016
D. Roca-Sanjuán, A. Francés-Monerris, I. F. Galván, P. Farahani, R. Lindh, and Y. Liu, in Photochemistry: Volume 44, ed. A. Albini and E. Fasani, The Royal Society of Chemistry, 2016, vol. 44, pp. 16-60.
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Recent advances (2014–2015) in computational photochemistry and chemiluminescence derive from the development of theory and from the application of state-of-the-art and new methodology to challenging electronic-structure problems. Method developments have mainly focused, first, on the improvement of approximate and cheap methods to provide a better description of non-adiabatic processes, second, on the modification of accurate methods in order to decrease the computation time and, finally, on dynamics approaches able to provide information that can be directly compared with experimental data, such as yields and lifetimes. Applications of the ab initio quantum-chemistry methods have given rise to relevant findings in distinct fields of the excited-state chemistry. We briefly summarise, in this chapter, the achievements on photochemical mechanisms and chemically-induced excited-state phenomena of interest in biology and nanotechnology.