Computational Photochemistry 1st Edition by Massimo Olivucci ISBN 0444559620 978-0444559623

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Product details: 

ISBN 10:0444559620

ISBN 13:978-0444559623

Author:Massimo Olivucci 

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.

Table of contents: 

I. Computational Photochemistry (M. Olivucci, A. Sinicropi).
II. Ab initio Methods for Excited States (M. Merchán, L. Serrano-Andrés).
III. Density Functional Methods for Excited States: Equilibrium Structure and Electronic Spectra
(F. Furche, D. Rappoport).
IV. Electronic and Vibronic Spectra of Molecular Systems: Models and Simulations based on Quantum Chemically Computed Molecular Parameters (F. Negri, G. Orlandi).
V. Semiclassical Nonadiabatic Trajectory Computations In Photochemistry: Is The Reaction Path Enough To Understand A Photochemical Reaction Mechanism? (G.A. Worth et al.).
VI. Computation of Photochemical Reaction Mechanisms in Organic Chemistry (M. Garavelli et al.).
VII. Computation of Reaction Mechanisms and Dynamics in Photobiology (S. Olsen et al.).
VIII. Development of Theory with Computation (H. Zimmerman).
IX. Calculation of Electronic Spectra of Transition Metal Complexes (K. Pierloot).
X. Perspectives in Calculations on Excited State in Molecular Systems (B. Roos).

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Tags: Massimo Olivucci, Computational, Photochemistry