Computational Spectroscopy. Methods, Experiments and Applications

Combines clear and concise discussions of key NMR concepts with succinct and illustrative examples Designed to cover a full course in Nuclear Magnetic Resonance (NMR) Spectroscopy, this text offers complete coverage of classic (one-dimensional) NMR as well as up-to-date coverage of two-dimensional NMR and other modern methods. It contains practical advice, theory, illustrated applications, and classroom-tested problems; looks at such important ideas as relaxation, NOEs, phase cycling, and processing parameters; and provides brief, yet fully comprehensible, examples. It also uniquely lists all of the general parameters for many experiments including mixing times, number of scans, relaxation times, and more. Nuclear Magnetic Resonance Spectroscopy: An Introduction to Principles, Applications, and Experimental Methods, 2nd Edition begins by introducing readers to NMR spectroscopy – an analytical technique used in modern chemistry, biochemistry, and biology that allows identification and characterization of organic, and some inorganic, compounds. It offers chapters covering: Experimental Methods; The Chemical Shift; The Coupling Constant; Further Topics in One-Dimensional NMR Spectroscopy; Two-Dimensional NMR Spectroscopy; Advanced Experimental Methods; and Structural Elucidation. Features classical analysis of chemical shifts and coupling constants for both protons and other nuclei, as well as modern multi‐pulse and multi-dimensional methods Contains experimental procedures and practical advice relative to the execution of NMR experiments Includes a chapter-long, worked-out problem that illustrates the application of nearly all current methods Offers appendices containing the theoretical basis of NMR, including the most modern approach that uses product operators and coherence-level diagrams By offering a balance between volumes aimed at NMR specialists and the structure-determination-only books that focus on synthetic organic chemists, Nuclear Magnetic Resonance Spectroscopy: An Introduction to Principles, Applications, and Experimental Methods, 2nd Edition is an excellent text for students and post-graduate students working in analytical and bio-sciences, as well as scientists who use NMR spectroscopy as a primary tool in their work.

Cavity ring-down spectroscopy (CRDS) is a simple, highly sensitive direct absorption technique based on the rate of absorption of light circulating in an optical cavity. CRDS can be used to study atoms and molecules in the gas and condensed phase, and is especially powerful for measuring strong absorptions of species present in trace amounts or weak absorptions of abundant species. The technique can be applied in physical, atmospheric, environmental and analytical chemistry, also combustion science, physics, medical diagnostics and biology Cavity Ring-Down Spectroscopy: Techniques and Applications provides a practical overview of this valuable analytical tool, explaining the fundamental concepts and experimental methods, and illustrating important applications. The book presents a complete and methodical approach to the topic and describes: Introductory concepts and basic experimental techniques Useful variants such as continuous wave, phase shift, and broadband CRDS Recent developments in the field, and key applications, for example, spectroscopic studies of transient molecules, monitoring trace amounts of atmospheric species, analysis of exhaled breath in clinical diagnostics, and CRDS under extreme conditions. Designed as both an introductory text and a reference source, this book is relevant for scientists unfamiliar with CRDS who are interested in using the technique in their research, as well as experienced users.

The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.

Wildlife Forensics: Methods and Applications provides an accessible and practical approach to the key areas involved in this developing subject. The book contains case studies throughout the text that take the reader from the field, to the lab analysis to the court room, giving a complete insight into the path of forensic evidence and demonstrating how current techniques can be applied to wildlife forensics. The book contains approaches that wildlife forensic investigators and laboratory technicians can employ in investigations and provides the direction and practical advice required by legal and police professionals seeking to gain the evidence needed to prosecute wildlife crimes. The book will bring together in one text various aspects of wildlife forensics, including statistics, toxicology, pathology, entomology, morphological identification, and DNA analysis. This book will be an invaluable reference and will provide investigators, laboratory technicians and students in forensic Science/conservation biology classes with practical guidance and best methods for criminal investigations applied to wildlife crime. Includes practical techniques that wildlife forensic investigators and laboratory technicians can employ in investigations. Includes case studies to illustrate various key methods and applications. Brings together diverse areas of forensic science and demonstrates their application specifically to the field of wildlife crime. Contains methodology boxes to lead readers through the processes of individual techniques. Takes an applied approach to the subject to appeal to both students of the subject and practitioners in the field. Includes a broad introduction to what is meant by 'wildlife crime', how to approach a crime scene and collect evidence and includes chapters dedicated to the key techniques utilized in wildlife investigations. Includes chapters on wildlife forensic pathology; zooanthropological techniques; biological trace evidence analysis; the importance of bitemark evidence; plant and wildlife forensics; best practices and law enforcement.

Nuclear Magnetic Resonance (NMR) spectroscopy, a physical phenomenon based upon the magnetic properties of certain atomic nuclei, has found a wide range of applications in life sciences over recent decades. The dramatic advances in NMR techniques have led to corresponding advances in the ability of NMR to study structure, dynamics and interactions of biological macromolecules in solution under close to physiological conditions. This volume focuses on the use of NMR to study proteins. NMR can be used to determine detailed three-dimensional structures of proteins in solution. Furthermore, it provides information about conformational or chemical exchange, internal mobility and dynamics at timescales varying from pcoseconds to seconds. It is the primary technique used to obtain information on intrinsically disordered (unfolded) proteins, since these proteins will not crystallize easily. NMR is also a very powerful method for the study of interactions of protein with other molecules, whether small molecules (including drugs), nuclear acids or other proteins. This up-to-date volume covers NMR techiniques and their application to proteins, with a focus on practical details. This book will provide a newcomer to NMR with the practical guidance in order to carry out successful experiments with proteins and to analyze the resulting spectra. Those who are familiar with the chemical applications of NMR will also find is useful in understanding the special requirements of protien NMR.

