Nonadiabatic Transition Concepts Basic Theories And Applications 2nd Edition

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Nonadiabatic Transition: Concepts, Basic Theories And Applications (2nd Edition)

Author : Hiroki Nakamura
Publisher : World Scientific
ISBN 13 : 9814462438
Total Pages : 515 pages
Book Rating : 4.8/5 (144 download)

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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.

Nonadiabatic Transition

Author : Hiroki Nakamura
Publisher : World Scientific
ISBN 13 : 9814329789
Total Pages : 515 pages
Book Rating : 4.8/5 (143 download)

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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.

Nonadiabatic Transition: Concepts, Basic Theories And Applications

Author : Hiroki Nakamura
Publisher : World Scientific
ISBN 13 : 9814490350
Total Pages : 389 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Nonadiabatic Transition: Concepts, Basic Theories And Applications by : Hiroki Nakamura

Download or read book Nonadiabatic Transition: Concepts, Basic Theories And Applications written by Hiroki Nakamura and published by World Scientific. This book was released on 2002-04-10 with total page 389 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. Thus, nonadiabatic transition represents one of the very basic mechanisms of the mutability of the world. This book has been written because the complete analytical solutions to the basic problem have recently been formulated by the author.

Introduction To Nonadiabatic Dynamics

Author : Nakamura Hiroki
Publisher : World Scientific
ISBN 13 : 9811203431
Total Pages : 396 pages
Book Rating : 4.8/5 (112 download)

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Book Synopsis Introduction To Nonadiabatic Dynamics by : Nakamura Hiroki

Download or read book Introduction To Nonadiabatic Dynamics written by Nakamura Hiroki and published by World Scientific. This book was released on 2019-09-26 with total page 396 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.

Time-Dependent Density Functional Theory

Author : Chaoyuan Zhu
Publisher : CRC Press
ISBN 13 : 1000647072
Total Pages : 520 pages
Book Rating : 4.0/5 (6 download)

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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.

Advances in Quantum Chemistry

Author :
Publisher : Elsevier
ISBN 13 : 0443186642
Total Pages : 400 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis Advances in Quantum Chemistry by :

Download or read book Advances in Quantum Chemistry written by and published by Elsevier. This book was released on 2023-09-28 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

Quantum Mechanical Tunneling in Chemical Physics

Author : Hiroki Nakamura
Publisher : CRC Press
ISBN 13 : 1466507322
Total Pages : 225 pages
Book Rating : 4.4/5 (665 download)

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Book Synopsis Quantum Mechanical Tunneling in Chemical Physics by : Hiroki Nakamura

Download or read book Quantum Mechanical Tunneling in Chemical Physics written by Hiroki Nakamura and published by CRC Press. This book was released on 2016-04-19 with total page 225 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to

New Horizons in Computational Chemistry Software

Author : Michael Filatov
Publisher : Springer Nature
ISBN 13 : 3031076583
Total Pages : 316 pages
Book Rating : 4.0/5 (31 download)

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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.

The DV-Xα Molecular-Orbital Calculation Method

Author : Tomohiko Ishii
Publisher : Springer
ISBN 13 : 331911185X
Total Pages : 358 pages
Book Rating : 4.3/5 (191 download)

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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.

Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2

Author : Mauro Ferrario
Publisher : Springer
ISBN 13 : 3540352848
Total Pages : 608 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 by : Mauro Ferrario

Download or read book Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 written by Mauro Ferrario and published by Springer. This book was released on 2007-04-16 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.

Molecular Spectroscopy and Quantum Dynamics

Author : Roberto Marquardt
Publisher : Elsevier
ISBN 13 : 0128172355
Total Pages : 376 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Molecular Spectroscopy and Quantum Dynamics by : Roberto Marquardt

Download or read book Molecular Spectroscopy and Quantum Dynamics written by Roberto Marquardt and published by Elsevier. This book was released on 2020-09-18 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure

Attosecond Molecular Dynamics

Author : Marc J J Vrakking
Publisher : Royal Society of Chemistry
ISBN 13 : 1788015134
Total Pages : 512 pages
Book Rating : 4.7/5 (88 download)

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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.

The Non-Ergodic Nature of Internal Conversion

Author : Thomas Scheby Kuhlman
Publisher : Springer Science & Business Media
ISBN 13 : 3319003860
Total Pages : 138 pages
Book Rating : 4.3/5 (19 download)

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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' !

Journal of the Physical Society of Japan

Author :
Publisher :
ISBN 13 :
Total Pages : 920 pages
Book Rating : 4./5 ( download)

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Book Synopsis Journal of the Physical Society of Japan by :

Download or read book Journal of the Physical Society of Japan written by and published by . This book was released on 2018 with total page 920 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Annual Review

Author : 分子科学研究所
Publisher :
ISBN 13 :
Total Pages : 668 pages
Book Rating : 4.F/5 ( download)

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Book Synopsis Annual Review by : 分子科学研究所

Download or read book Annual Review written by 分子科学研究所 and published by . This book was released on 2003 with total page 668 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Subject Guide to Books in Print

Author :
Publisher :
ISBN 13 :
Total Pages : 3310 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Subject Guide to Books in Print by :

Download or read book Subject Guide to Books in Print written by and published by . This book was released on 1997 with total page 3310 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Reaction Rate Theory and Rare Events

Author : Baron Peters
Publisher : Elsevier
ISBN 13 : 0444594701
Total Pages : 636 pages
Book Rating : 4.4/5 (445 download)

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Book Synopsis Reaction Rate Theory and Rare Events by : Baron Peters

Download or read book Reaction Rate Theory and Rare Events written by Baron Peters and published by Elsevier. This book was released on 2017-03-22 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events Uses graphics and explicit examples to explain concepts Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises