Authors: Denis Jacquemin | Lluı́s Blancafort | Young Min Rhee
Source: ChemPhotoChem (article, 2019-08-23)
Field: Materials Science — Materials Chemistry

Computational Photochemistry Continuing developments in novel theories and new algorithms paired with still fast-growing computational resources have brought various new possibilities toward understanding diverse photo-induced molecular processes. Understanding photochemistry inevitably involves handling electronically excited states, whose treatment is still a challenging task for both experimentalists and theoreticians. Thus, theoretical endeavours have striven to gain new insights by applying computational techniques to understand experimental observations, in addition to the development of novel tools. This special issue of ChemPhotoChem is dedicated to the field of Computational Photochemistry with a collection of papers that offers a broad overview of the state-of-the-art in the field with such endeavours. The issue covers some of the current trends, hot topics, and the key challenges that will probably drive future developments in the area. On the application-oriented side, the issue includes papers that show a wide variety of subjects that illustrate not only the richness and diversity of the field but also the versatilities of many readily available theoretical tools towards accurately tackling both photophysical and photochemical problems. Indeed, many papers study classic photochemical molecules and reactions, and it is exciting to see that computational photochemistry is able to find answers for many complicated problems. A huge interest in emissive compounds, both fluorescent and phosphorescent, can also be clearly identified. Designing new systems with improved optical properties will surely be particularly important for future applications, and some examples of this research line already appear in the present issue. It is also pleasing to see that applications extend to photobiology in several contributions. Similarly, methodology-oriented works illustrate some of the latest efforts, such as the development of new ways to treat excited states and to account for the environment. In addition, how to interpret calculations in a chemically intuitive manner is discussed together with the ongoing search for establishing a hierarchy of methods. To conclude, the guest editors wish to warmly thank all of the authors who have contributed to this vivid and exciting showcase. Developments and applications of computational photochemistry tools have massively expanded in recent years, and we are sure that there are quite many important topics that have not been touched upon on this special issue. In this regard, we are tempted to speculate about the research directions which are less represented here but may appear more strongly in a future special issue. We would dare to mention: a) The use of chemoinformatics and machine learning techniques for designing new systems with desired properties; and b) the application of computational photochemistry approaches to studying materials systems. We look forward to following new developments of this active field in the coming years. Denis Jacquemin received his Ph.D. in Chemistry from the University of Namur in 1998, before moving to the University of Florida for his postdoctoral stay. He is currently full Professor at the University of Nantes (France). His research is focused on modelling electronically excited-state processes in organic and inorganic dyes, as well as photochromes using a large panel of ab initio approaches. He is the author of more than 500 papers. He has been an ERC grantee (2011–2016), member of Institut Universitaire de France (2012–2017) and received the WATOC's Dirac Medal (2014). Lluís Blancafort obtained a Ph.D. in organic chemistry from the University of Würzburg in 1996. After a post-doctoral stay at the group of M. A. Robb at King's College London, he became associate professor at the Institute of Computational Chemistry and Catalysis of the University of Girona. His main research interest is the simulation and mechanistic explanation of excited-state processes, focusing on the role of extended conical intersection seams. Recent highlights include a photochemical picture for photocatalysis on semiconductor surfaces and mechanisms for aggregation-induced emission, together with extensive work on the photochemistry and photophysics of DNA components. Young Min Rhee obtained his Ph.D. degree at Stanford University (advisor Prof. Vijay Pande) in 2005. After working as a postdoctoral researcher at the University of California, Berkeley (advisor Prof. Martin Head-Gordon), he joined the faculty of the Department of Chemistry at Postech in Korea. After nine years as an independent researcher, he moved to KAIST where he became a full professor in 2019. His main research interest lies on studying excited state dynamics of complex systems and developing new luminescent molecules. Computer science ; Field (mathematics) ; Variety (cybernetics) ; Biochemical engineering ; Nanotechnology ; Data science ; Management science ; Artificial intelligence ; Engineering ; Materials science ; Mathematics Photochromic and Fluorescence Chemistry ; Radical Photochemical Reactions ; Photochemistry and Electron Transfer Studies