Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties.

Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field.

Plastics and Sustainability: Practical Approaches provides a broad overview of sustainability as applied to plastics, offering a range of opportunities and solutions to be applied in an academic or industrial setting. The book begins by introducing the challenges and opportunities relating to plastics and environmental sustainability. This is followed by detailed eco-profiles organized by polymer category. Subsequent chapters explore various approaches to plastics sustainability, with in-depth coverage of incineration technology for energy recovery, pyrolysis for chemical recovery, blending technology, design, packaging, circular economy, and biopolymers. Finally, international policies are summarized. The book aims to provide a broad source of information and a range of options to readers on how to evaluate and improve the sustainability of plastics, with analyses of the advantages and drawbacks of different technologies and materials. Authored by two professional engineers with substantial experience in industry and consultancy, this is a valuable resource for all those looking for a wide-ranging overview of sustainability as applied to plastics, including researchers and advanced students from a range of materials science and engineering disciplines, and engineers, manufacturers, scientists, and R&D professionals from a range of industries.

Shock Compression and Chemical Reaction of Multifunctional Energetic Structural Materials provides an exhaustive overview of the mechanics, kinetics and physio-chemical behavior caused by shock-induced reaction and shock compression on multifunctional energetic structural materials (MESMs). The book covers foundational knowledge on shock waves and Equation of State (EOS), shock parameters, reaction kinetics, impedance matching, and more. In addition, it looks at more advanced subjects such as experimental analysis methods, numerical modeling techniques (from quasi-static to high-strain rates, including void collapse models), how EOS changes when reaction and detonation are involved, and more. Final chapters cover how to obtain EOS curves from experiments and various testing methods and numerical models for non-reactive porous solids and particulate composites, including 1-D reactive flow models. Flyer plate impact experiments are also discussed, as are the applications of hydrocodes and Lagrangian-framework-based methods.

Biomedical Applications of Inorganic Photochemistry, Volume 80 in the Advances in Inorganic Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Chapters in this new release include Photochemical bio-signaling with Ruthenium complexes, Adventures in the photo-uncaging of small molecule bioregulators, Challenges in medicinal inorganic chemistry and best practices to ensure rigor and reproducibility, Strategic Design of Photo-functional Transition Metal Complexes for Targeted Bioimaging and Therapy, Photoactive Manganese carbonyl Complexes with fac-{Mn(CO)3} Moiety: Design, Application, and Potential as Prodrugs in CO Therapy, Mitochondrial Targeting Metal Complexes, and more. Other chapters cover Photoactive Organometallic Compounds with Antimicrobial Properties, Photoactivated platinum anticancer complexes, New ruthenium phthalocyanines liposomal-encapsulated in modulation of nitric oxide and singlet oxygen release: Selectivity cytotoxicity effect on cancerous cell lines, Inorganic Nanoparticles Engineered for Light-Triggered Unconventional Therapies, Mechanistic insight into phot-activation of small inorganic molecules from the biomedical application perspectives, Ruthenium Complexes for Photoactivated Dual Activity: Drug Delivery and Singlet Oxygen Generation, and Leveraging the Photophysical Properties of Rhenium(I) Tricarbonyl Complexes for Biomedical Applications.

Advances in Physical Organic Chemistry, Volume 56 presents the latest reviews of recent work in physical organic chemistry. The book provides a valuable source of information that is ideal not only for 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. Chapters due to be included in this release cover flavin-dependent enzyme catalysed reactions, coacervates and their properties, heavy atom tunnelling, machine learning, acidity and substituent effects.

Machine Learning and Pattern Recognition Methods in Chemistry from Multivariate and Data Driven Modeling outlines key knowledge in this area, combining critical introductory approaches with the latest advanced techniques. Beginning with an introduction of univariate and multivariate statistical analysis, the book then explores multivariate calibration and validation methods. Soft modeling in chemical data analysis, hyperspectral data analysis, and autoencoder applications in analytical chemistry are then discussed, providing useful examples of the techniques in chemistry applications. Drawing on the knowledge of a global team of researchers, this book will be a helpful guide for chemists interested in developing their skills in multivariate data and error analysis.

Annual Reports in Computational Chemistry, Volume 18 in this important serial, highlights new advances in the field, with this new volume presenting interesting chapters on a variety of timely topics, including Atomistic modelling of surface plasmon resonances, Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis, Entropy considerations in catalysis, High level computational chemistry methods, and Computational Organofluorine chemistry.

