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Computational Methods in Photochemistry

Editat de Andrei G. Kutateladze
en Limba Engleză Paperback – 19 sep 2019
Addressing critical aspects of computational modeling in photochemistry, Molecular Methods in Photochemistry is designed to familiarize researchers and practitioners with state-of-the-art computational methods to predict the reactivity of excited molecules. It provides practical guidelines and examples for the modeling of excited states and describes some of the latest approaches in the computational modeling of photochemistry in solutions and constrained media.

Presents research from experts in the top tiers of computational chemistry and photochemistry including chapters by recognized specialists such as Howard Zimmerman, Josef Michl, Matthew Platz, Nina Gritsan, Weston Borden, Mike Robb, Michael Bearpark, Maccimo Olivucci, Martin Klessinger, Frank Weinhold, Todd Martinez, and others.


While the issue of excited states is discussed in specialized computational series, these books address issues of organic photochemistry sparsely. There has been, until now, no volume specifically devoted to the computational methods in photochemistry with an emphasis on organic photochemistry.
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Specificații

ISBN-13: 9780367392918
ISBN-10: 0367392917
Pagini: 517
Dimensiuni: 152 x 229 x 33 mm
Greutate: 0.45 kg
Ediția:1
Editura: CRC Press
Colecția CRC Press

Public țintă

Professional Practice & Development

Cuprins

Some Theoretical Applications in Organic Photochemistry. Excited State and Open Shell Examples. Computational Investigation of Photochemical Reaction Mechanisms. Spin-Orbit Coupling. Photochemistry from First Principles and Direct Dynamics. The Study of Nitrenes by Theoretical Methods. Semiempirical MR-CI Calculations for Organic Photoreactions. Natural Bond Orbital Analysis of Photochemical Excitation, with Illustrative Applications to Vinoxy Radical. A Theoretical Approach to Solid State Organic Photochemistry; Mechanistic and Exploratory Organic Photochemistry.

Descriere

A concentrated source for the most recent computational methods as applied to organic photochemistry, this guide The book contains a historical perspective on the development of early semi-quantitative and quantitative methods in organic photochemistry.