Conical Intersections Theory Computation And Experiment
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Conical Intersections Theory Computation And Experiment
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Author : Michael S Schuurman
language : en
Publisher: World Scientific
Release Date : 2011-11-04
Conical Intersections Theory Computation And Experiment written by Michael S Schuurman and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-11-04 with Science categories.
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.
Conical Intersections
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Author : Wolfgang Domcke
language : en
Publisher: World Scientific
Release Date : 2004
Conical Intersections written by Wolfgang Domcke and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with Science categories.
This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.
Density Functional Methods For Excited States
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Author : Nicolas Ferré
language : en
Publisher: Springer
Release Date : 2015-08-26
Density Functional Methods For Excited States written by Nicolas Ferré and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-26 with Science categories.
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students
Applications Of Quantum Dynamics In Chemistry
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Author : Fabien Gatti
language : en
Publisher: Springer
Release Date : 2017-09-05
Applications Of Quantum Dynamics In Chemistry written by Fabien Gatti and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-09-05 with Science categories.
This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization. Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader. The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material. This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations.
Molecular Quantum Dynamics
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Author : Fabien Gatti
language : en
Publisher: Springer Science & Business Media
Release Date : 2014-04-09
Molecular Quantum Dynamics written by Fabien Gatti and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-04-09 with Science categories.
This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.
Handbook Of Molecular Plasmonics
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Author : Fabio Della Sala
language : en
Publisher: CRC Press
Release Date : 2013-08-13
Handbook Of Molecular Plasmonics written by Fabio Della Sala and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-08-13 with Technology & Engineering categories.
While several reviews and books on surface nanophotonics and fluorescence spectroscopy are available, an updated focus on molecular plasmonics, including both theoretical methods and experimental aspects, is still lacking. This handbook is a comprehensive overview on the physics of the plasmon–emitter interaction, ranging from electromagnetism to quantum mechanics, from metal-enhanced fluorescence to surface-enhanced Raman scattering, from optical microscopy to synthesis of metal nanoparticles, filling the gap in the literature of this merging field. It allows experimentalists to have a solid theoretical reference at a different level of accuracy, and theoreticians to find new stimuli for novel computational methods and emerging applications.
Handbook Of Aggregation Induced Emission Volume 1
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Author : Youhong Tang
language : en
Publisher: John Wiley & Sons
Release Date : 2022-04-04
Handbook Of Aggregation Induced Emission Volume 1 written by Youhong Tang and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-04-04 with Science categories.
Der erste Band des ultimativen Referenzwerks zur Wissenschaft und Anwendung aggregationsinduzierter Emissionen Im Handbook of Aggregation-Induced Emission werden grundlegende und erweiterte Themen der aggregationsinduzierten Emissionen sowie innovative Entwicklungen in diesem Bereich dargestellt, einem wichtigen, interdisziplinären Forschungsbereich, in dem über die letzten zwanzig Jahre zahlreiche Fortschritte und Erfolge erzielt wurden. Die drei Bände des Werks vermitteln den Leserinnen und Lesern eine umfassende, aufschlussreiche Sichtweise, die für neue und erfahrene Forscher auf dem Gebiet der aggregationsinduzierten Emissionen verständlich ist. In diesem ersten der drei Bände geben die Herausgeber einen Überblick über das Gebiet der aggregationsinduzierten Emissionen und legen dabei den Schwerpunkt auf die Grundlagen der verschiedenen Felder, die zu diesem Fachgebiet gehören, wie kristallisationsinduzierte Emissionen, Phosphoreszenz bei Raumtemperatur, aggregationsinduzierte verzögerte Fluoreszenz usw. Es werden die neuen Eigenschaften von Materialien betrachtet, die durch molekulare Aggregate entstehen. Darüber hinaus enthält dieser Band: * Eine umfassende Einführung in das mechanistische Verständnis der Bedeutung der Molekularbewegung für aggregationsinduzierte Emissionen * Eine Betrachtung des Mechanismus der aggregationsinduzierten Emissionen auf molekularer Ebene * Praktische Erörterungen der aggregationsinduzierten Emissionen aufgrund der Einschränkung der Doppelbindungsrotation im angeregten Zustand sowie der durch Clusterbildung ausgelösten Emissionen Dieses dreibändige Werk ist ideal für Forscher im akademischen Bereich, die sich mit aggregationsinduzierten Emissionen befassen, es richtet sich aber auch an Fachleute und Studierende in den Bereichen Photophysik, Photochemie, Materialwissenschaft, optoelektronische Materialien, synthetische organische Chemie, makromolekulare Chemie, Polymerwissenschaft und Biowissenschaften.
