Quantum chemistry of the excited state: recent trends in methods developments and applications
Published:03 Sep 2018
M. Navarrete-Miguel, J. Segarra-Martí, A. Francés-Monerris, A. Giussani, P. Farahani, B. Ding, ... D. Roca-Sanjuán, in Photochemistry: Volume 46, ed. A. Albini and S. Protti, The Royal Society of Chemistry, 2018, vol. 46, pp. 28-77.
Download citation file:
Advances (2016–2017) in Quantum Chemistry of the Excited State (QCEX) are presented in this book chapter focusing firstly on developments of methodology and excited-state reaction-path computational strategies and secondly on the applications of QCEX to study light–matter interaction in distinct fields of biology, (nano)-technology, medicine and the environment. We highlight in this contribution developments of static and dynamic electron-correlation methods and methodological approaches to determine dynamical properties, recent examples of the roles of conical intersections, novel DNA spectroscopy and photochemistry findings, photo-sensitisation mechanisms in biological structures and the current knowledge on chemi-excitation mechanisms that give rise to light emission (in the chemiluminescence and bioluminescence phenomena).