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Physics and Chemistry of Ice is an authoritative summary of state-of the-art research contributions from the world's leading scientists. A key selection of submissions from the 11th International Conference on the Physics and Chemistry of Ice, 2006 are presented here with a foreword by Werner F. Kuhs. An invaluable resource, this book provides researchers and professionals with up-to-date coverage on a wide range of areas in ice science including: •Spectroscopic and diffraction studies •Molecular dynamics simulations •Studies of Ice Mechanics •Quantum mechanical ab initio calculations •Ice and hydrate crystal growth and inhibition studies •Bulk and surface properties of ice and gas hydrates •Snow physics and chemistry This insight into topical aspects of ice research is a key point of reference for physicists, chemists, glaciologists, cryo-biologists and professionals working in the fields of ice and hydrogen bonding.

Compiled to celebrate the centenary of the founding of the Faraday Society in 1903, this collection presents some of the key papers published in Faraday journals over the past one hundred years. The feature articles were all written by leaders in their field, including a number of Nobel Prize winners such as Lord George Porter and John Pople, and cover a breadth of topics demonstrating the wide range of scientific fields which the Faraday Society, and now the RSC Faraday Division, seek to promote. Topics include: Intermolecular Forces; Ultrafast Processes; Astrophysical Chemistry; Polymers; and Electrochemistry. Each article is accompanied by a commentary which puts it in context, describes its influence and shows how the field has developed since its publication. 100 Years of Physical Chemistry: A Collection of Landmark Papers will be welcomed by anyone interested in the historical development of physical chemistry, and will be a valued addition to any library shelf.

Chromic or colour related phenomena are produced in response to a chemical or physical stimulus. This new edition will update the information on all those areas where chemicals or materials interact with light to produce colour, a colour change, or luminescence especially in the imaging, analysis, lighting and display areas. The book has been restructured to show greater emphasis on applications where'coloured'compounds are used to transfer energy or manipulate light in some way therefore reducing the details on classical dyes and pigments. In the past eight years, since the previous edition, there has been a remarkable increase in the number of papers and reviews being produced reflecting the growth of interest in this area. This ongoing research interest is matched by a large number of new technological applications gaining commercial value covering e.g. biomedical areas, energy, data storage, physical colour, bio-inspired materials and photonics. This book appeals to industrial chemists, professionals, postgraduates and as high level recommended reading for colour technology courses.

Conservation of artefacts and heritage materials is an increasingly popular and fascinating area, spanning both historical and scientific disciplines. Materials come in many forms ranging from sunken ships to tapestries, from buildings to books. With this wide range of matrices and materials to analyse and preserve, an interdisciplinary approach is needed drawing upon skills from many areas of knowledge. Conservation Science: Heritage Materials links these fields of research together forming a comprehensive text book that discusses analytical aspects, wall paintings, organic and inorganic materials. It provides up to date information on subjects including research on decay and degradation and an understanding of the deterioration mechanisms of historic and artistic works. Also included are a number of case studies of particularly important finds including the upkeep of the Mary Rose and the preservation of the sail on Nelsons ship HMS Victory. This book provides an essential guide and reference source for those working in all areas of heritage conservation.

The focus of this excellent textbook is the topic of molecular reaction dynamics. The chapters are all written by internationally recognised researchers and, from the outset, the contributors are writing with the young scientist in mind. The easy to use, stand-alone, chapters make it of value to students, teachers, and researchers alike. Subjects covered range from the more traditional topics, such as potential energy surfaces, to more advanced and rapidly developing areas, such as femtochemistry and coherent control. The coverage of reaction dynamics is very broad, so many students studying chemical physics will find elements of this text interesting and useful. Tutorials in Molecular Reaction Dynamics includes extensive references to more advanced texts and research papers, and a series of'Study Boxes'help readers grapple with the more difficult concepts. Each chapter is thoroughly cross-referenced, helping the reader to link concepts from different branches of the subject. Worked problems are included, and each chapter concludes with a selection of problems designed to test understanding of the subjects covered. Supplementary reading material, and worked solutions to the problems, are contained on a secure website.

