NMR Case Studies: Data Analysis of Complicated Molecules provides a detailed discussion of the full logical flow associated with assigning the NMR spectra of complex molecules, also helping readers further develop their NMR spectral assignment skills. The robust case studies present the logic of each assignment, from beginning to end, fully exploring the available range of potential solutions. Readers will gain a better appreciation of various approaches and develop an intuitive sense for when this particular concept should be implemented, thus enhancing their skillsets and providing a host of methodologies potentially amenable to yielding correct assignments. Authored by a scientist with more than 20 years of experience in research and instruction, this book is the ideal reference for anyone in search of application-based content. The book addresses complicated molecules, including corticosteroids, biomolecules, polypeptides, and secondary metabolites.

Annual Reports in Computational Chemistry, Volume 13 provides timely and critical reviews of important topics in computational chemistry. Topics in this new release include chapters on the Quantum Chemical Model for Molecular Properties and Processes at the Extreme High Pressure, a section on Interpreting Bonding and Spectra with Correlated, One-Electron Concepts from Electron Propagator Theory, Benchmark databases of intermolecular interaction energies: design, construction, and significance, Gaussian Accelerated Molecular Dynamics: Theory, Implementation and Applications, and Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced into the Many-Body Expansion by Naive Fragmentation Schemes. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

While the relevant features and properties of nanosystems necessarily depend on nanoscopic details, their performance resides in the macroscopic world. To rationally develop and accurately predict performance of these systems we must tackle problems where multiple length and time scales are coupled. Rather than forcing a single modeling approach to predict an event it was not designed for, a new paradigm must be employed: multiscale modeling. A brilliant solution to a pervasive problem, Multiscale Modeling: From Atoms to Devices offers a number of approaches for which more than one scale is explicitly considered. It provides several alternatives, from coarse-graining sampling of the atomic and mesoscale to Monte Carlo- and thermodynamic-based models that allow sampling of increasingly large scales up to multiscale models able to describe entire devices. Beginning with common techniques for coarse-graining, the book discusses their theoretical background, advantages, and limitations. It examines the application-dependent parameterization characteristics of coarse-graining along with the "finer-trains-coarser" multiscale approach and describes three carefully selected examples in which the parameterization, although based on the same principles, depends on the actual application. The book considers the use of ab initio and density functional theory to obtain parameters needed for larger scale models, the alternative use of density functional theory parameters in a Monte Carlo method, and the use of ab initio and density functional theory as the atomistic technique underlying the calculation of thermodynamics properties of alloy phase stability. Highlighting one of the most challenging tasks for multiscale modelers, Multiscale Modeling: From Atoms to Devices also presents modeling for nanocomposite materials using the embedded fiber finite element method (EFFEM). It emphasizes an ensemble Monte Carlo method to high field-charge transport problems and demonstrates the practical application of modern many-body quantum theories. The author maintains a website with additional information.

Polyurethane Polymers: Blends and Interpenetrating Networks deals with almost all aspects of blends and IPNs formed by polyurethane, including the thermal, mechanical, morphological, and viscoelastic properties of each blend presented in the book. In addition, major applications related to these blends and IPNs are mentioned.

The original Handbook of Surface and Interface Analysis: Methods for Problem-Solving was based on the authors' firm belief that characterization and analysis of surfaces should be conducted in the context of problem solving and not be based on the capabilities of any individual technique. Now, a decade later, trends in science and technology appear to have validated their assertions. Major instrumental assets are generally funded and maintained as central facilities to help potential users make informed decisions about their appropriate use in solving analytical problem(s). Building on the popular first edition, this long-awaited second edition was motivated by the increasingly common industry view that it is more cost-effective to contract out analytical services than to maintain in-house facilities. Guided by that trend, this book focuses on developing strategic thinking for those who decide which facilities to access and where to subcontract analytical work. It covers most of the major tactical issues that are relevant at the location in which data are being produced. New Information in this Second Edition Includes: Electron-optical imaging techniques and associated analytical methods Techniques based on synchrotron sources Convenient and versatile scanning probe group methods Scanning tunneling microscopy, biocompatible materials, and nano-structured materials Assessing benefits and limitations of different methodologies, this volume provides the essential physical basis and common modes of operation for groups of techniques. Exploring methods for characterization and analysis of particular types of materials and/or their relevant applications-the text synergizes traditional and novel ideas to help readers develop a versatile and rational approach to surface and interface analysis.

Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in Metallic Systems. As we have entered the age where theoretical approaches are sufficiently mature to complement and guide experiments in many areas, an understanding of the theoretical tools and approaches to studying metallic systems is essential. Metallic Systems is concerned with enhancing our understanding of the diverse chemistry of metals and metal-containing systems and the applicability of modern quantum chemistry methodologies to study them. Metallic Systems presents brief overviews of most of the popular approaches to quantum chemical treatments and computations of chemical systems that include metals. Attention is given to the potentialities and limitations of first principles Density Functional Theory and dynamics methods (e.g. QM/MM approaches). The book emphasizes the importance of using methods that take into account crucial physical features such as explicit solvation, temperature and dynamics of metal-containing systems. It emphasizes first principles calculations in providing reliable and detailed information concerning electronic structures, mechanisms, and reaction energetics. Accessible to newcomers to the field, Metallic Systems overviews theory underpinning current methodologies. It presents a practical set of modalities for studying metallic systems, assesses current technological barriers, and examines future challenges and topics of exploration.

Integrating fundamental research with the technical applications of this rapidly evolving field, Structure and Functional Properties of Colloidal Systems clearly presents the connections between structure and functional aspects in colloid and interface science. It explores the physical fundamentals of colloid science, new developments of synthesis and conditioning, and many possible applications. Theory Divided into three parts, the book begins with a discussion of the theoretical side of colloid dynamics. It then transitions to dynamically arrested states and capillary forces in colloidal systems at fluid interfaces. Structure Covering the structural aspects of different colloidal systems, the second section examines electric double layers and effective interactions as well as the structure of extremely bimodal suspensions and filaments made up of microsized magnetic particles. The contributors analyze the role played by the attractive interaction, confinement, and external fields on the structure of colloidal systems. They also discuss structural aspects in food emulsions and the rheological properties of structured fluids. Functional MaterialsThe last part focuses on examples of functional colloids. These include polymer colloids, protein-functionalized colloidal particles, magnetic particles, metallic nanoparticles, micro- and nanogels, responsive microgels, colloidal photonic crystals, microfluidics, gel-glass dispersed liquid crystals (GDLCs) devices, and nanoemulsions. This volume provides a sound understanding of the link between the structure and functional properties in two- and three-dimensional colloidal systems. It describes techniques to functionalize colloids, characterization methods, the physical fundamentals of structure formation, diffusion dynamics, transport properties in equilibrium, the physical fundamentals of nonequilibrium systems, the measuring principles to exploit properties in applications, the differences in designing lab experiments and devices, and several application examples.

Often considered the workhorse of the cellular machinery, proteins are responsible for functions ranging from molecular motors to signaling. The broad recognition of their involvement in all cellular processes has led to focused efforts to predict their functions from sequences, and if available, from their structures. An overview of current research directions, Computational Protein-Protein Interactions examines topics in the prediction of protein-protein interactions, including interference with protein-protein interactions and their design. Explores Computational Approaches to Understanding Protein-Protein Interactions Outlining fundamental and applied aspects of the usefulness of computations when approaching protein-protein interactions, this book incorporates different views of the same biochemical problem from sequence to structure to energetics. It covers protein-protein interaction prediction and dynamics, design, drug design for inhibition, and uses for the prediction of function. The text provides general chapters that overview the topic and also includes advanced material. The chapters detail the complexity of protein interaction studies and discuss potential caveats. Addresses the Next Big Problem in Molecular Biology While it is important to predict protein associations, this is a daunting task. Edited by two experts in the field and containing contributions from those at the forefront of research, the book provides a basic outline of major directions in computational protein-protein interactions research at the heart of functional genomics and crucial for drug discovery. It addresses the next big problem in molecular biology: how to create links between all the pieces of the cell jigsaw puzzle.

Designed for scientists and engineers involved in the physical chemistry of antioxidants, the Handbook of Antioxidants contains comprehensive data on the thermodynamics and reactivity of antioxidants. It includes: bond dissociation energies of antioxidants such as phenols (O-H bonds), aromatic amines (N-H bonds), hydroxyl amines (O-H bonds), thiophenols (S-H bonds) o activation energies and rate constants of reactions of peroxyl radicals with antioxidants o rate constants of reactions of phenoxyl, aminyl, and nitroxyl radicals with RH, ROOH, phenols, thiophenols, amines and hydroxyl amines and rate constants of reactions of antioxidants with hydroperoxides and oxygen.

