Computational Modelling of Electronic Excited State provides a comprehensive overview of computational photochemistry and photophysics, including both static and dynamic approaches, focusing on the challenges and state-of-the-art of the development of original methods for the treatment of electronically excited states, both in a density functional theory and wave function framework. Despite their widespread presence and their fundamental importance, precise characterization at a molecular and electronic level of the underlining mechanisms remains challenging at both an experimental and theoretical level. This book provides an exhaustive description of the approaches and methods used to describe, with in silico approaches, complex photochemical and photophysical processes in complex environments, ranging from biology to material science. Parts I to III are devoted to methodological development, reviewing, and explaining the basic principles behind currently used approaches, whilst highlighting their strengths and weaknesses to guide early-stage researchers in choosing the most suitable approach to take. They tackle the key questions: What is the validity of method X and in which case can it be used? Which method will be most likely available going forwards? The book also provides novel critical discussion of emerging approaches gaining traction, such as machine learning and quantum computing. Parts IV and V of the book then critically present applications involving different domains and different time scales, clearly presenting the possibilities offered by molecular modelling and simulation to describe photochemistry and photophysics. The questions posed here are: Which method is available for the problem Y involving the Z time scale? How can I use method X for my specific problem? Practical considerations feature throughout, involving specific examples to show where some approaches are useful (or not suitable) and advising on the most profitable use of HPC resources and compatibility. Applications belonging to the domain of nanoscience, plasmonic, and photobiology are presented and critically discussed to show the maturity of the field and the capacity of in silico approaches to answer to key chemical (and biological) questions. Computational Modelling of Electronic Excited State will be an invaluable resource for computational and experimental-oriented researchers working in the field of molecular modelling and simulations, with a specific interest in photo-induced phenomena, as well as graduate students and post-doctoral fellows who want to familiarize themselves with the concepts and applications of theoretical photochemistry. In addition, experimentalists working in the field of time-resolved spectroscopy, photobiology, and photochemistry will benefit from understanding the concepts outlined in the book.

Gives a comprehensive overview of the main methods for excited states including dynamic and static approaches, including a focus on emerging strategies which have been previously under explained and reviewed

Describes a wide range of applications coming from chemistry, materials science and biology and spanning different spatial and temporal scales

Presents novel topics including attosecond photochemistry and machine learning approaches

Provides the reader with the capacity to properly choose the most suitable method for a specific problem via extended review of methodological development, applications, and perspectives on future directions

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