Industrial and academic scientists face increasing challenges to find cost-effective and environmentally sound methods for converting natural resources into fuels, chemicals and energy. With over 7000 papers published in this field of catalysis each year, keeping up with the literature can be difficult. Catalysis Volume 27 presents critical and comprehensive reviews of the hottest literature published over the last twelve months. Covering major areas such as chemical transformations using two-dimensional hybrid nanocatalysts, conversion of biomass-derived syngas to fuels and catalytic oxidation of organic pollutants in aqueous solution using sulfate radicals, this book is a useful reference for anyone working in catalysis and an essential resource for any library.

Ambient ionization has emerged as one of the hottest and fastest growing topics in mass spectrometry enabling sample analysis with minimal sample preparation. Introducing the subject and explaining the basic concepts and terminology, this book will provide a comprehensive, unique treatise devoted to the subject. Written by acknowledged experts, there are full descriptions on how new ionization techniques work, with an overview of their strengths, weaknesses and applications. This title will bring the reader right up to date, with both applications and theory, and will be suitable as a tutorial text for those starting in the field from a variety of disciplines.

Once considered an inert element, gold has recently gained attention as a catalyst. With hundreds of papers being published each year, this book presents a comprehensive review of this rapidly-evolving field, with contributions by leading experts across the globe. Going through the chapters citing the primary literature, the reader will gain a thorough background to the use of gold in catalysis, as well as the latest methods for the preparation of gold catalysts. Other chapters demonstrate the characterisation and modelling of gold-catalysed reactions, with consideration given to both the fundamentals and commercial applications of this emerging group of catalysts. Written to be accessible by postgraduates and newcomers to the field, this book will also benefit experienced researchers and therefore be an essential reference in the laboratory.

Over 7000 papers are published in the field of catalysis each year. While the majority appear within a handful publications, keeping up with the literature can be difficult. Now in its 26th volume, the Specialist Periodical Report on Catalysis presents critical and comprehensive reviews of the hottest literature published over the last twelve months. Industrial and academic scientists face increasing challenges to find cost-effective and environmentally sound methods for converting natural resources into fuels, chemicals and energy. This series is edited by two leading researchers in the field and provides a balanced and in-depth review of the modern approaches to these challenges, covering major areas of heterogeneous and homogenous catalysis, as well as specific applications of catalysis, such as NOx control, kinetics and experimental techniques, such as microcalorimetry. With chapters detailing specific areas within the field, this series is a comprehensive reference for anyone working in Catalysis and an essential resource for any Library.

Discrete Element Methods (DEM) is a numerical technique for analysing the mechanics and physics of particulate systems. Originated in the late seventies for analysing geotechnical problems, it has seen significant development and is now employed extensively across disciplines. Produced in celebration of the 70th Birthday of Colin Thornton, this book contains a selection of papers concerning advances in discrete element modelling which were presented at the International Symposium on Discrete Element Modelling of Particulate Media held at Birmingham, UK on 28-30th March, 2012. The book showcases the wide application of discrete element modelling in gas-solid fluidisation, particulate flows, liquid-solid systems and quasi-static behaviour. It also reports the recent advancement in coupled DEM with computational fluid dynamics, Lattice Boltzmann Methods for multiphase systems and the novel application of DEM in contact electrification and fracture of granular systems. Aimed at research communities dealing with this technique in the powder handling and formulation industries, this will be a welcomed addition to the literature in this area.

The cost of drug development is increasing, and investment returns are decreasing. The number of drugs approved by FDA is in decline in terms of the number of new molecular entities (NMEs). Amongst the reasons noted for this are the adverse side effects and reduced efficiency of many of the potential compounds. This is a problem both for the pharmaceutical industry and for those suffering from diseases for which there are no or few available treatments. Advances in computational chemistry, computer science, structural biology and molecular biology have all contributed to improved drug design strategies and reduced the time taken for drug discovery. By interfacing cheminformatics and bioinformatics with systems biology we can create a powerful tool for understanding the mechanisms of patho-physiological systems and identifying lead molecules for various diseases. This integration of drug design approaches can also play a crucial role in the prediction and rationalization of drug effects and side effects, improving safety and efficacy and leading to better approval rates. Addressing the lack of knowledge on the fundamental aspects of the various computational tools for drug discovery, this book is a compilation of recent bioinformatics and cheminformatics approaches, and their integration with systems biology. Written primarily for researchers and academics in chem- and bioinformatics, it may also be a useful resource for advanced-level students.