This book presents a balance of theoretical considerations and practical problem solving of electrochemical impedance spectroscopy. This book incorporates the results of the last two decades of research on the theories and applications of impedance spectroscopy, including more detailed reviews of the impedance methods applications in industrial colloids, biomedical sensors and devices, and supercapacitive polymeric films. The book covers all of the topics needed to help readers quickly grasp how to apply their knowledge of impedance spectroscopy methods to their own research problems. It also helps the reader identify whether impedance spectroscopy may be an appropriate method for their particular research problem. This includes understanding how to correctly make impedance measurements, interpret the results, compare results with expected previously published results form similar chemical systems, and use correct mathematical formulas to verify the accuracy of the data. Unique features of the book include theoretical considerations for dealing with modeling, equivalent circuits, and equations in the complex domain, review of impedance instrumentation, best measurement methods for particular systems and alerts to potential sources of errors, equations and circuit diagrams for the most widely used impedance models and applications, figures depicting impedance spectra of typical materials and devices, extensive references to the scientific literature for more information on particular topics and current research, and a review of related techniques and impedance spectroscopy modifications.

Visual attention is a relatively new area of study combining a number of disciplines: artificial neural networks, artificial intelligence, vision science and psychology. The aim is to build computational models similar to human vision in order to solve tough problems for many potential applications including object recognition, unmanned vehicle navigation, and image and video coding and processing. In this book, the authors provide an up to date and highly applied introduction to the topic of visual attention, aiding researchers in creating powerful computer vision systems. Areas covered include the significance of vision research, psychology and computer vision, existing computational visual attention models, and the authors' contributions on visual attention models, and applications in various image and video processing tasks. This book is geared for graduates students and researchers in neural networks, image processing, machine learning, computer vision, and other areas of biologically inspired model building and applications. The book can also be used by practicing engineers looking for techniques involving the application of image coding, video processing, machine vision and brain-like robots to real-world systems. Other students and researchers with interdisciplinary interests will also find this book appealing. Provides a key knowledge boost to developers of image processing applications Is unique in emphasizing the practical utility of attention mechanisms Includes a number of real-world examples that readers can implement in their own work: robot navigation and object selection image and video quality assessment image and video coding Provides codes for users to apply in practical attentional models and mechanisms

An introduction to risk assessment that utilizes key theory and state-of-the-art applications With its balanced coverage of theory and applications along with standards and regulations, Risk Assessment: Theory, Methods, and Applications serves as a comprehensive introduction to the topic. The book serves as a practical guide to current risk analysis and risk assessment, emphasizing the possibility of sudden, major accidents across various areas of practice from machinery and manufacturing processes to nuclear power plants and transportation systems. The author applies a uniform framework to the discussion of each method, setting forth clear objectives and descriptions, while also shedding light on applications, essential resources, and advantages and disadvantages. Following an introduction that provides an overview of risk assessment, the book is organized into two sections that outline key theory, methods, and applications. Introduction to Risk Assessment defines key concepts and details the steps of a thorough risk assessment along with the necessary quantitative risk measures. Chapters outline the overall risk assessment process, and a discussion of accident models and accident causation offers readers new insights into how and why accidents occur to help them make better assessments. Risk Assessment Methods and Applications carefully describes the most relevant methods for risk assessment, including preliminary hazard analysis, HAZOP, fault tree analysis, and event tree analysis. Here, each method is accompanied by a self-contained description as well as workflow diagrams and worksheets that illustrate the use of discussed techniques. Important problem areas in risk assessment, such as barriers and barrier analysis, human errors, and human reliability, are discussed along with uncertainty and sensitivity analysis. Each chapter concludes with a listing of resources for further study of the topic, and detailed appendices outline main results from probability and statistics, related formulas, and a listing of key terms used in risk assessment. A related website features problems that allow readers to test their comprehension of the presented material and supplemental slides to facilitate the learning process. Risk Assessment is an excellent book for courses on risk analysis and risk assessment at the upper-undergraduate and graduate levels. It also serves as a valuable reference for engineers, researchers, consultants, and practitioners who use risk assessment techniques in their everyday work.

The subject of computational plasticity encapsulates the numerical methods used for the finite element simulation of the behaviour of a wide range of engineering materials considered to be plastic – i.e. those that undergo a permanent change of shape in response to an applied force. Computational Methods for Plasticity: Theory and Applications describes the theory of the associated numerical methods for the simulation of a wide range of plastic engineering materials; from the simplest infinitesimal plasticity theory to more complex damage mechanics and finite strain crystal plasticity models. It is split into three parts – basic concepts, small strains and large strains. Beginning with elementary theory and progressing to advanced, complex theory and computer implementation, it is suitable for use at both introductory and advanced levels. The book: Offers a self-contained text that allows the reader to learn computational plasticity theory and its implementation from one volume. Includes many numerical examples that illustrate the application of the methodologies described. Provides introductory material on related disciplines and procedures such as tensor analysis, continuum mechanics and finite elements for non-linear solid mechanics. Is accompanied by purpose-developed finite element software that illustrates many of the techniques discussed in the text, downloadable from the book’s companion website. This comprehensive text will appeal to postgraduate and graduate students of civil, mechanical, aerospace and materials engineering as well as applied mathematics and courses with computational mechanics components. It will also be of interest to research engineers, scientists and software developers working in the field of computational solid mechanics.