Quantum And Classical Aspects Of Molecular Dynamics Studied By Nmr Spectroscopy
DOWNLOAD
Download Quantum And Classical Aspects Of Molecular Dynamics Studied By Nmr Spectroscopy PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Quantum And Classical Aspects Of Molecular Dynamics Studied By Nmr Spectroscopy book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Quantum And Classical Aspects Of Molecular Dynamics Studied By Nmr Spectroscopy
DOWNLOAD
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.
Classical And Quantum Molecular Dynamics In Nmr Spectra
DOWNLOAD
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
DOWNLOAD
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 Quantum Dynamics
DOWNLOAD
Author : Fabien Gatti
language : en
Publisher: Springer Science & Business Media
Release Date : 2014-04-09
Molecular Quantum Dynamics written by Fabien Gatti 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 2014-04-09 with Science categories.
This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.
Vibration Rotational Spectroscopy And Molecular Dynamics
DOWNLOAD
Author : Du?an Papou?ek
language : en
Publisher: World Scientific
Release Date : 1997
Vibration Rotational Spectroscopy And Molecular Dynamics written by Du?an Papou?ek and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Science categories.
The book reviews the results of vibration-rotational spectroscopy of molecules obtained recently by combining modern computational methods of quantum chemistry with the new techniques of high-resolution rotational and vibration-rotational spectroscopy. It shows for example that the tunneling vibration-rotational spectroscopy of the van der Waals complexes provides a new look at intermolecular forces while the high precision and sensitivity of the submillimeter-wave and Fourier transform microwave spectroscopy make it possible to study complex rotational spectra of molecules in excited vibrational states. New results of high level ab initio quantum chemical computations of vibrational and rotational energy levels and dipole moment functions of unusual molecules will be discussed together with the recent discovery of clustering of energy levels in asymmetric tops. Group theoretical analysis of floppy molecules, especially the tunneling effects in nonrigid molecules, will also be discussed.
From Quantum To Classical Molecular Dynamics
DOWNLOAD
Author : Christian Lubich
language : en
Publisher: European Mathematical Society
Release Date : 2008
From Quantum To Classical Molecular Dynamics written by Christian Lubich and has been published by European Mathematical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Mathematics categories.
Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts in numerical analysis in a number of application areas: high-dimensional partial differential equations, multiple scales, highly oscillatory solutions, and geometric structures such as symplecticity and reversibility that are favourably preserved in discretizations. This text addresses such problems in quantum mechanics from the viewpoint of numerical analysis, illustrating them to a large extent on intermediate models between the Schrodinger equation of full many-body quantum dynamics and the Newtonian equations of classical molecular dynamics. The fruitful interplay between quantum dynamics and numerical analysis is emphasized.
Quantum Molecular Dynamics And Molecular Interactions Studied By Nmr And Ins
DOWNLOAD
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.
Quantum Aspects Of Molecular Motion Studied By Nmr And Ins
DOWNLOAD
Author : A. Aibout
language : en
Publisher:
Release Date : 1990
Quantum Aspects Of Molecular Motion Studied By Nmr And Ins written by A. Aibout and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990 with categories.
Intrinsically Disordered Proteins Studied By Nmr Spectroscopy
DOWNLOAD
Author : Isabella C. Felli
language : en
Publisher: Springer
Release Date : 2015-09-19
Intrinsically Disordered Proteins Studied By Nmr Spectroscopy written by Isabella C. Felli and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-09-19 with Science categories.
This book discusses the paradigm-shifting phenomenon of intrinsically disordered proteins (IDPs) and hybrid proteins containing ordered domains and functional IDP regions (IDPRs). The properties of IDPs and IDPRs are highly complementary to those deriving from the presence of a unique and well-defined three-dimensional fold. Ignored for a long time in high-resolution studies of proteins, intrinsic protein disorder is now recognized as one of the key features for a large variety of cellular functions, where structural flexibility presents a functional advantage in terms of binding plasticity and promiscuity and this volume explores this exciting new research. Recent progress in the field has radically changed our perspective to study IDPs through NMR: increasingly complex IDPs can now be characterized, a wide range of observables can be determined reporting on the structural and dynamic properties, computational methods to describe the structure and dynamics are in continuous development and IDPs can be studied in environments as complex as whole cells. This volume communicates the new exciting possibilities offered by NMR and presents open questions to foster further developments. Intrinsically Disordered Proteins Studied by NMR Spectroscopy provides a snapshot to researchers entering the field as well as providing a current overview for more experienced scientists in related areas.
Solid State Nmr Spectroscopy
DOWNLOAD
Author : Melinda J. Duer
language : en
Publisher: John Wiley & Sons
Release Date : 2008-04-15
Solid State Nmr Spectroscopy written by Melinda J. Duer 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 2008-04-15 with Science categories.
This book is for those familiar with solution-state NMR who are encountering solid-state NMR for the first time. It presents the current understanding and applications of solid-state NMR with a rigorous but readable approach, making it easy for someone who merely wishes to gain an overall impression of the subject without details. This dual requirement is met through careful construction of the material within each chapter. The book is divided into two parts: "Fundamentals" and "Further Applications." The section on Fundamentals contains relatively long chapters that deal with the basic theory and practice of solid-state NMR. The essential differences and extra scope of solid-state NMR over solution-state is dealt with in an introductory chapter. The basic techniques that all chapters rely on are collected into a second chapter to avoid unnecessary repetition later. Remaining chapters in the "Fundamentals" part deal with the major areas of solid-state NMR which all solid-state NMR spectroscopists should know about. Each begins with an overview of the topic that puts the chapter in context. The basic principles upon which the techniques in the chapter rely are explained in a separate section. Each of these chapters exemplifies the principles and techniques with the applications most commonly found in current practice. The "Further Applications" section contains a series of shorter chapters which describe the NMR techniques used in other, more specific areas. The basic principles upon which these techniques rely will be expounded only if not already in the Fundamentals part.