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Nonadiabatic Transition Concepts Basic Theories And Applications
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Book Synopsis Nonadiabatic Transition: Concepts, Basic Theories And Applications (2nd Edition) by : Hiroki Nakamura
Download or read book Nonadiabatic Transition: Concepts, Basic Theories And Applications (2nd Edition) written by Hiroki Nakamura and published by World Scientific. This book was released on 2012-01-13 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition.In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters — comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions — are also added.
Book Synopsis Nonadiabatic Transition by : Hiroki Nakamura
Download or read book Nonadiabatic Transition written by Hiroki Nakamura and published by World Scientific. This book was released on 2012 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.
Book Synopsis Introduction To Nonadiabatic Dynamics by : Hiroki Nakamura
Download or read book Introduction To Nonadiabatic Dynamics written by Hiroki Nakamura and published by World Scientific. This book was released on 2019-09-26 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multi-disciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology. This book is intended to be readable to a broad audience so that they can deepen their understanding of the basic concepts of both time-independent and time-dependent nonadiabatic transitions. Quantum mechanically intriguing phenomena such as complete reflection and nonadiabatic tunneling are emphasized. The Zhu-Nakamura theory that can deal with non-negligible classically forbidden transitions is explained. Furthermore, by controlling nonadiabatic transitions induced by an external field such as laser, designing chemical reaction dynamics as we desire is shown to be theoretically possible.
Book Synopsis Laser Control Of Chemical Dynamics: With Emphasis On Nonadiabatic Transition by : Hiroki Nakamura
Download or read book Laser Control Of Chemical Dynamics: With Emphasis On Nonadiabatic Transition written by Hiroki Nakamura and published by World Scientific. This book was released on 2024-09-10 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt: Laser control of chemical dynamics is one of the active research fields in molecular science, brought about by significant advances in laser technology and further development of quantum control theory. This monograph features the author's outstanding contributions to the field. The first four chapters provide an excellent review of the fundamental subjects that are crucial to understanding laser-molecule interactions, with the highlight being his Zhu-Nakamura theory of nonadiabatic transition. This is an important basic theory for describing processes relevant to laser control, and has been used by scientists around the world because of its simplicity and accuracy. The remaining chapters propose theoretical possibilities of controlling various chemical dynamic processes based on theories discussed earlier in the book.
Book Synopsis New Horizons in Computational Chemistry Software by : Michael Filatov
Download or read book New Horizons in Computational Chemistry Software written by Michael Filatov and published by Springer Nature. This book was released on 2022-07-30 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
Book Synopsis Current Developments in Atomic, Molecular, and Chemical Physics with Applications by : Man Mohan
Download or read book Current Developments in Atomic, Molecular, and Chemical Physics with Applications written by Man Mohan and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of an International Conference on Current Developments in Atomic, Molecular, and Chemical Physics with Applications, held March 20-22, 2002, in Delhi, India. The 38 chapters cover a broad range of research activities categorized into four sub-topics, namely: * Processes in Laser Fields, * Chemical Physics, * Collision Processes, * Atomic Structure and Applications.
Book Synopsis Time-Dependent Density Functional Theory by : Chaoyuan Zhu
Download or read book Time-Dependent Density Functional Theory written by Chaoyuan Zhu and published by CRC Press. This book was released on 2022-12-29 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Photochemistry by : Maurizio Persico
Download or read book Photochemistry written by Maurizio Persico and published by Springer. This book was released on 2018-05-04 with total page 267 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Advances in Chemical Physics by : Stuart A. Rice
Download or read book Advances in Chemical Physics written by Stuart A. Rice and published by John Wiley & Sons. This book was released on 2008-04-04 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This stand-alone special topics volume reports recent advances in electron-transfer research with significant, up-to-date chapters by internationally recognized researchers.