Describing the importance of surfactants in electrochemical investigations related to biologically and environmentally vital chemicals, this book charts the progression of highly responsive electrochemical sensors using surfactants as a modifying agent in the sensor field. It provides contributed chapters from respected researchers on information concerning the activity of target molecules and electron transfer kinetics arising at the surface of the fabricated sensor materials. Surfactant-based electrochemical sensors are of great interest in the quest to find low-cost, fast and highly responsive sensing devices and one aim of this book is to help improve the competence and knowledge in this newly emerging interdisciplinary research area. Attracting an audience of students, academics, industrialists and engineers, it will interest researchers seeking to use non-toxic sensors in their detection challenges.

Since the early 20th century, X-ray and electron scattering has provided a powerful means by which the location of atoms can be identified in gas-phase molecules and condensed matter with sub-atomic spatial resolution. Scattering techniques can also provide valuable observables of the fundamental properties of electrons in matter such as an electron's spin and its energy. In recent years, significant technological developments in both X-ray and electron scattering have paved the way to time-resolved analogues capable of capturing real-time snapshots of transient structures undergoing a photochemical reaction. Structural Dynamics with X-ray and Electron Scattering is a two-part book that firstly introduces the fundamental background to scattering theory and photochemical phenomena of interest. The second part discusses the latest advances and research results from the application of ultrafast scattering techniques to imaging the structure and dynamics of gas-phase molecules and condensed matter. This book aims to provide a unifying platform for X-ray and electron scattering.

Asymmetric autocatalysis is a reaction in which chiral compound acts as a chiral catalyst for its own production. The process is a catalytic automultiplication of the chiral compound leading to an end product with a high enantiomeric excess. It has advantages over non-autocatalytic reactions because the amount of catalyst increases and no loss or deterioration of the catalyst is observed. Additionally, because the catalyst and product have the same structure, the separation of product from the catalyst is not necessary. Asymmetric Autocatalysis provides a comprehensive introduction to the topic of autocatalysis and an in-depth review of the current state of the research. Edited by a team including Professor Kenso Soai, who first described these types of reaction, and written by experts from around the world this book is a great resource for anyone with an interest in organic synthesis, catalysis and chirality.

The term active fluids refers to motions that are created by transforming energy from the surroundings into directed motion. There are many examples, both natural and synthetic, including individual swimming bacteria or motile cells, drops and bubbles that move owing to surface stresses (so-called Marangoni motions), and chemical- or optical-driven colloids. Investigations into active fluids provide new insights into non-equilibrium systems, have the potential for novel applications, and open new directions in physics, chemistry, biology and engineering. This book provides an expert introduction to active fluids systems, covering simple to complex environments. It explains the interplay of chemical processes and hydrodynamics, including the roles of mechanical and rheological properties across active fluids, with reference to experiments, theory, and simulations. These concepts are discussed for a variety of scenarios, such as the trajectories of microswimmers, cell crawling and fluid stirring, and apply to collective behaviours of dense suspensions and active gels. Emerging avenues of research are highlighted, ranging from the role of active processes for biological functions to programmable active materials, showcasing the exciting potential of this rapidly-evolving research field.

Silicon, germanium, and compound semiconductors, among which silicon carbide, gallium arsenide and gallium nitride are the most representative examples, play a withstanding role in the world economy, since they were and still are the keys for the advancement of modern microelectronics and optoelectronics, with a wealth of sister technologies relevant for renewable energy solutions and advanced spectroscopy applications. This textbook will cover the synthesis, spectroscopic characterisation and optimisation of semiconductor materials, accounting for the most recent developments in the field of nanomaterials. It will be of great interest for scholars and instructors to have the chance to look at semiconductor science with a basic chemical approach. Homopolar semiconductors (silicon and germanium) are examined first, considering the role of these materials in modern microelectronics and in photovoltaics. Compound semiconductors (for example, carbides, arsenides, tellurides, nitrides) are also discussed in detail, considering that the chemistry of their preparation is even more critical and their role in photonic applications is strategic. Authored by a leading expert in the field, this easily accessible text is appropriate for advanced undergraduates and postgraduates studying materials science and technology.

