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Quantum Chemistry and Dynamics of Excited States

Author: Leticia González

Publisher: John Wiley & Sons

Published: 2021-02-01

Total Pages: 52

ISBN-13: 1119417759

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Theoretical Chemistry for Electronic Excited States

Author: Michael A. Robb

Publisher: Royal Society of Chemistry

Published: 2018-03-02

Total Pages: 226

ISBN-13: 1782628649

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Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book is intended to provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.

Hydrogen Bonding and Transfer in the Excited State

Author: Ke-Li Han

Publisher: John Wiley & Sons

Published: 2011-03-16

Total Pages: 1229

ISBN-13: 1119972922

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This book gives an extensive description of the state-of-the-art in research on excited-state hydrogen bonding and hydrogen transfer in recent years. Initial chapters present both the experimental and theoretical investigations on the excited-state hydrogen bonding structures and dynamics of many organic and biological chromophores. Following this, several chapters describe the influences of the excited-state hydrogen bonding on various photophysical processes and photochemical reactions, for example: hydrogen bonding effects on fluorescence emission behaviors and photoisomerization; the role of hydrogen bonding in photosynthetic water splitting; photoinduced electron transfer and solvation dynamics in room temperature ionic liquids; and hydrogen bonding barrier crossing dynamics at bio-mimicking surfaces. Finally, the book examines experimental and theoretical studies on the nature and control of excited-state hydrogen transfer in various systems. Hydrogen Bonding and Transfer in the Excited State is an essential overview of this increasingly important field of study, surveying the entire field over 2 volumes, 40 chapters and 1200 pages. It will find a place on the bookshelves of researchers in photochemistry, photobiology, photophysics, physical chemistry and chemical physics.

Molecular Materials

Author: Duncan W. Bruce

Publisher: John Wiley & Sons

Published: 2011-04-04

Total Pages: 455

ISBN-13: 1119972957

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“... the book does an excellent job of putting together several different classes of materials. Many common points emerge, and the book may facilitate the development of hybrids in which the qualities of the “parents” are enhanced.” –Angew. Chem. Int. Ed. 2011 With applications in optoelectronics and photonics, quantum information processing, nanotechnology and data storage, molecular materials enrich our daily lives in countless ways. These materials have properties that depend on their exact structure, the degree of order in the way the molecules are aligned and their crystalline nature. Small, delicate changes in molecular structure can totally alter the properties of the material in bulk. There has been increasing emphasis on functional metal complexes that demonstrate a wide range of physical phenomena. Molecular Materials represents the diversity of the area, encapsulating magnetic, optical and electrical properties, with chapters on: Metal-Based Quadratic Nonlinear Optical Materials Physical Properties of Metallomesogens Molecular Magnetic Materials Molecular Inorganic Conductors and Superconductors Molecular Nanomagnets Structured to include a clear introduction, a discussion of the basic concepts and up-to-date coverage of key aspects, each chapter provides a detailed review which conveys the excitement of work in that field. Additional volumes in the Inorganic Materials Series: Low-Dimensional Solids | Molecular Materials | Porous Materials | Energy Materials

Hydrogen-bonding Research In Photochemistry, Photobiology, And Optoelectronic Materials

Author: Han Keli

Publisher: World Scientific

Published: 2019-03-13

Total Pages: 456

ISBN-13: 1786346095

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As one of the typical intermolecular interactions, hydrogen-bonding plays a significant role in molecular structure and function. When the hydrogen bond research system is connected with the photon, the hydrogen-bonding effect turns to an excited-state one influencing photochemistry, photobiology, and photophysics. Thus, the hydrogen bond in an excited state is a key topic for understanding the excited-state properties, especially for optoelectronic or luminescent materials.The approaches presented in this book include quantum chemical calculation, molecular dynamics simulation and ultrafast spectroscopy, which are strong tools to investigate the hydrogen bond. Unlike other existing titles, this book combines theoretical calculations and experiments to explore the nature of excited-state hydrogen bonds. By using these methods, more details and faster processes involved in excited-state dynamics of hydrogen bond are explored.This highly interdisciplinary book provides an overview of leading hydrogen bond research. It is essential reading for faculties and students in researching photochemistry, photobiology and photophysics, as well as novel optoelectronic materials, fluorescence probes and photocatalysts. It will also guide research beginners to getting a quick start within this field.

Advances in Chemical Physics, Volume 50

Author: K. P. Lawley

Publisher: Wiley-Interscience

Published: 1982-09-01

Total Pages: 676

ISBN-13: 9780471100591

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The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.

Dynamics of the Excited State

Author: K. P. Lawley

Publisher: John Wiley & Sons

Published: 2009-09-08

Total Pages: 676

ISBN-13: 0470143177

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Photoactive Semiconductor Nanocrystal Quantum Dots

Author: Alberto Credi

Publisher: Springer

Published: 2017-01-20

Total Pages: 174

ISBN-13: 3319511920

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The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. 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.

Optical Properties of Excited States in Solids

Author: Baldassare di Bartolo

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 749

ISBN-13: 146153044X

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This book presents an account of the course "Optical Properties of Excited States in Solids" held in Erice, Italy, from June 16 to 3D, 1991. This meeting was organized by the International School of Atomic and Molecular Spectroscopy of the "Ettore Majorana" Centre for Scientific Culture. The purpose of this course was to present physical models, mathematical formalisms and experimental techniques relevant to the optical properties of excited states in solids. Some active physical species, such as ions or radicals, could survive indefinitely if they were completely 'isolated in space. Other active species, such as excited molecular and solid-state systems, are inherently unstable, even in isolation, due to the spontaneous mechanisms that may convert their excitation energies into radiation or heat. Physical parameters that may be used to characterize these excited systems are the localization or delocalization, and the coherence or incoherence, of their state excitations. In solids the excited states, whether they are localized (as for impurities in insulators) or delocalized (as they may occur in semiconductors), are relevant in several regards. Their de-excitation is extremely sensitive to the nature of the excitations of the systems, and a study of the de-excitation processes can yield a variety of information. For example, the excited states may represent the initial condition of the onset of such processes as Stokes-shifted emission, hot luminescence, symmetry-dependent Jahn-Teller and scattering processes, tunneling processes, energy transfer to like and unlike centers, superradiance, coherent radiation, and excited state absorption.

Multiconfigurational Quantum Chemistry

Author: Björn O. Roos

Publisher: John Wiley & Sons

Published: 2016-08-03

Total Pages: 240

ISBN-13: 1119277884

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The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.