"a gem of a textbook which manages to produce a genuinely fresh, concise yet comprehensive guide" -Mark Leake, University of York "destined to become a standard reference.... Not just a 'how to' handbook but also an accessible primer in the essentials of kinetic theory and practice." -Michael Geeves, University of Kent "covers the entire spectrum of approaches, from the traditional steady state methods to a thorough account of transient kinetics and rapid reaction techniques, and then on to the new single molecule techniques" -Stephen Halford, University of Bristol This illustrated treatment explains the methods used for measuring how much a reaction gets speeded up, as well as the framework for solving problems such as ligand binding and macromolecular folding, using the step-by-step approach of numerical integration. It is a thoroughly modern text, reflecting the recent ability to observe reactions at the single-molecule level, as well as advances in microfluidics which have given rise to femtoscale studies. Kinetics is more important now than ever, and this book is a vibrant and approachable entry for anyone who wants to understand mechanism using transient or single molecule kinetics without getting bogged down in advanced mathematics. Clive R. Bagshaw is Emeritus Professor at the University of Leicester, U.K., and Research Associate at the University of California at Santa Cruz, U.S.A.

This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.

This handbook describes methods of preparation, characterization, toxicity, and therapeutic indices of transition metal complexes of the naturally occurring heterocyclic nucleobases and their derivatives. Modes of coordination are listed together with the relevant spectral data and major methods of investigation. Where appropriate, the spectrum of the sample is included in the pertinent section on spectroscopy. Data on the uncomplexed bases, such as solubility, pK, accepted structure(s) in the solid state and solutions, and the natural occurrence of the base are also included. Volume II of this work provides the spectroscopic data to accompany Volume I. Volume II is divided into two sections: Section 1 summarizes the data and Section 2 is comprised of figures. In Section 1, the complexes are arranged according to the method of study. In Section 2, figures are listed by base type and follow the sequence of Volume I, mainly complexes of the pyrimidine bases, nucleosides and nucleotides, and then purine bases, nucleosides, and nucleotides.

Advances in Physical Organic Chemistry, Volume 51, the latest release in the series, is the definitive resource for authoritative reviews of work in physical organic chemistry. It provides a valuable source of information for not only physical organic chemists applying their expertise to both novel and traditional problems, but also for non-specialists across diverse areas who identify a physical organic component in their approach to research. Its hallmark is a quantitative, molecular level understanding of phenomena across a diverse range of disciplines.

The growth in the world's nuclear industry, motivated by peaking world oil supplies, concerns about the greenhouse effect, and domestic needs for energy independence, has resulted in a heightened focus on the need for next-generation nuclear fuel-cycle technologies. Ion Exchange and Solvent Extraction: A Series of Advances, Volume 19 provides a comprehensive look at the state of the science underlying solvent extraction in its role as the most powerful separation technique for the reprocessing of commercial spent nuclear fuel. Capturing the current technology and scientific progress as it exists today and looking ahead to potential developments, the book examines the overall state of solvent extraction in reprocessing, new molecules for increased selectivity and performance, methods for predicting extractant properties, and actinide-lanthanide group separation. The contributors also explore the simultaneous extraction of radionuclides by mixing extractants, the cause and nature of third-phase formation, the effects of radiation on the solvent and its performance, analytical techniques for measuring process concentrations, new centrifugal contactors for more efficient processing, and new chemistry using novel media. The long-term vision of many professionals in the field entails a proliferation-free nuclear energy economy in which little or no waste is stored or released into the environment and all potential energy values in spent nuclear fuel are recycled. This text opens a window on that possibility, offering insight from world leaders on the cutting edge of nuclear research.

Development Theories and Methods of Fracture-Vug Carbonate Reservoirs explores the theories and methods for successful development of a fracture-vug reservoir by presenting the developmental strategies used in the Tahe oilfield. Some of the theories and methods of developing the Tahe fracture-vug reservoirs have been inspired by two China national research projects: The 'Basic research on development of fracture-vug carbonate reservoirs' (2006-2010), and the 'Basic research on production mechanism and oil recovery enhancement of fracture-vugcarbonate reservoirs' (2011-2015), with support by the National Basic Research Program of China. These theories and methods have facilitated the successful development of the fracture-vug reservoir in the Tahe oilfield, providing effective technologies and inspirations to developing similar reservoirs everywhere.

Unravels Complex Problems through Quantum Monte Carlo Methods Clusters hold the key to our understanding of intermolecular forces and how these affect the physical properties of bulk condensed matter. They can be found in a multitude of important applications, including novel fuel materials, atmospheric chemistry, semiconductors, nanotechnology, and computational biology. Focusing on the class of weakly bound substances known as van derWaals clusters or complexes, Stochastic Simulations of Clusters: Quantum Methods in Flat and Curved Spaces presents advanced quantum simulation techniques for condensed matter. The book develops finite temperature statistical simulation tools and real-time algorithms for the exact solution of the Schroedinger equation. It draws on potential energy models to gain insight into the behavior of minima and transition states. Using Monte Carlo methods as well as ground state variational and diffusion Monte Carlo (DMC) simulations, the author explains how to obtain temperature and quantum effects. He also shows how the path integral approach enables the study of quantum effects at finite temperatures. To overcome timescale problems, this book supplies efficient and accurate methods, such as diagonalization techniques, differential geometry, the path integral method in statistical mechanics, and the DMC approach. Gleaning valuable information from recent research in this area, it presents special techniques for accelerating the convergence of quantum Monte Carlo methods.