Historically the field of heterogeneous catalysis has focused on the design and optimisation of the catalytic materials. However, as these optimisations start to reach diminishing returns, attention has turned to non-conventional means for improving reaction conditions such as the use of ultrasound, plasma, electromagnetic heating and microwave heating. Microwave-assisted catalysis has been demonstrated to be useful in a wide range of applications including ammonia synthesis, desulfurization and production of chemicals from biomass. Advances in Microwave-assisted Heterogeneous Catalysis begins with the basics of microwave heating and the role of microwaves in heterogeneous catalysis. It goes on to cover the mechanisms of microwave specific reaction rate enhancement, microwave-assisted synthesis of porous, nonporous and supported metal catalysts, microwave augmented reactor technology and microwave-induced catalysis. The application of microwave-assisted heterogeneous catalysis in various fields of energy conversion, environmental remediation, and bulk and specialty chemicals synthesis are also discussed, making this a great reference for anyone involved in catalysis research.

Photodynamic therapy (PDT) is increasingly used among health practitioners in combatting a variety of diseases, most notably various types of cancer, and is often utilised in combination with other therapeutic options to enhance efficacy or reduce adverse reactions. Combination Therapies Involving Photodynamic Therapy reviews the current state of development of PDT and presents the foreseeable advancements of combination approaches to therapeutic strategies. This book represents a novel approach to the therapeutic applications of five different technologies including the combinations of photodynamic therapy, photothermal hyperthermia therapy, magnetic hyperthermia therapy, chemotherapy, and cold atmospheric pressure plasma therapy. An ideal companion for students, researchers and practitioners in biological sciences, biotechnology, and photobiological and photochemical sciences, as well as medicinal and pharmaceutical chemistry.

Reaction Mechanisms of Metal Complexes in Solution provides a comprehensive overview of an often-overlooked research area. Despite its importance and recent reshaping of the field, many inorganic chemists have lost an appreciation for the significance of stability constants and the thermodynamic aspects of complex formation. Ideal for newcomers and established researchers in the field this book is a complete treatment of the area covering advanced topics with relevance to biomedical applications, extraction metallurgy, food chemistry and a wealth of other industrial processes and research areas. The book will be of particular interest to postgraduates with an interest in coordination chemistry, catalysis, supramolecular chemistry, metallobiology and related aspects of biochemistry.

This annual review provides critical analysis of the literature on photochemistry and its applications for anyone wanting to keep up to date with the field. Combining reviews on the latest advances in photochemical research with specific topical highlights, this book is the primary resource for anyone wanting succinct and rich information. The volume starts with periodical reports of the recent literature on physical and inorganic aspects, including the molecules of colour, light induced reactions in cryogenic matrices, photobiological systems studied by time-resolved infrared spectroscopy, photophysics and photochemistry of transition metal complexes, recent advances in photocatalytic water splitting, and finally a chapter on time-resolved spectroscopy application of LFP to heterogeneous photocatalysis. Coverage continues in the second part with highlighted topics including, among others, transition metal complexes-based photochemotherapy, advances in polaritonic photochemistry, synthetic strategies based on halogen atom transfer processes and photochemical water oxidation using metal-based chromospheres. This volume will again include a third section entitled SPR Lectures on Photochemistry, providing examples introducing academic readers to a photochemistry topic and precious help for students in photochemistry.

Written by active investigators in the field, this book describes state-of-the-art methods that can accelerate the acquisition of 2D NMR spectra in solution-state NMR. The acquisition of fast multi-dimensional NMR data has motivated numerous ground-breaking developments in NMR pulse sequences and associated data processing methods. These in turn have revolutionized the way 2D NMR acquisitions are performed, at the same time broadening the scope of applications of 2D NMR. The first part of the book provides an in-depth description of the concepts and implementation of major fast 2D NMR methods. The second part follows with illustrations of how such methods can be used in applications that require the acquisition of fast 2D NMR spectra, from reaction monitoring to hyperpolarization, including applications to a broad variety of samples and experimental conditions. Appealing to readers from both the methodology and applications communities, this title will fill a gap in the market for a book focused on small molecule NMR, and researchers from both academia and industry will find a rich plethora of knowledge.

