Description 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.
Audience
Computational and theoretical chemists as well as photochemists, photobiologists, material scientists, students and engineers in photochemistry, photobiology and photophysics
Contents I. Computational Photochemistry (M. Olivucci, A. Sinicropi).
II. Ab initio Methods for Excited States (M. Merchan,
L. Serrano-Andres).
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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