In the 20 years since the pilot plant experiments used to develop the concept of electroviscoelasticity, inroads have been made in the understanding of its many related processes. Interfacial Electroviscoelasticity and Electrophoresis meets a massive scientific challenge by presenting deeper research and developments in the basic and applied science and engineering of finely dispersed particles and related systems. Introducing more profound and in-depth treatises related to the liquid-liquid finely dispersed systems (i.e., emulsions and double emulsions), this book describes a new theory developed through the authors' work. These findings are likely to impact other research and applications in a wide array of other fields, considering that the modeling of liquid-liquid interfaces is key to numerous chemical manufacturing processes, including those used for emulsions, suspensions, nanopowders, foams, biocolloids, and plasmas. The authors cover phenomena at the micro, nano, and atto-scales, and their techniques, theory, and supporting data will be of particular interest to nanoscientists, especially with regard to the breaking of emulsions. This groundbreaking book: Takes an interdisciplinary approach to elucidate the momentum transfer and electron transfer phenomena Covers less classical chemical engineering insight and modern molecular and atomic engineering Reviews basic theory of electrokinetics, using the electrophoresis of rigid particles as an example Built around the central themes of hydrodynamic, electrodynamic, and thermodynamic instabilities that occur at interfaces, this book addresses recently developed concepts in the physics, chemistry, and rheological properties of those well-studied interfaces of rigid and deformable particles in homo- and hetero-aggregate dispersed systems. The book also introduces the key phenomenon of electrophoresis, since it is widely adopted either as an analytical tool to characterize the surface properties of colloid-sized particles or in the separation and purification process of both laboratory and industrial scales. The applications and implications of the material presented in the book represent a major contribution to the advanced fundamental, applied, and engineering research of interfacial and colloidal phenomena.

Laboratory Methods in Microfluidics features a range of lab methods and techniques necessary to fully understand microfluidic technology applications. Microfluidics deals with the manipulation of small volumes of fluids at sub-millimeter scale domain channels. This exciting new field is becoming an increasingly popular subject both for research and education in various disciplines of science, including chemistry, chemical engineering and environmental science. The unique properties of microfluidic technologies, such as rapid sample processing and precise control of fluids in assay have made them attractive candidates to replace traditional experimental approaches. Practical for students, instructors, and researchers, this book provides a much-needed, comprehensive new laboratory reference in this rapidly growing and exciting new field of research.

The use of silver as an antibacterial agent has been known for thousands of years. This effect can be amplified by simply reducing the size of silver particles to the nanoscale, with an added advantage of reduction in cost and toxicity. Application of silver nanoparticles to textiles can bring considerable advantages, especially for materials that cannot be washed daily or medical support materials. This book describes a novel synthesis method that the author calls "in situ," in which these nanoparticles are obtained directly on materials. The method is simple and easy to apply and can also be considered green because the reducing agent involved is ascorbic acid, commonly known as vitamin C. It neither requires special modifications in the industrial equipment nor special pressure or temperature conditions. It can be used to grow other metals or metal oxides on a material. The book showcases studies carried out on silver nanoparticles by the author over several years, not only in terms of the synthesis but also the morphological characterization of the substrate to which they were applied. It exhibits SEM images displaying the homogeneity of the silver coating, highlighting that sometimes the simplest way is the best way.

The Beauty of Chemistry in the Words of Writers and in the Hands of Scientists, by Margherita Venturi, Enrico Marchi und Vincenzo Balzani Living in a Cage Is a Restricted Privilege, by Luigi Fabbrizzi Inner and Outer Beauty, by Kenneth N. Raymond und Casey J. Brown The Mechanical Bond: A Work of Art, by Carson J. Bruns und J. Fraser Stoddart The Beauty of Knots at the Molecular Level, by Jean-Pierre Sauvage und David B. Amabilino