Ever wondered if the chemical processes taking place in space could be related to the origins of life? The authors of this book, both experienced astrochemists, embark on a discussion to find the answers to this question and more, and include a general introduction to astrochemistry for chemistry students. They explore chemistry occurring in the universe from its very early beginnings until the present era. Based on our current understanding, astrochemistry is known to occur in interstellar gas, on dust grains and in interstellar ices, in stellar atmospheres and envelopes, in dense star- and planet-forming regions, and on planets and other bodies in planetary systems. Recent observational discoveries supported by remarkable laboratory work emphasize chemical complexity, leading to answers to the tantalizing question: can this complexity be related to the origin of life? This book provides the tools to enable chemistry students to make their own computational investigations of astrochemistry and directs study across the chemical sciences and astronomy. Concentrating on fundamental processes, this book is a useful teaching aid.

Completely revised and updated, this 2nd Edition of Reactivity and Mechanism in Organic Chemistry is an ideal introduction to the quantitative description of organic reactivity for students in undergraduate and masters chemistry programmes. The book proceeds logically from qualitative molecular orbital theory as a tool for the description of bonding phenomena to combining this with thermochemical data to rationalise concepts such as molecular strain and hyperconjugation. Next, transition state theory, for examining organic reactivity phenomena, is introduced and its relation to energy surfaces and simple rate equations is discussed. On this basis more specific reactivity concepts commonly used in organic chemistry are explored such as the Bell–Evans–Polanyi principle, Marcus theory, HSAB principle, Hammett correlations, the Mayr–Patz equation, and FMO theory. How these reactivity models are applied is demonstrated for pericyclic reactions and selected rearrangement reactions involving transient intermediates such as radicals, diradicals, or carbocations, and for reactions involving classical electrophile/nucleophile combinations.

Artificial photosynthesis is the process of converting solar energy into useful fuels and represents a significant achievement in the production of clean energy for the planet. In the process, energy is generated from water and CO2 reduction using solar-powered photocatalysis. This book provides a comprehensive overview of recently developed, multifunctional materials as visible light-driven catalysts, their mechanisms and applications in solar energy utilisation and conversion. Chapters highlight the use of different approaches such as molecular catalysis, nanomaterials systems, as well as thin-films for solar-driven evolution of renewable fuels, such as hydrogen. This is the first book to give an overview of this area, with chapters specifically interesting for those looking towards industrial applications. With in-depth discussions ranging from understanding, to engineering of materials and applied devices, it will be suitable for industry professionals, researchers and students interested in understanding of the current state of photocatalysis research and its possible applications in the energy domain.

Over the last two decades, advances in the design, miniaturization, and analytical capabilities of portable X-ray fluorescence (pXRF) instrumentation have led to its rapid and widespread adoption in a remarkably diverse range of applications in research and industrial fields. The impetus for this volume was that, as pXRF continues to grow into mainstream use, analysts should be increasingly empowered with the right information to safely and effectively employ pXRF as part of their analytical toolkit. This volume provides introductory and advanced-level users alike with readings on topics ranging from basic principles of pXRF and qualitative and quantitative approaches, through to machine learning and artificial intelligence for enhanced applications. It also includes fundamental guidance on calibrations, the mathematics of calculating uncertainties, and an extensive reference index of all elements and their interactions with X-rays. Contributing authors have provided a wealth of information and case studies in industry-specific chapters. These sections delve into detail on current standard practices in industry and research, including examples from agricultural and geo-exploration sectors, research in art and archaeology, and metals industrial and regulatory applications. As pXRF continues to grow in use in industrial and academic settings, it is essential that practitioners continue to learn, share, and implement informed and effective use of this technique. This volume serves as an accessible guidebook and go-to reference manual for new and experienced users in pXRF to achieve this goal.

In a classical kinetic resolution, two enantiomers of a racemate are transformed into chiral products at different rates with a maximum theoretical yield of 50%. However, the need to reduce costs and waste in synthesis have led to efforts to develop novel resolution procedures proceeding beyond this 50% limited yield. This has led to the evolution of classical kinetic resolution into dynamic kinetic resolution (DKR), allowing a quantitative yield of one of the enantiomers. DKR combines the resolution step of kinetic resolution with an in-situ racemization of the chirally-labile substrate. It is only in the last two decades that chiral green organocatalysts have been demonstrated to be capable of promoting DKRs considerably expanding the synthetic scope of the powerful concept of DKR. Collecting all the developments in the field of DKR, this book shows that a wide variety of organocatalysts allow excellent levels of stereocontrol and yields in many types of transformations. It is a great resource for academics and industrialists interested in green enantioselective catalytic reactions.

Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, considerations towards rigorous foundations for the natural-orbital representation of molecular electronic transitions, quantum and classical embedding schemes for optical properties, machine learning for excited states, ultrafast and wave function-based electron dynamics, and attosecond chemistry.

In an effort to reduce dependency on fossil fuel resources, biomass could essentially be converted into chemicals using high capacity processes. The Fischer–Tropsch Synthesis (FTS) pathway has been chosen as the focus of this book as it is a mature area, and unlike other pathways such as pyrolysis, FTS is a potential way of producing fuel/hydrocarbons with no sulfur, no nitrogen, and no heavy metals contamination, making it a good choice. Integrating technological development and business development rationales to highlight the key technological developments that are necessary to industrialize biofuels on a global scale, this book focusses on the key challenges that still hinder the effective biomass use and the realization of zero fossil fuel use. Traditional biomass to hydrocarbons pathways are covered, showcasing how they are tailored to yield a specific group of chemicals with the aim of reducing downstream processes. New developments are considered, including process synthesis, catalysts, and reactors, etc. Providing an up-to-date overview of the production of specialty chemicals and fuels from biomass via the Fischer–Tropsch Synthesis pathway, this title makes an excellent addition to the libraries of academics and practitioners working in catalysis and chemical engineering.

Smart materials stimulated by chemical or by logical signals hold promise for many applications, including new sensors and actuators for medicine, environmental and process control. In contrast to other books on responsive materials which are restricted to sensing, this volume not only highlights fundamental chemical and physical principles but also focuses on the use of smart materials for applications such as drug delivery, wound healing, cell adhesion, tuneable vesicles, surface control, smart paints and glasses, separations, oil recovery and artificial muscles. In this completely updated and expanded edition, readers are introduced to the area with chapters reflecting the enormous expansion of the field in recent years. Different responsive material systems will be covered including hydrogels, membranes, thin layers, polymer brushes, chemomechanical and imprinted polymers, nanomaterials and silica particles. With contributions from internationally recognised experts, the book will appeal to graduate students and researchers in academia, healthcare and industry interested in functional materials and their applications.

This volume looks at modern approaches to catalysis and reviews the extensive literature. Chapters highlight microkinetic modeling, encapsulated metals for confined catalysis, recent advances on the direct decomposition of NOx and heteropolyacid catalysts. There is also a chapter reviewing methods for estimating adsorption energies on catalytic surfaces, which will provide information from both fundamental and technological points of view. Appealing broadly to researchers in academia and industry, the detailed chapters bridge the gap from academic studies in the laboratory to practical applications in industry, not only for the catalysis field, but also for environmental protection. The book will be of great benefit to any researcher wanting a succinct reference on developments in this area now and looking to the future.

Written for senior undergraduate and graduate students, as well as those chemists unfamiliar with “frustrated Lewis pairs (FLPs)”, this text serves as an introduction to the both the concept and application of FLPs in hydrogenation catalysis. The book begins by setting the stage as it was around the turn of the century. While the dramatic impacts of catalysis were undeniable, there was dependence of such technologies on transition metal chemistry. Contrastingly, the chemistry of main group elements was dominated by Lewis acid-base behavior. However, these perceptions were altered with the discovery of the ability of “frustrated Lewis pairs (FLPs)” to activate dihydrogen. The basic features, and mechanisms of action of these unique main group systems are chronicled, while the evolution of the initial findings to applications in catalytic hydrogenation is discussed. A subsequent chapter focuses on the breadth of organic substrates for which borane based FLP hydrogenations are effective. This is furthered with a chapter on the metal-free enantioselective reductions. FLP chemistry is not limited to systems involving boranes and this book also catalogues a range of FLP hydrogenation catalysts involving elements from across the periodic table. The final chapter in the book describes other directions of interest where the application of the concept of FLPs hydrogenation are beginning to emerge. Ideal for course use and self study, this book provides synthetic chemists with a fresh, expert introduction to the field. The reader will be left recognizing that hydrogenation catalysts is a domain no longer limited to transition metals.