Advances In Multi Photon Processes And Spectroscopy Vol 21
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Author : Yuichi Fujimura
language : en
Publisher: World Scientific
Release Date : 2013-12-12
Advances In Multi Photon Processes And Spectroscopy Vol 21 written by Yuichi Fujimura and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-12-12 with Science categories.
This volume presents recent progress and perspectives in multi-photon processes and spectroscopy of atoms, ions, molecules and solids. The subjects in the series cover the experimental and theoretical investigations in the interdisciplinary research fields of natural science including chemistry, physics, bioscience and material science.This volume is the latest volume in a series that is a pioneer in compiling review articles of nonlinear interactions of photons and matter. It has made an essential contribution to the development and promotion of the related research fields. In view of the rapid growth in multi-photon processes and multi-photon spectroscopy, care has been taken to ensure that the review articles contained in the series are readable not only by active researchers but also those who are not yet experts but intend to enter the field.
Time Dependent Density Functional Theory
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Author : Chaoyuan Zhu
language : en
Publisher: CRC Press
Release Date : 2022-12-29
Time Dependent Density Functional Theory written by Chaoyuan Zhu and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-12-29 with Science categories.
In recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems. This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.
Contemporary Carbene Chemistry
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Author : Robert A. Moss
language : en
Publisher: John Wiley & Sons
Release Date : 2013-11-25
Contemporary Carbene Chemistry written by Robert A. Moss and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-25 with Science categories.
Presents the most innovative results in carbene chemistry, setting the foundation for new discoveries and applications The discovery of stable carbenes has reinvigorated carbene chemistry research, with investigators seeking to develop carbenes into new useful catalysts and ligands. Presenting the most innovative and promising areas of carbene research over the past decade, this book explores newly discovered structural, catalytic, and organometallic aspects of carbene chemistry, with an emphasis on new and emerging synthetic applications. Contemporary Carbene Chemistry features contributions from an international team of pioneering carbene chemistry researchers. Collectively, these authors have highlighted the most interesting and promising areas of investigation in the field. The book is divided into two parts: Part 1, Properties and Reactions of Carbenes, explores new findings on carbene stability, acid-base behavior, and catalysis. Carbenic structure and reactivity are examined in chapters dedicated to stable carbenes, carbodicarbenes, carbenes as guests in supramolecular hosts, tunneling in carbene and oxacarbene reactions, and ultrafast kinetics of carbenes and their excited state precursors. Theoretical concerns are addressed in chapters on computational methods and dynamics applied to carbene reactions. Part 2, Metal Carbenes, is dedicated to the synthetic dimensions of carbenes, particularly the reactions and catalytic properties of metal carbenes. The authors discuss lithium, rhodium, ruthenium, chromium, molybdenum, tungsten, cobalt, and gold. All the chapters conclude with a summary of the current situation, new challenges on the horizon, and promising new research directions. A list of key reviews and suggestions for further reading also accompanies every chapter. Each volume of the Wiley Series on Reactive Intermediates in Chemistry and Biology focuses on a specific reactive intermediate, offering a broad range of perspectives from leading experts that sets the stage for new applications and further discoveries.