Computational Photochemistry

Computational Photochemistry
Author: Massimo Olivucci
Publisher: Elsevier
Total Pages: 369
Release: 2005-10-20
Genre: Science
ISBN: 0080455190

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

Theoretical and Computational Photochemistry

Theoretical and Computational Photochemistry
Author: García Iriepa Cristina
Publisher: Elsevier
Total Pages: 520
Release: 2023-04-21
Genre: Medical
ISBN: 0323972225

Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. - Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts - Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies - Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes

Photochemistry

Photochemistry
Author: Maurizio Persico
Publisher: Springer
Total Pages: 267
Release: 2018-05-04
Genre: Science
ISBN: 3319899724

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.

Computational Methods in Photochemistry

Computational Methods in Photochemistry
Author: Andrei G. Kutateladze
Publisher: CRC Press
Total Pages: 530
Release: 2005-05-05
Genre: Science
ISBN: 1420030582

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

Frontiers in Chemistry: Rising Stars

Frontiers in Chemistry: Rising Stars
Author: Steve Suib
Publisher: Frontiers Media SA
Total Pages: 910
Release: 2020-04-17
Genre:
ISBN: 2889635805

The Frontiers in Chemistry Editorial Office team are delighted to present the inaugural “Frontiers in Chemistry: Rising Stars” article collection, showcasing the high-quality work of internationally recognized researchers in the early stages of their independent careers. All Rising Star researchers featured within this collection were individually nominated by the Journal’s Chief Editors in recognition of their potential to influence the future directions in their respective fields. The work presented here highlights the diversity of research performed across the entire breadth of the chemical sciences, and presents advances in theory, experiment and methodology with applications to compelling problems. This Editorial features the corresponding author(s) of each paper published within this important collection, ordered by section alphabetically, highlighting them as the great researchers of the future. The Frontiers in Chemistry Editorial Office team would like to thank each researcher who contributed their work to this collection. We would also like to personally thank our Chief Editors for their exemplary leadership of this article collection; their strong support and passion for this important, community-driven collection has ensured its success and global impact. Laurent Mathey, PhD Journal Development Manager

Photochemistry Volume 48

Photochemistry Volume 48
Author: Stefano Protti
Publisher: Royal Society of Chemistry
Total Pages: 495
Release: 2020-11-17
Genre: Science
ISBN: 183916140X

This volume combines reviews on the latest advances in photochemical research with specific topical highlights in the field. Starting with periodical reports of the recent literature on organic and computational aspects including reports on computational photochemistry and chemiluminescence of biological and nanotechnological molecules, photochemistry of alkenes, dienes and polyenes, aromatic compounds and oxygen-containing functions. The final chapter of this section is a review of industrial application of photochemistry from 2014 to 2019. Coverage continues with highlighted topics, in the second part, from ruthenium-caged bioactive compounds, advances in logically and light induced systems, developments of metal-free photocatalysts, photoresponsive organophosphorus materials and applications of photo-fragmentation in synthesis, photo-click chemistry and azo-based molecular photoswitches. This volume will again include a section entitled 'SPR Lectures on Photochemistry', a collection of examples for academic readers to introduce a photochemistry topic and precious help for students in photochemistry. Providing critical analysis of the topics, this book is essential reading for anyone wanting to keep up to date with the literature on photochemistry and its applications. "A certain amount of energy destroys the same amount of CO2 according to the whether it is administered continuously or intermittently. In order to rationalize this result there are two possibilities, either the destruction of CO2 further occurred in the dark periods, which would lead to the same form of energy storing form, or in the illuminated period the reaction goes at twice the rate." O. Warburg, Biochem. Z., 1919, 100, 230-270.

Computational Photocatalysis

Computational Photocatalysis
Author: Dmitri Kilin
Publisher:
Total Pages: 368
Release: 2021-02
Genre: Science
ISBN: 9780841235540

Photochemical reactions and the underlying photophysical principles play key roles in the rational design of efficient systems for energy conversion and storage. This volume on interfaces contains fundamental theory, computational models, and applications for real materials. Edited by experts with a deep knowledge of the community, the volume will be useful to computational chemists, materials scientists, physical chemists, and especially those working in energy and nanomaterials.

Computational Chemistry

Computational Chemistry
Author: Errol G. Lewars
Publisher: Springer Science & Business Media
Total Pages: 474
Release: 2007-05-08
Genre: Science
ISBN: 0306483912

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Conical Intersections

Conical Intersections
Author: Wolfgang Domcke
Publisher: World Scientific
Total Pages: 769
Release: 2011
Genre: Science
ISBN: 9814313440

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.