Atomically Precise Metal Nanoclusters discusses the host of exciting properties that can be better harnessed with a solid understanding of their different structures and subsequent properties at the molecular level. The book delves into the foundational chemistry of numerous key atomically precise clusters and provides guidance on key approaches employed to examine them. Beginning with an introduction to the properties and fundamental nano-chemistry of atomically precise metal nanoclusters, the book then explores key approaches for their synthesis, examination and modification, including chromatography, mass spectrometry, single crystal diffraction, electron microscopy and computational approaches. A final section covers specific nanoclusters and cluster systems. User will find the important knowledge of an experienced team of contributors who provide a detailed guide to understanding, investigating and utilizing these useful structures that is ideal for anyone working in related fields.

Advances in Quantum Chemistry, Volume 86 highlights new advances in the field, with this new volume presenting topics covering Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Multi-reference methods for the description of dynamic and nondynamic electron correlation effects in atoms and molecules, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different TD-CI approaches, and much more. Additional sections cover Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, Relativistic Infinite-order two-component methods for heavy elements, Second quantized approach to exchange energy revised - beyond the S^2 approximation, Calculating atomic states without the Born-Oppenheimer approximation, Convergence of the Correlated Optimized Effective Potential Method, and more.

Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approaches available for accurately assessing the properties of a cluster, while also highlighting how such clusters can be adapted and utilized for the development of novel materials and applications. Sections provide an introduction to the computational methods used to obtain global minima for clusters and effectively analyze bonds, outline experimental approaches to produce clusters, discuss specific applications, and explore cluster reactivity and usage across a number of fields. Drawing on the knowledge of its expert editors and contributors, this book provides a detailed guide to ascertaining the stability, bonding and properties of atomic clusters. Atomic clusters, which exhibit unusual properties, offer huge potential as building blocks for new materials and novel applications, but understanding their properties, stability and bonding is essential in order to accurately understand, characterize and manipulate them for further use. Searching for the most stable geometry of a given cluster is difficult and becomes even more so for clusters of medium and large sizes, where the number of possible isomers sharply increase, hence this book provides a unique and comprehensive approach to the topic and available techniques and applications.

Natural Polymers in Wound Healing and Repair: From Basic Concepts to Emerging Trends presents comprehensive coverage on the development and application of natural polymers in wound healing and repair, including fundamental concepts, traditional approaches, cutting-edge methods and emerging trends. The application of natural polymers has evolved from their use in the simplest wound management material, to drug eluting matrices, to cell-laden constructs, and to 3D bio-printed skin equivalents. This book reflects the remarkable progress that has been made in recent years in this innovative field. This is an essential resource for researchers, scientists, and advanced students across polymer science, biomaterials, bio-based and sustainable materials, biomedicine, biomedical engineering, pharmaceuticals, and materials science and engineering. It will also be valuable to R&D professionals, scientists, technologists and all those working in a medical setting who are interested in the latest developments in advanced materials for wound management, healing and repair.

Radioactivity: History, Science, Vital Uses and Ominous Peril, Third Edition provides an introduction to radioactivity, the building blocks of matter, the fundamental forces in nature, and the role of quarks and force carrier particles. This new edition adds material on the dichotomy between the peaceful applications of radioactivity and the threat to the continued existence of human life from the potential use of more powerful and sophisticated nuclear weapons. The book includes a current review of studies on the probability of nuclear war and treaties, nonproliferation and disarmament, along with historical insights into the achievements of over 100 pioneers and Nobel Laureates. Through multiple worked examples, the book answers many questions for the student, teacher and practitioner as to the origins, properties and practical applications of radioactivity in fields such as medicine, biological and environmental research, industry, safe nuclear power free of greenhouse gases and nuclear fusion. Ratings and Reviews of Previous Editions: CHOICE Magazine, July 2008: "This work provides an overview of the many interesting aspects of the science of radioactive decays, including in-depth chapters that offer reminiscences on the history and important personalities of the field...This book can be useful as supplemental reading or as a reference when developing course material for nuclear physics, nuclear engineering, or health physics lectures. Special attention has been given to a chapter on the role radioactivity plays in everyday life applications...Generally the book is well produced and will be a valuable resource...Many lectures can be lightened up by including material from this work. Summing up: RECOMMENDED. Upper division undergraduates through professionals; technical program students." U. Greife, Colorado School of Mines, USA "I found the biographical accounts of the various stalwarts of Physics inspirational. Most of them, if not all, had to overcome economic hardships or p[ersonal tragedies or had to do their groundbreaking work in the face of tyranny and war. The biographies also highlighted the high standards of moral convictions that the scientists had as they realized the grave implications of some of their work and the potential threats to humanity. This ought to inspire and motivate young men and women aspiring to be physicists. Even people who have been in the field for a while should find your book re-energizing. It certainly had that effect on me." -- Dr. Ramkumar Venkataraman, Canberra Industries, Inc., Meriden, CT, USA Winner of an Honorable Mention in the 2017 PROSE Awards in the category of Chemistry and Physics (https://proseawards.com/winners/2017-award-winners/ )