The application of quantum mechanics to many-particle systems has been an active area of research in recent years as researchers have looked for ways to tackle difficult problems in this area. The quantum trajectory method provides an efficient computational technique for solving both stationary and time-evolving states, encompassing a large area of quantum mechanics. Quantum Trajectories brings the expertise of an international panel of experts who focus on the epistemological significance of quantum mechanics through the quantum theory of motion. Emphasizing a classical interpretation of quantum mechanics as developed by de Broeglie and Bohm, this volume: Introduces the concept of the quantum theory of motion Explains the connection with conventional quantum mechanics Presents various numerical techniques generated from the Bohmian approach Describes the epistemological significance of quantum trajectories Provides an authoritative account of the foundations of quantum mechanics vis-a-vis that of the Bohmian mechanics The popularity of using the quantum trajectory as a computational tool has exploded over the last decade, finally bringing this methodology to the level of practical applications. Many of the experts in the field who have either developed the methodology or have improved upon it have contributed chapters to this volume, making it a state-of-the-art expression of the field as it exists today and providing insight into the future of this technology.

A compilation of wonderful tributes to the late Ahmed Zewail (1946-2016), considered the 'Father of Femtochemistry', a long-standing icon in the field of physical chemistry, and the father of ultrafast electron-based methods. The book contains testimonies by friends and relatives of Zewail and by outstanding scientists from around the world who worked or have been affiliated with the Nobel prizewinning professor. Each contribution describes the author's own unique experience and personal relationship with Zewail, and includes details of his scientific achievements and the stories around them. Personal and Scientific Reminiscences collects accounts from the most important individuals in the physical and chemical sciences to give us a unique insight into the world and work of one of the great scientists of our time.

A compilation of wonderful tributes to the late Ahmed Zewail (1946-2016), considered the 'Father of Femtochemistry', a long-standing icon in the field of physical chemistry, and the father of ultrafast electron-based methods. The book contains testimonies by friends and relatives of Zewail and by outstanding scientists from around the world who worked or have been affiliated with the Nobel prizewinning professor. Each contribution describes the author's own unique experience and personal relationship with Zewail, and includes details of his scientific achievements and the stories around them. Personal and Scientific Reminiscences collects accounts from the most important individuals in the physical and chemical sciences to give us a unique insight into the world and work of one of the great scientists of our time.

A prominent aspect of quantum theory, tunneling arises in a variety of contexts across several fields of study, including nuclear, atomic, molecular, and optical physics and has led to technologically relevant applications in mesoscopic science. Exploring mechanisms and consequences, Dynamical Tunneling: Theory and Experiment presents the work of international experts who discuss the considerable progress that has been achieved in this arena in the past two decades. Highlights in this volume include: A historical introduction and overview of dynamical tunneling, with case histories ranging from simple and emblematic to complex and involving experimental counterparts An emphasis on the semiclassical theory of tunneling put forth by various research groups using different approaches Developments in tunneling with cold atoms and molecular manifestations Advances in our ability to perform delicate and precise experiments in atomic systems The visualization and control of photonic tunneling The role of dynamical tunneling on energy flow and localization in large molecules In the near future, complex tunneling processes occurring in few and many-body systems will be able to be predicted, understood, and controlled. Comprising all relevant topics and authors in the context of present-day research on dynamical tunneling, this self-contained volume provides readers with the basis for further discovery into the potential of this powerful phenomenon.

John Meurig Thomas is a former Director of the Royal Institution of Great Britain, a former head of the Department of Physical Chemistry and former Master of Peterhouse, University of Cambridge. A world-renowned solid-state, materials and surface chemist, he has been an educator, researcher, academic administrator, author of university texts, government advisor, industrial consultant and trustee of national museums in a career spanning over 50 years. Recipient of many international awards, including the Linus Pauling, Willard-Gibbs, Kapitza, Natta, Stokes, Davy and Faraday medals, he is also a fellow of the Royal Society (1977), of the American Philosophical Society (1993) and of ten other national academies. He is best known for his fundamental work in heterogeneous catalysis, chemical electron microscopy and in the popularisation of science, for which, in conjunction with his services to chemistry, he was knighted (1991). He is also founding editor of three scientific journals and editor or co-editor of some 30 monographs. A new mineral, meurigite, was named in his honour (1995). Most recently in 2016, Sir John was awarded the Royal Medal for Physical Sciences by the Royal Society.Drawn from over 1200 publications, this volume contains a summarised account of Sir John's work, with a selection of the new techniques pioneered and discovered by him and his colleagues. Also included are popular science articles, and various illustrations of techniques which have enhanced our knowledge of many facets of condensed matter science. Contributions from 80 peers, colleagues, former co-workers, students and friends worldwide who have interacted with or been influenced by him are a tribute to the professional and personal life of Sir John, making this book a unique reflective summary of the work of one of the greatest achievers in modern British physical science.