Quantum Molecular Dynamics And Molecular Interactions Studied By Nmr And Ins
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Quantum Molecular Dynamics And Molecular Interactions Studied By Nmr And Ins
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Author : Nicholas Jones
language : en
Publisher:
Release Date : 2002
Quantum Molecular Dynamics And Molecular Interactions Studied By Nmr And Ins written by Nicholas Jones and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with categories.
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.
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 Interactions
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Author : David A. Micha
language : en
Publisher: John Wiley & Sons
Release Date : 2020-01-02
Molecular Interactions written by David A. Micha 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 2020-01-02 with Science categories.
A modern, comprehensive text and reference describing intermolecular forces, this book begins with coverage of the concepts and methods for simpler systems, then moves on to more advanced subjects for complex systems – emphasizing concepts and methods used in calculations with realistic models and compared with empirical data. Contains applications to many physical systems and worked examples Proceeds from introductory material to advanced modern treatments Has relevance for new materials, biological phenomena, and energy and fuels production
Nuclear Magnetic Resonance Studies Of Interfacial Phenomena
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Author : Vladimir M. Gun'ko
language : en
Publisher: CRC Press
Release Date : 2013-04-08
Nuclear Magnetic Resonance Studies Of Interfacial Phenomena written by Vladimir M. Gun'ko and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-08 with Science categories.
Properties and applications of high surface area materials depend on interfacial phenomena, including diffusion, sorption, dissolution, solvation, surface reactions, catalysis, and phase transitions. Among the physicochemical methods that give useful information regarding these complex phenomena, nuclear magnetic resonance (NMR) spectroscopy is the most universal, yielding detailed structural data regarding molecules, solids, and interfaces. Nuclear Magnetic Resonance Studies of Interfacial Phenomena summarizes NMR research results collected over the past three decades for a wide range of materials—from nanomaterials and nanocomposites to biomaterials, cells, tissues, and seeds. This book describes the applications of important new NMR spectroscopic methods to a variety of useful materials and compares them with results from other techniques such as adsorption, differential scanning calorimetry, thermally stimulated depolarization current, dielectric relaxation spectroscopy, infrared spectroscopy, optical microscopy, and small-angle and wide-angle x-ray scattering. The text explores the application of NMR spectroscopy to examine interfacial phenomena in objects of increasing complexity, beginning with unmodified and modified silica materials. It then describes properties of various mixed oxides with comparisons to individual oxides and also describes carbon materials such as graphite and carbon nanotubes. Chapters deal with carbon–mineral hybrids and their mosaic surface structures, and interfacial phenomena at the surface of natural and synthetics polymers. They also explore a variety of biosystems, which are much more complex, including biomacromolecules (proteins, DNA, and lipids), cells and tissues, and seeds and herbs. The authors cover trends in interfacial phenomena investigations, and the final chapter describes NMR and other methods used in the book. This text presents a comprehensive description of a large array of hard and soft materials, allowing the analysis of the structure–property relationships and generalities on the interfacial behavior of materials and adsorbates.
Nmr Of Biological Macromolecules
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Author : Chariklia I. Stassinopoulou
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Nmr Of Biological Macromolecules written by Chariklia I. Stassinopoulou and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
Provided here are the latest techniques of NMR as applied to the study of proteins, carbohydrates and nucleic acids. The first chapters are devoted to an introduction to NMR and parameters related to molecular structure and molecular interactions. NMR experiments from basic 1D to 2D, 3D and 4D, used in combination with isotopically labelled molecules, are described and a general strategy is presented for biomacromolecular structure determination. Subsequent chapters deal with more advanced principles and techniques and their applications to structural and dynamic processes involving biomacromolecules in solution. Advanced results on peptide, protein, oligosaccharide and nucleic acid structure and recognition are presented.
Molecular Interactions
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Author : Aurelia Meghea
language : en
Publisher: BoD – Books on Demand
Release Date : 2012-02-29
Molecular Interactions written by Aurelia Meghea and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-02-29 with Medical categories.