Book Synopsis Applications Of Contact Geometry And Topology In Physics by : Arkady L Kholodenko
Download or read book Applications Of Contact Geometry And Topology In Physics written by Arkady L Kholodenko and published by World Scientific. This book was released on 2013-05-03 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although contact geometry and topology is briefly discussed in V I Arnol'd's book “Mathematical Methods of Classical Mechanics ”(Springer-Verlag, 1989, 2nd edition), it still remains a domain of research in pure mathematics, e.g. see the recent monograph by H Geiges “An Introduction to Contact Topology” (Cambridge U Press, 2008). Some attempts to use contact geometry in physics were made in the monograph “Contact Geometry and Nonlinear Differential Equations” (Cambridge U Press, 2007). Unfortunately, even the excellent style of this monograph is not sufficient to attract the attention of the physics community to this type of problems. This book is the first serious attempt to change the existing status quo. In it we demonstrate that, in fact, all branches of theoretical physics can be rewritten in the language of contact geometry and topology: from mechanics, thermodynamics and electrodynamics to optics, gauge fields and gravity; from physics of liquid crystals to quantum mechanics and quantum computers, etc. The book is written in the style of famous Landau-Lifshitz (L-L) multivolume course in theoretical physics. This means that its readers are expected to have solid background in theoretical physics (at least at the level of the L-L course). No prior knowledge of specialized mathematics is required. All needed new mathematics is given in the context of discussed physical problems. As in the L-L course some problems/exercises are formulated along the way and, again as in the L-L course, these are always supplemented by either solutions or by hints (with exact references). Unlike the L-L course, though, some definitions, theorems, and remarks are also presented. This is done with the purpose of stimulating the interest of our readers in deeper study of subject matters discussed in the text.
Download or read book Advances in Quantum Chemistry written by and published by Elsevier. This book was released on 2023-09-20 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical power series, Results for the 1D-Schroedinger equation, The aims and objectives of algebraic molecular orbital theory, and much more. - Includes new theoretical methods - Provides state-of-the art electron correlation, methods and effects - Covers the challenge of excited electronic states
Book Synopsis The Non-Ergodic Nature of Internal Conversion by : Thomas Scheby Kuhlman
Download or read book The Non-Ergodic Nature of Internal Conversion written by Thomas Scheby Kuhlman and published by Springer Science & Business Media. This book was released on 2013-05-23 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis investigates the transitions from one electronically excited state to another. Such processes - the fastest of events in chemistry - can be studied with femtosecond resolution, and Thomas S. Kuhlman approaches the question both with experimental and theoretical methods. His approach contributes to explain processes of high importance to all scientific fields concerned with the interaction between light and matter: the deactivation of the electronically excited states after excitation. Thomas S. Kuhlman concludes in this thesis that the electronic transition proceeds before the entire set of available degrees of freedom are active - 'It is as simple as that' !
Book Synopsis The DV-Xα Molecular-Orbital Calculation Method by : Tomohiko Ishii
Download or read book The DV-Xα Molecular-Orbital Calculation Method written by Tomohiko Ishii and published by Springer. This book was released on 2014-11-06 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.
Book Synopsis Reviews in Computational Chemistry, Volume 20 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 20 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2004-08-16 with total page 485 pages. Available in PDF, EPUB and Kindle. Book excerpt: THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Book Synopsis Attosecond Molecular Dynamics by : Marc J J Vrakking
Download or read book Attosecond Molecular Dynamics written by Marc J J Vrakking and published by Royal Society of Chemistry. This book was released on 2018-08-31 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump–probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called “post-Born-Oppenheimer dynamics”, where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.
Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Book Synopsis Quantum Spin Glasses, Annealing and Computation by : Shu Tanaka
Download or read book Quantum Spin Glasses, Annealing and Computation written by Shu Tanaka and published by Cambridge University Press. This book was released on 2017-05-04 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum annealing is a new-generation tool of information technology, which helps in solving combinatorial optimization problems with high precision, based on the concepts of quantum statistical physics. Detailed discussion on quantum spin glasses and its application in solving combinatorial optimization problems is required for better understanding of quantum annealing concepts. Fulfilling this requirement, the book highlights recent development in quantum spin glasses including Nishimori line, replica method and quantum annealing methods along with the essential principles. Separate chapters on simulated annealing, quantum dynamics and classical spin models are provided for enhanced learning. Important topics including adiabatic quantum computers and quenching dynamics are discussed in detail. This text will be useful for students of quantum computation, quantum information, statistical physics and computer science.
