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Computational Photochemistry, Volume 16 : Volume 16 - Massimo Olivucci

Computational Photochemistry, Volume 16

Volume 16

Hardcover Published: 1st November 2005
ISBN: 9780444521101
Number Of Pages: 368

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Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a branch of computational chemistry that deals with the properties and reactivity of photoexcited molecules, the book also provides insight into the conceptual and methodological research lines in computational photochemistry. Packed with examples of applications of modelling of basic photochemical reactions and the computer-aided development of novel materials in the field of photodegradation (paints), photoprotection (sunscreens), color regulation (photochromic devices) and fluorescent probes, this book is particularly useful to anyone interested in the effect of light on molecules and materials.
* Provides an overview of computational photochemistry, dealing with principles and applications
* Demonstrates techniques that can be used in the computer-aided design of novel photo responsive materials
* Written by experts in computational photochemistry

Forewordp. ix
Prefacep. xiii
Computational Photochemistryp. 1
Ab initio Methods for Excited Statesp. 35
Density Functional Methods for Excited States: Equilibrium Structure and Electronic Spectrap. 93
Electronic and Vibronic Spectra of Molecular Systems: Models and Simulations based on Quantum Chemically Computed Molecular Parametersp. 129
Semiclassical Nonadiabatic Trajectory Computations In Photochemistry: Is The Reaction Path Enough To Understand A Photochemical Reaction Mechanism?p. 171
Computation of Photochemical Reaction Mechanisms in Organic Chemistryp. 191
Computation of Reaction Mechanisms and Dynamics in Photobiologyp. 225
Development of Theory with Computationp. 255
Calculations of Electronic Spectra of Transition Metal Complexesp. 279
Perspectives in Calculations on Excited State in Molecular Systemsp. 317
Indexp. 349
Table of Contents provided by Ingram. All Rights Reserved.

ISBN: 9780444521101
ISBN-10: 0444521100
Series: Theoretical and Computational Chemistry
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 368
Published: 1st November 2005
Publisher: Elsevier Science & Technology
Country of Publication: GB
Dimensions (cm): 24.0 x 16.5  x 2.03
Weight (kg): 0.81
Edition Number: 16