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Author | : Leticia González |
Publisher | : John Wiley & Sons |
Total Pages | : 52 |
Release | : 2021-02-01 |
Genre | : Science |
ISBN | : 1119417759 |
Download Quantum Chemistry and Dynamics of Excited States Book in PDF, ePub and Kindle
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.
Author | : Nicolas Ferré |
Publisher | : Springer |
Total Pages | : 487 |
Release | : 2015-08-26 |
Genre | : Science |
ISBN | : 3319220810 |
Download Density-Functional Methods for Excited States Book in PDF, ePub and Kindle
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
Author | : Delano Pun Chong |
Publisher | : World Scientific |
Total Pages | : 432 |
Release | : 1995 |
Genre | : Technology & Engineering |
ISBN | : 9810248253 |
Download Recent Advances in Density Functional Methods Book in PDF, ePub and Kindle
In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn. The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.
Author | : Kenny B. Lipkowitz |
Publisher | : John Wiley & Sons |
Total Pages | : 570 |
Release | : 2008-11-19 |
Genre | : Science |
ISBN | : 0470399538 |
Download Reviews in Computational Chemistry, Volume 26 Book in PDF, ePub and Kindle
Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.
Author | : Peter Fletcher |
Publisher | : |
Total Pages | : |
Release | : 2021 |
Genre | : |
ISBN | : |
Download Development of Density Functional Methods for Electronic Excited States and the Influence of Molecular Structure on Electronic Excited States Book in PDF, ePub and Kindle
Author | : Vincenzo Barone |
Publisher | : World Scientific |
Total Pages | : 432 |
Release | : 2002-01-30 |
Genre | : Science |
ISBN | : 9814489573 |
Download Recent Advances In Density Functional Methods, Part Iii Book in PDF, ePub and Kindle
In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn.The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.
Author | : Carsten Ullrich |
Publisher | : Oxford University Press |
Total Pages | : 541 |
Release | : 2012 |
Genre | : Science |
ISBN | : 0199563020 |
Download Time-Dependent Density-Functional Theory Book in PDF, ePub and Kindle
Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.
Author | : Gang Yang |
Publisher | : BoD – Books on Demand |
Total Pages | : 274 |
Release | : 2018-05-16 |
Genre | : Science |
ISBN | : 1789231329 |
Download Density Functional Calculations Book in PDF, ePub and Kindle
Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.
Author | : Timothy Daniel Kowalczyk |
Publisher | : |
Total Pages | : 185 |
Release | : 2012 |
Genre | : |
ISBN | : |
Download Excited States and Electron Transfer in Solution Book in PDF, ePub and Kindle
Our understanding of organic materials for solar energy conversion stands to benefit greatly from accurate, computationally tractable electronic structure methods for excited states. Here we apply two approaches based on density functional theory (DFT) to predict excitation energies and electron transfer parameters in organic chromophores and semiconductors in solution. First, we apply constrained DFT to characterize charge recombination in a photoexcited donor-acceptor dyad and to understand the photophysical behavior of a fluorescent sensor for aqueous zinc. Second, we discover that the delta-self-consistent-field ([Delta]SCF) approach to excited states in DFT offers accuracy comparable to that of the better-established but more indirect linear-response time-dependent DFT approach, and we offer some justification for the similarity. Finally, we investigate a spin-restricted analog of [Delta]SCF known as restricted open-shell Kohn-Sham (ROKS) theory. We resolve a known ambiguity in the formal solution of the ROKS equations for the singlet excited state by presenting a self-consistent implementation of ROKS with respect to the mixing angle between the two open shells. The excited state methods developed and applied in this work contribute to the expanding toolkit of electronic structure theory for challenging problems in the characterization and design of organic materials.
Author | : Reiner M. Dreizler |
Publisher | : Springer Science & Business Media |
Total Pages | : 530 |
Release | : 2013-11-11 |
Genre | : Science |
ISBN | : 1475708181 |
Download Density Functional Methods In Physics Book in PDF, ePub and Kindle