Jack Sabin, Scientist and Friend, Volume 85 in the Advances in Quantum Chemistry series, highlights new advances in the field, with chapters in this new release including: Elastic scattering of electrons and positrons from alkali atoms, Dissipative dynamics in many-atom systems, Shape sensitive Raman scattering from Nano-particles, Experience in E-learning and Artificial Intelligence, Structure and Correlation of Charges in a Harmonic Trap, Simulation of Molecular Spectroscopy in Binary Solvents, Approach for Orbital and Total Mean Excitation Energies of Atoms, and A New Generation of Quasiparticle Self-Energies. Additional sections cover: The stopping power of relativistic targets, Density functional methods for extended helical systems, Inspecting nlm-distributions due to charge exchange collisions of bare ions with hydrogen, Long-lived molecular dications: a selected probe for double ionization, and much more.

Biodegradability of Conventional Plastics: Opportunities, Challenges, and Misconceptions brings together innovative research on the biodegradability of conventional plastics, providing an extensive overview of approaches and strategies that may be implemented, while also highlighting other methods for alleviating the eventual environmental impact of plastics. The book begins by providing a lifecycle assessment of plastics, the environmental impact of plastic waste, and the factors that affect the biodegradability of plastics. The different categories and terminologies surrounding bio-based plastics and biodegradable plastics are then defined and explained in detail, as are the issues surrounding bioplastics. Other sections discuss biodegradability, approaches for enhanced biodegradability of various major types of plastics, including polyolefins, polyethylene terephthalate (PET), polystyrene, poly(vinyl chloride), automotive plastics and composites, and agricultural plastic waste. The final part of the book focuses on further techniques and emerging areas, including the utilization of chemical additives, nanomaterials, the role of microbes in terms of microbial degradation and microbial attaching, revalorization of plastic waste through industrial biotechnology, and future opportunities and challenges.

Advanced Applications of Biobased Materials: Food, Biomedical, and Environmental Applications brings together cutting-edge developments in the preparation and application of biobased materials. The book begins by providing an overview of biobased materials, their classification, and their physical and chemical modifications. This is followed by a section covering the latest techniques in fabrication, processing and characterization. Subsequent chapters are grouped by application area, offering insights into advanced and emerging utilizations of biobased materials in food, biomedical and environmental applications. Sections cover lifecycle assessment, circular economy, sustainability, and future potential. This is a valuable resource for researchers, scientists and advanced students across polymer science, sustainable materials, biomaterials, materials chemistry, composite science, nanotechnology, biomedical engineering, and environmental science, as well a great book for engineers and R&D with an interest in biobased materials for emerging applications in the areas of biomedicine, food and the environment.

Handbook of Flame Retardants contains an extensive evaluation of the existing literature, products and patents related to flame retardance. As a perfect complement to The Databook of Flame Retardants, this book explains the roles, selection, mechanisms of action, use in different polymers and products, and health and environmental issues of over 350 different products. Chapters highlight the fundamentals of material burning and the associated stages of heat, flame and smoke, properties and mechanisms, and preventive, delaying and extinguishing attributes of 27 chemical groups of flame retardants. Examples of synergistic and antagonistic actions of various additives are discussed next, along with testing methods. The book concludes with chapters providing guidance on optimal selection of flame retardants for various polymers and information on the toxicity of flame retardants and their effects on the environment.

