Classical and Quantum Molecular Dynamics in NMR Spectra

Classical and Quantum Molecular Dynamics in NMR Spectra
Author: Sławomir Szymański
Publisher: Springer
Total Pages: 406
Release: 2018-05-24
Genre: Science
ISBN: 3319907816

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

Molecular Dynamics
Author: Perla Balbuena
Publisher: Elsevier
Total Pages: 971
Release: 1999-04-22
Genre: Science
ISBN: 0080536840

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 solidsAlthough 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.

Spectroscopic Properties of Inorganic and Organometallic Compounds

Spectroscopic Properties of Inorganic and Organometallic Compounds
Author: G Davidson
Publisher: Royal Society of Chemistry
Total Pages: 540
Release: 2007-10-31
Genre: Science
ISBN: 1847555179

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

Biological NMR Spectroscopy

Biological NMR Spectroscopy
Author: John L. Markley
Publisher: Oxford University Press
Total Pages: 375
Release: 1997-01-30
Genre: Medical
ISBN: 0195094689

This book presents a critical assessment of progress on the use of nuclear magnetic resonance spectroscopy to determine the structure of proteins, including brief reviews of the history of the field along with coverage of current clinical and in vivo applications. The book, in honor of Oleg Jardetsky, one of the pioneers of the field, is edited by two of the most highly respected investigators using NMR, and features contributions by most of the leading workers in the field. It will be valued as a landmark publication that presents the state-of-the-art perspectives regarding one of today's most important technologies.

Annual Reports on NMR Spectroscopy

Annual Reports on NMR Spectroscopy
Author:
Publisher: Academic Press
Total Pages: 499
Release: 1995-03-13
Genre: Science
ISBN: 0080584136

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.

Ab Initio Molecular Dynamics

Ab Initio Molecular Dynamics
Author: Dominik Marx
Publisher: Cambridge University Press
Total Pages: 578
Release: 2010-01-29
Genre:
ISBN:

Focusing on a breakthrough combination methodology, this handbook and ready reference is the first book to collect and present all facets of the important Car-Parrinello approach. Clearly divided into three sections, the text covers basic and advanced techniques, before finishing with applications. A must-have for all computational researchers and producers of pharmaceuticals and other complex molecules.

Calculation of NMR and EPR Parameters

Calculation of NMR and EPR Parameters
Author: Martin Kaupp
Publisher: John Wiley & Sons
Total Pages: 621
Release: 2006-03-06
Genre: Science
ISBN: 3527604960

This is the first book to present the necessary quantum chemical methods for both resonance types in one handy volume, emphasizing the crucial interrelation between NMR and EPR parameters from a computational and theoretical point of view. Here, readers are given a broad overview of all the pertinent topics, such as basic theory, methodic considerations, benchmark results and applications for both spectroscopy methods in such fields as biochemistry, bioinorganic chemistry as well as with different substance classes, including fullerenes, zeolites and transition metal compounds. The chapters have been written by leading experts in a given area, but with a wider audience in mind. The result is the standard reference on the topic, serving as a guide to the best computational methods for any given problem, and is thus an indispensable tool for scientists using quantum chemical calculations of NMR and EPR parameters. A must-have for all chemists, physicists, biologists and materials scientists who wish to augment their research by quantum chemical calculations of magnetic resonance data, but who are not necessarily specialists in these methods or their applications. Furthermore, specialists in one of the subdomains of this wide field will be grateful to find here an overview of what lies beyond their own area of focus.

Molecular Dynamics Simulations of Disordered Materials

Molecular Dynamics Simulations of Disordered Materials
Author: Carlo Massobrio
Publisher: Springer
Total Pages: 540
Release: 2015-04-22
Genre: Technology & Engineering
ISBN: 3319156756

This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.

NMR for Physical and Biological Scientists

NMR for Physical and Biological Scientists
Author: Thomas C. Pochapsky
Publisher: Garland Science
Total Pages: 458
Release: 2006-06-30
Genre: Science
ISBN: 113684371X

Nuclear Magnetic Resonance spectroscopy is a dynamic way for scientists of all kinds to investigate the physical, chemical, and biological properties of matter. Its many applications make it a versatile tool previously subject to monolithic treatment in reference-style texts. Based on a course taught for over ten years at Brandeis University, this is the first textbook on NMR spectroscopy for a one-semester course or self-instruction. In keeping with the authors' efforts to make it a useful textbook, they have included problems at the end of each chapter. The book not only covers the latest developments in the field, such as GOESY (Gradient Enhanced Overhauser Spectroscopy) and multidimensional NMR, but includes practical examples using real spectra and associated problem sets. Assuming the reader has a background of chemistry, physics and calculus, this textbook will be ideal for graduate students in chemistry and biochemistry, as well as biology, physics, and biophysics. NMR for Physical and Biological Scientists will also be useful to medical schools, research facilities, and the many chemical, pharmaceutical, and biotech firms that offer in-house instruction on NMR spectroscopy.