Nonadiabatic Transition Concepts Basic Theories And Applications 2nd Edition
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Nonadiabatic Transition
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Author : Hiroki Nakamura
language : en
Publisher: World Scientific
Release Date : 2012
Nonadiabatic Transition written by Hiroki Nakamura and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Science categories.
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 2nd Edition
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Author : Hiroki Nakamura
language : en
Publisher: World Scientific
Release Date : 2012-01-13
Nonadiabatic Transition Concepts Basic Theories And Applications 2nd Edition written by Hiroki Nakamura and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-13 with Science categories.
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
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Author : Hiroki Nakamura
language : en
Publisher: World Scientific
Release Date : 2012
Nonadiabatic Transition written by Hiroki Nakamura and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Science categories.
An exploration of the concepts, basic theories and applications of nonadiabatic transition. Nonadiabatic transition is a multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology.
Introduction To Nonadiabatic Dynamics
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Author : Nakamura Hiroki
language : en
Publisher: World Scientific
Release Date : 2019-09-26
Introduction To Nonadiabatic Dynamics written by Nakamura Hiroki and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-26 with Science categories.
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
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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.
Advances In Quantum Chemistry
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Author :
language : en
Publisher: Elsevier
Release Date : 2023-09-28
Advances In Quantum Chemistry written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-28 with Science categories.
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
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Author : Hiroki Nakamura
language : en
Publisher: CRC Press
Release Date : 2016-04-19
Quantum Mechanical Tunneling In Chemical Physics written by Hiroki Nakamura and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
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
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Author : Michael Filatov
language : en
Publisher: Springer Nature
Release Date : 2022-07-30
New Horizons In Computational Chemistry Software written by Michael Filatov and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-30 with Science categories.
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 X Molecular Orbital Calculation Method
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Author : Tomohiko Ishii
language : en
Publisher: Springer
Release Date : 2014-11-06
The Dv X Molecular Orbital Calculation Method written by Tomohiko Ishii and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-06 with Science categories.
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.
Molecular Spectroscopy And Quantum Dynamics
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Author : Roberto Marquardt
language : en
Publisher: Elsevier
Release Date : 2020-09-18
Molecular Spectroscopy And Quantum Dynamics written by Roberto Marquardt and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-18 with Science categories.
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