* Demonstrates techniques that can be used in the computer-aided design of novel photo responsive materials
* Written by experts in computational photochemistry
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).
- No. of pages: 368
- Language: English
- Copyright: © Elsevier Science 2005
- Published: October 20, 2005
- Imprint: Elsevier Science
- eBook ISBN: 9780080455198
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