Classical And Quantum Molecular Dynamics In Nmr Spectra

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Classical And Quantum Molecular Dynamics In Nmr Spectra

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Author : Sławomir Szymański
language : en
Publisher: Springer
Release Date : 2018-05-24

Classical And Quantum Molecular Dynamics In Nmr Spectra written by Sławomir Szymański and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-24 with Science categories.

The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As an introduction to this exciting research field, selected aspects of the quantum mechanics of isolated systems undergoing rotational tunnelling are reviewed, together with some basic information about quantum systems interacting with their condensed environment. The quantum theory of rate processes evidenced in the NMR lineshapes of molecular rotors is presented, and illustrated with appropriate experimental examples from both solid- and liquid-phase spectra. In this context, the everlasting problem of the quantum-to-classical transition is discussed at a quantitative level. The book will be suitable for graduate students and new and practising researchers using NMR techniques.

Quantum And Classical Aspects Of Molecular Dynamics Studied By Nmr Spectroscopy

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Author : Ibrahim Basharei Ibrahim Tomsah
language : en
Publisher:
Release Date : 1994

Quantum And Classical Aspects Of Molecular Dynamics Studied By Nmr Spectroscopy written by Ibrahim Basharei Ibrahim Tomsah and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with categories.

Molecular Dynamics

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Author : Perla Balbuena
language : en
Publisher: Elsevier
Release Date : 1999-04-22

Molecular Dynamics written by Perla Balbuena and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-04-22 with Science categories.

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Molecular Dynamics And Spectra

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Author : Peter Henry Berens
language : en
Publisher:
Release Date : 1982

Molecular Dynamics And Spectra written by Peter Henry Berens and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1982 with Molecular dynamics categories.

Spectroscopic Properties Of Inorganic And Organometallic Compounds

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Author : G Davidson
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-10-31

Spectroscopic Properties Of Inorganic And Organometallic Compounds written by G Davidson and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-31 with Science categories.

Spectroscopic Properties of Inorganic and Organometallic Compounds provides a unique source of information on an important area of chemistry. Divided into sections mainly according to the particular spectroscopic technique used, coverage in each volume includes: NMR (with reference to stereochemistry, dynamic systems, paramagnetic complexes, solid state NMR and Groups 13-18); nuclear quadrupole resonance spectroscopy; vibrational spectroscopy of main group and transition element compounds and coordinated ligands; and electron diffraction. Reflecting the growing volume of published work in this field, researchers will find this Specialist Periodical Report an invaluable source of information on current methods and applications. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading experts in their specialist fields, this series is designed to help the chemistry community keep current with the latest developments in their field. Each volume in the series is published either annually or biennially and is a superb reference point for researchers. www.rsc.org/spr

Spin Dynamics

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Author : Malcolm H. Levitt
language : en
Publisher: John Wiley & Sons
Release Date : 2008-04-21

Spin Dynamics written by Malcolm H. Levitt and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-04-21 with Science categories.

Spin Dynamics: Basics of Nuclear Magnetic Resonance, Second Edition is a comprehensive and modern introduction which focuses on those essential principles and concepts needed for a thorough understanding of the subject, rather than the practical aspects. The quantum theory of nuclear magnets is presented within a strong physical framework, supported by figures. The book assumes only a basic knowledge of complex numbers and matrices, and provides the reader with numerous worked examples and exercises to encourage understanding. With the explicit aim of carefully developing the subject from the beginning, the text starts with coverage of quarks and nucleons and progresses through to a detailed explanation of several important NMR experiments, including NMR imaging, COSY, NOESY and TROSY. Completely revised and updated, the Second Edition features new material on the properties and distributions of isotopes, chemical shift anisotropy and quadrupolar interactions, Pake patterns, spin echoes, slice selection in NMR imaging, and a complete new chapter on the NMR spectroscopy of quadrupolar nuclei. New appendices have been included on Euler angles, and coherence selection by field gradients. As in the first edition, all material is heavily supported by graphics, much of which is new to this edition. Written for undergraduates and postgraduate students taking a first course in NMR spectroscopy and for those needing an up-to-date account of the subject, this multi-disciplinary book will appeal to chemical, physical, material, life, medical, earth and environmental scientists. The detailed physical insights will also make the book of interest for experienced spectroscopists and NMR researchers. • An accessible and carefully written introduction, designed to help students to fully understand this complex and dynamic subject • Takes a multi-disciplinary approach, focusing on basic principles and concepts rather than the more practical aspects • Presents a strong pedagogical approach throughout, with emphasis placed on individual spins to aid understanding • Includes numerous worked examples, problems, further reading and additional notes Praise from the reviews of the First Edition: "This is an excellent book... that many teachers of NMR spectroscopy will cherish... It deserves to be a ‘classic’ among NMR spectroscopy texts." NMR IN BIOMEDICINE "I strongly recommend this book to everyone...it is probably the best modern comprehensive description of the subject." ANGEWANDTE CHEMIE, INTERNATIONAL EDITION

Molecular Dynamics Of Mixed Quantum Classical Systems

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Author : Karen Drukker
language : en
Publisher:
Release Date : 1998

Molecular Dynamics Of Mixed Quantum Classical Systems written by Karen Drukker and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Atomic structure categories.

Annual Reports On Nmr Spectroscopy

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Author :
language : en
Publisher: Academic Press
Release Date : 1995-03-13

Annual Reports On Nmr Spectroscopy written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-03-13 with Science categories.

Over recent years, no other technique has grown to such importance as that of NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a means for the specialist and non-specialist alike to become familiar with new applications of the technique in all branches of chemistry, including biochemistry, and pharmaceutics. This volume focuses on theoretical aspects of NMR nuclear shielding and on applications of NMR to polymer science.

Molecular Dynamics

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Author : Ruben Santamaria
language : en
Publisher: Springer Nature
Release Date : 2024-01-20

Molecular Dynamics written by Ruben Santamaria and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-01-20 with Science categories.

This molecular dynamics textbook takes the reader from classical mechanics to quantum mechanics and vice versa, and from few-body systems to many-body systems. It is self-contained, comprehensive, and builds the theory of molecular dynamics from basic principles to applications, allowing the subject to be appreciated by readers from physics, chemistry, and biology backgrounds while maintaining mathematical rigor. The book is enhanced with illustrations, problems and solutions, and suggested reading, making it ideal for undergraduate and graduate courses or self-study. With coverage of recent developments, the book is essential reading for students who explore and characterize phenomena at the atomic level. It is a useful reference for researchers in physics and chemistry, and can act as an entry point for researchers in nanoscience, materials engineering, genetics, and related fields who are seeking a deeper understanding of nature.

Advances In Quantum Chemistry

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Author :
language : en
Publisher: Elsevier
Release Date : 2022-11-03

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 2022-11-03 with Science categories.

Advances in Quantum Chemistry, Volume 86 highlights new advances in the field, with this new volume presenting topics covering Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Multi-reference methods for the description of dynamic and nondynamic electron correlation effects in atoms and molecules, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different TD-CI approaches, and much more. Additional sections cover Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, Relativistic Infinite-order two-component methods for heavy elements, Second quantized approach to exchange energy revised – beyond the S^2 approximation, Calculating atomic states without the Born-Oppenheimer approximation, Convergence of the Correlated Optimized Effective Potential Method, and more. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in Advances in Quantum Chemistry serials Updated release includes the latest information on this timely topic