Polymeric Materials in Corrosion Inhibition: Fundamentals and Applications brings together the very latest information and techniques in the preparation and application of a broad range of polymeric materials as corrosion inhibitors in diverse corrosive environments. Sections introduce the fundamentals of polymeric materials, corrosion and corrosion inhibitors and include methodical coverage of polymers as corrosion inhibitors, with separate sections for natural and synthetic polymers. Each chapter guides the reader through the synthesis, properties and application of a specific polymer for corrosion inhibition, including an analysis of advantages and disadvantages and guidance on methods for improved performance. Final chapter cover other important aspects and developments, including adsorption mechanisms, quantum chemical calculations, molecular dynamics and simulations. This is a valuable reference for researchers and advanced students across a range of disciplines, including polymer science, corrosion, electrochemistry, materials science, chemical engineering, and petroleum engineering.

Rare Earth Metal-Organic Framework Hybrid Materials for Luminescence Responsive Chemical Sensors primarily focuses on rare earth functionalized metal-organic framework (MOF) hybrid materials for sensing applications. Sections cover an introduction to the field and key concepts like luminescence, rare earth ion luminescence and luminescence response for chemical sensing. Other section emphasize the luminescence response mode and sensing mechanisms of these important materials, including single mode and dual mode sensing, as well as chemical sensing mechanisms. Final sections outline different kinds of sensing analytes by rare earth functionalized MOFs hybrids and delve into emerging application. This book is suitable for materials scientists and engineers, materials chemists, chemists and chemical engineers. In addition, the material is appropriate for those working in academia and R&D in industry.

Annual Reports on NMR Spectroscopy, Volume 107, the latest release in a series that has established itself as a premier resource for both specialists and non-specialists interested in new techniques and applications pertaining to NMR spectroscopy, includes a variety of updated chapters covering NMR Diffusion Studies, Recent Advances in Understanding of Nucleus Contributions to NMR Nuclear Shieldings, and more.

Mathematics for Physical Chemistry, Fifth Edition includes exercises that enable readers to test their understanding and put theory into practice. Chapters are constructed around a sequence of mathematical topics, progressing gradually into more advanced material, before discussing key mathematical skills, including the analysis of experimental data and-new to this edition-complex variables. Includes additional new content on Mathematica and its advanced applications. Drawing on the experience of its expert authors, this book is the ideal supplementary text for practicing chemists and students wanting to sharpen their mathematics skills and understanding of key mathematical concepts for applications across physical chemistry.

Carbon-Based Metal Free Catalysts: Preparation, Structural and Morphological Property and Application covers the different aspects of carbon-based metal free catalysts, including the fabrication of catalysts from natural sources and carbon allotropes, their manufacturing and design, characterization techniques, and applications. Special features in the book include illustrations and tables which summarize up-to-date information on research carried out on manufacturing, design, characterization and applications of metal free catalysts. This book assembles the information and knowledge on metal free catalysts and emphasizes the concept of green technology in the field of manufacturing and design. It is an ideal reference source for lecturers, students, researchers and industrialists working in the field of new catalyst development, especially polymer composites and is a valuable reference book handbook for teaching, learning, and research.

Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 58, the latest release in this continuous series that covers all aspects of rare earth science, including chemistry, life sciences, materials science and physics, presents interesting chapters on Forensic applications of rare earth materials, and Rare earths, the seventeen-position nob.

Conjugated Polymers for Next-Generation Applications, Volume One: Synthesis, Properties and Optoelectrochemical Devices describes the synthesis and characterization of varied conjugated polymeric materials and their key applications, including active electrode materials for electrochemical capacitors and lithium-ion batteries, along with new ideas of functional materials for next-generation high-energy batteries, a discussion of common design procedures, and the pros and cons of conjugated polymers for certain applications. The book's emphasis lies in the underlying electronic properties of conjugated polymers, their characterization and analysis, and the evaluation of their effectiveness for utilization in energy and electronics applications. This book is ideal for researchers and practitioners in the area of materials science, chemistry and chemical engineering.

Fluid-Solid Reactions, Second Edition takes a detailed and thorough look at the scope of fluid-solid reaction systems, focusing on the four phenomena: external mass transfer, pore diffusion, chemical reaction, and adsorption/desorption. This completely revised new edition builds on the classic original edition through the introduction of cutting-edge new theories and applications, including the formulation and application of a new and convenient law that governs fluid-solid reaction kinetics. This book will be of primary interest to practicing engineers engaged in process research, development, and design in the many fields where fluid-solid reactions are critical to workflow and research. Fluid-solid reactions play a major role in the technology of most industrialized nations. These reactions encompass a very broad field, including the extraction of metals from their ores, the combustion of solid fuels, coal gasification, and the incineration of solid refuse.