In a classical approach materials science is mainly dealing with interatomic interactions within molecules, without paying much interest on weak intermolecular interactions. However, the variety of structures actually is the result of weak ordering because of noncovalent interactions. Indeed, for self-assembly to be possible in soft materials, it is evident that forces between molecules must be much weaker than covalent bonds between the atoms of a molecule. The weak intermolecular interactions responsible for molecular ordering in soft materials include hydrogen bonds, coordination bonds in ligands and complexes, ionic and dipolar interactions, van der Waals forces, and hydrophobic interactions. Recent evolutions in nanosciences and nanotechnologies provide strong arguments to support the opportunity and importance of the topics approached in this book, the fundamental and applicative aspects related to molecular interactions being of large interest in both research and innovative environments. We expect this book to have a strong impact at various education and research training levels, for young and experienced researchers from both academia and industry.
Nuclear Magnetic Resonance In Biochemistry
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Author : Thomas James
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Nuclear Magnetic Resonance In Biochemistry written by Thomas James and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Nuclear Magnetic Resonance in Biochemistry: Principles and Applications focuses on the principles and applications of nuclear magnetic resonance (NMR) in biochemistry. Topics covered include experimental methods in NMR; the mechanisms of NMR relaxation; chemical and paramagnetic shifts; spin-spin splitting; the use of NMR in investigations of biopolymers and biomolecular interactions; and molecular dynamics in biological and biochemical systems. This text is comprised of eight chapters; the first of which gives an overview of NMR spectroscopy and its use in studies of biological systems. The next two chapters discuss the theoretical basis for NMR applications in biochemistry, with emphasis on Bloch equations, quantum mechanics, correlation function and correlation time, double resonance, and chemical exchange. The reader is then introduced to the basis for chemical shifts and spin-spin splitting, along with several examples of the use of these NMR parameters in studies of small molecule interactions and structure. The experimental apparatus and procedures employed in NMR studies, Fourier transform NMR, and NMR spectral parameters of small molecules interacting with macromolecules are also considered. The book highlights the information obtainable from the spectra of biopolymers, and then concludes with a chapter on NMR investigations of the state of motion of lipids in membranes and model membranes; water in macromolecular and cellular systems; and sodium ion in biological tissue. This book is intended primarily for chemists, biochemists, biophysicists, and molecular biologists, as well as graduate students.
Nuclear Magnetic Resonance Probes Of Molecular Dynamics
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Author : R. Tycko
language : en
Publisher: Springer Science & Business Media
Release Date : 2003-07-31
Nuclear Magnetic Resonance Probes Of Molecular Dynamics written by R. Tycko and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-07-31 with Medical categories.
Nuclear Magnetic Resonance Probes of Molecular Dynamics describes the theoretical basis and experimental techniques that make modern NMR spectroscopy a powerful and flexible tool for probing molecular dynamics in chemical, physical, and biochemical systems. Individual chapters, written by leaders in the development and application of NMR from around the world, treat systems that range from synthetic polymers, liquid crystals, and catalysts to proteins and oligonucleotides and techniques that include deuterium NMR, magic angle spinning, multidimensional spectroscopy, and magnetic resonance imaging. A combination of elementary and advanced material makes the book a useful introduction to the field for students at the graduate level as well as an important reference for practising NMR spectroscopists.
Combining Quantum Mechanics And Molecular Mechanics Some Recent Progresses In Qm Mm Methods
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Author :
language : en
Publisher: Academic Press
Release Date : 2010-06-14
Combining Quantum Mechanics And Molecular Mechanics Some Recent Progresses In Qm Mm Methods 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 2010-06-14 with Science categories.
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Publishes articles, invited reviews and proceedings of major international conferences and workshops Written by leading international researchers in quantum and theoretical chemistry Highlights important interdisciplinary developments