Computational Methods in Photochemistry PDF Download
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Author: Andrei G. Kutateladze
Publisher: CRC Press
ISBN: 1420030582
Category : Science
Languages : en
Pages : 530
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Book Description
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 describ
Author: Andrei G. Kutateladze
Publisher: CRC Press
ISBN: 1420030582
Category : Science
Languages : en
Pages : 530
Get Book Here
Book Description
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 describ
Author: Massimo Olivucci
Publisher: Elsevier
ISBN: 0080455190
Category : Science
Languages : en
Pages : 369
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Book 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.* 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
Author: Maurizio Persico
Publisher: Springer
ISBN: 3319899724
Category : Science
Languages : en
Pages : 267
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Book Description
This book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics. The focus is from a theoretical perspective and highlights excited state dynamics. The authors, experienced lecturers, describe the main concepts in photochemical and photophysical processes that are used as a basis to interpret classical steady-state experimental results (essentially product branching ratios and quantum yields) and the most advanced time-resolved techniques. A significant portion of the content is devoted to the computational techniques present in quantum chemistry and molecular dynamics.With its short summaries, questions and exercises, this book is aimed at graduate students, while its theoretical focus differentiates it from most introductory textbooks on photochemistry.
Author: Karen J. Maes
Publisher:
ISBN: 9781612095066
Category : Photochemistry
Languages : en
Pages : 0
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Book Description
This book presents current research in the study of photochemistry, including novel electron-transfer three-component visible light photoinitiating systems; photolabile molecules as light-activated switches to control biomolecular and biomaterial properties; organic photochemistry with computational methods; photoinduced transformation processes in surface waters and photochemical processes in needles of over-wintering evergreen conifers.
Author: Yoshihisa Inoue
Publisher: CRC Press
ISBN: 0203026349
Category : Medical
Languages : en
Pages : 700
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Book Description
Control of molecular chirality is central to contemporary chemistry, biology, and materials-related areas. Chiral photochemistry employs molecular and supramolecular chiral interactions in the electronically excited state to induce molecular chirality, providing new and versatile strategies and surprising results unattainable by conventional therma
Author: Angelo A. Lamola
Publisher:
ISBN:
Category : Chemistry, Organic
Languages : en
Pages : 402
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Book Description
Author: Wolfgang Domcke
Publisher: World Scientific
ISBN: 9814313440
Category : Science
Languages : en
Pages : 769
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Book Description
The concept of adiabatic electronic potential-energy surfaces, defined by the Born?Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.
Author: L.A. Curtiss
Publisher: Springer Science & Business Media
ISBN: 1402021178
Category : Technology & Engineering
Languages : en
Pages : 381
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Book Description
As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other “layering” methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.
Author: Axel G. Griesbeck
Publisher: CRC Press
ISBN: 1439811814
Category : Medical
Languages : en
Pages : 943
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Book Description
This title includes research from experts in organic chemistry & many other disciplines. There are sections on new terminology, the usefulness of particular reactions & experimental details.
Author: Andrei G. Kutateladze
Publisher: CRC Press
ISBN: 9781420030587
Category : Science
Languages : en
Pages : 540
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Book Description
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 describ
