Recent method developments and applications in computational

Daniel Roca-Sanjuan, Ignacio Fdez. Galvan,  

This review summarises and discusses the advances of computational photochemistry in 2012 and 2013 in both methodology and applications fields. The methodological developments of models and tools used to study and simulate non-adiabatic processes are highlighted. These developments can be summarised as assessment studies, new methods to locate conical intersections, tools for representation, interpretation and visualisation, new computational approaches and studies introducing simpler models to rationalise the quantum dynamics near and in the conical intersection. The applied works on the topics of photodissociation, photostability, photoisomerisations, proton/charge transfer, chemiluminescence and bioluminescence are summarised, and some illustrative examples of studies are analysed in more detail, particularly with reference to photostability and chemi/ bioluminescence. In addition, theoretical studies analysing solvent effects are also considered. We finish this review with conclusions and an outlook on the future. 

In the previous two volumes of this book series, we already introduced the main concepts related to photochemistry (also called chemistiy of the excited states), mainly focusing on those aspects that are relevant for the computational studies. Due to the complexity, diversity and short life of excited states, experiments by themselves cannot give the details of the reaction mechanism without assistance. However, computational 

In another study West and Windus assessed the ability of the ORMAS method to provide reliable gradients and NAC vectors around a CIX. 

1 SA-CAS(6.6). MRCISD and SA-REKS So and Si energy profiles (in kcal mol along minimum energy path. [Reproduced from J. Chem. Theory Comput. 2012, 9, 284.1 

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Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence... 

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