Two-dimensional (2D) materials for photocatalytic applications have attracted attention in recent years due to their unique thickness-dependent physiochemical properties. 2D materials offer enhanced functionality over traditional three-dimensional (3D) photocatalysts due to modified chemical composition and electronic structures, as well as abundant surface active sites. This book reviews the applications of 2D-related nano-materials in solar-driven catalysis, providing an up-to-date introduction to the design and use of 2D-related photo(electro)catalysts. This includes not only application areas such as fine chemicals synthesis, water splitting, CO2 reduction, and N2 fixation, but also catalyst design and preparation. Some typical 2D and 2D-related materials (such as layered double hydroxides (LDHs), layered metal oxides, transition metal dichalcogenide (TMDs), metal–organic frameworks (MOFs), graphene, g-C3N4, etc.) are classified, and relationships between structure and property are demonstrated, with emphasis on how to improve 2D-related materials performance for practical applications. While the focus of this book will primarily be on experimental studies, computational results will serve as a necessary reference. With chapters written by expert researchers in their fields, Photocatalysis Using 2D Nanomaterials will provide advanced undergraduates, postgraduates and other researchers convenient introductions to these topics.

Membrane technology has received great popularity in many industrial sectors and significantly enhanced our abilities to restructure production processes, protect the environment and public health, and provide competitive strategies for separation and purification. However, the need for sustainable development has imposed new targets for this technology, such as more effective/precise separation and stricter admissible limits for the discharge of contaminants into the environment. Focusing on hot topic environment-related applications, Advances in Functional Separation Membranes introduces emerging membranes nanoengineered with attractive functions and discusses their key features. It also provides a comprehensive guide to various design strategies for such functional membranes, making it useful reference for environmental chemists and membrane engineers alike.

Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.

Providing critical analysis of emerging and well-established topics, this book is essential reading for anyone wanting to keep up to date with the literature on photochemistry and its applications. Volume 49 combines reviews on the latest advances in photochemical research with specific highlights in the field. The first section includes periodical reports of the recent literature on physical and inorganic aspects, including reviews of the molecules employed as dyes in art, light induced reactions in cryogenic matrices, photobiological systems studied by time-resolved infrared spectroscopy and photophysics, and photochemistry of transition metal complexes. This selection is completed by reviews of the literature on solar photocatalysis for water decontamination and disinfection and for water splitting/hydrogen production. Coverage continues in the second part with highlighted topics, from the use of aromatic carbonyls as photocatalysts and photoinitiators in synthesis, photoinduced and photocatalysed decarboxylation reactions, development of dye-sensitized solar cells, design of luminescent water-soluble systems, and applications of plasmonic nanoparticles. This volume also includes a third section entitled ‘SPR Lectures on Photochemistry', where leading scientists in photochemistry provide examples to introduce a photochemical topic to academic readers, offering precious assistance to students in this field.

This annual review, the 50th volume in the series, provides critical analysis for anyone wanting to keep up to date with the literature on photochemistry and its applications. This essential volume combines reviews on the latest advances in photochemical research with specific topical highlights in the field. The volume starts with periodical reports of the recent literature on organic and computational aspects, including computational advances in photochemistry, chemiluminescence and dark photochemistry, organic aspects of photochemistry of alkenes, dienes and polyenes, aromatic compounds, oxygen-containing functions and those functions containing other heteroatoms, and finally a chapter on transition metal catalysis. Coverage continues in the second part with highlighted topics including photochemical tools for sensing and controlling biological processes, visible light driven enantioselective processes, photochemical formation of C–Chalcogen bonds, photoelectrocatalysis, photovoltaic techniques, photochemical activation of aryl chlorides, luminescent water-soluble systems and computational analyses of fluorescence absorption spectra. This volume will again include a third section entitled ‘SPR Lectures on Photochemistry', providing examples for academic readers to introduce a photochemistry topic and precious help for students in photochemistry.

Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models. Yet the chemical properties of different isomers can vary hugely. Therefore, to understand the world of chemistry we need to ask what kind of isomers can be produced from a given atomic composition, how are isomers converted into each other, how do they decompose into smaller pieces, and how can they be made from smaller pieces? The answers to these questions will help us to discover new chemistry and new molecules. A potential energy surface (PES) describes a system, such as a molecule, based on geometrical parameters. The mathematical properties of the PES can be used to calculate probable isomer structures as well as how they are formed and how they might behave. Exploration on Quantum Chemical Potential Energy Surfaces focuses on the PES search based on quantum chemical calculations. It describes how to explore the chemical world on PES, discusses fundamental methods and specific techniques developed for efficient exploration on PES, and demonstrates several examples of the PES search for chemical structures and reaction routes.

Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics.Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind – and demonstrations of the effect of – electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.

Quantum tunnelling is one of the strangest phenomena in chemistry, where we see the wave nature of atoms acting in “impossible” ways. By letting molecules pass through the kinetic barrier instead of over it, this effect can lead to chemical reactions even close to the absolute zero, to atypical spectroscopic observations, to bizarre selectivity, or to colossal isotopic effects. Quantum mechanical tunnelling observations might be infrequent in chemistry, but it permeates through all its disciplines producing remarkable chemical outcomes. For that reason, the 21st century has seen a great increase in theoretical and experimental findings involving molecular tunnelling effects, as well as in novel techniques that permit their accurate predictions and analysis. Including experimental, computational and theoretical chapters, from the physical and organic to the biochemistry fields, from the applied to the academic arenas, this new book provides a broad and conceptual perspective on tunnelling reactions and how to study them. Quantum Tunnelling in Molecules is the obligatory stop for both the specialist and those new to this world.

Energy storage material is a hot topic in material science and chemistry. During the past decade, nuclear magnetic resonance (NMR) has emerged as a powerful tool to aid understanding of the working and failing mechanisms of energy storage materials and devices. The aim of this book is to introduce the use of NMR methods for investigating electrochemical storage materials and devices. Presenting a comprehensive overview of NMR spectroscopy and magnetic resonance imaging (MRI) on energy storage materials, the book will include the theory of paramagnetic interactions and relevant calculation methods, a number of specific NMR approaches developed in the past decade for battery materials (e.g. in situ, ex situ NMR, MRI, DNP, 2D NMR, NMR dynamics) and case studies on a variety of related materials. Helping both NMR spectroscopists entering the field of batteries and battery specialists seeking diagnostic methods for material and device degradation, it is written by leading authorities from international research groups in this field.

This volume looks at modern approaches to catalysis and reviews the extensive literature. Chapters highlight application of 2D materials in biomass conversion catalysis, plasmonic photocatalysis, catalytic demonstration of mesoporosity in the hierarchical zeolite and the effect of surface phase oxides on supported metals and catalysis. Looking to the future a chapter on ab initio machine learning for accelerating catalytic materials discovery is included. Appealing broadly to researchers in academia and industry, these illustrative chapters bridge the gap from academic studies in the laboratory to practical applications in industry not only for catalysis field but also for environmental protection. Other chapters with an industrial perspective include heterogeneous and homogeneous catalytic routes for vinyl acetate synthesis, catalysis for production of jet fuel from renewable sources by HDO/HDC and microwave-assisted catalysis for fuel conversion. Chemical reactions in ball mills is also explored. The book will be of great benefit to any researcher wanting a succinct reference on developments in this area now and looking to the future.

Photochemistry is an important facet in the study of the origin of life and prebiotic chemistry. Solar photons are the unique source of the large amounts of energy likely required to initiate the organisation of matter to produce biological life. The Miller–Urey experiment simulated the conditions thought to be present on the early earth and supported the hypothesis that under such conditions complex organic compounds could be synthesised from simpler inorganic precursors. The experiment inspired many others, including the production of various alcohols, aldehydes and organic acids through UV-photolysis of water vapour with carbon monoxide. This book covers the photochemical aspects of the study of prebiotic and origin of life chemistry an ideal companion for postgraduates and researchers in prebiotic chemistry, photochemistry, photobiology, chemical biology and astrochemistry.

CHEMISTRY STUDENT GUIDES. GUIDED BY STUDENTS For any student who has ever struggled with a mathematical understanding of chemistry, this book is for you. Mathematics is the essential tool for physical scientists. We know that confidence in using mathematics early on in a chemistry degree builds a solid foundation for further study. However, applying the abstract mathematics taught in schools to chemical phenomena is one of the biggest challenges that chemistry students face. In this book, we take a ‘chemistry-first'approach. We link the mathematics to recognisable chemical concepts, building on high school chemistry, to facilitate deeper understanding. We cover the practical mathematical skills, including representation of data as tables and graphs, and give an overview of error handling in the physical sciences. More advanced mathematical concepts are introduced, using calculus to determine kinetic rate laws, intermolecular forces and in quantifying energetic change in thermodynamics. We also introduce the concept of the complex number and its role in considering quantum wave functions, widely used in computational chemistry. There are worked examples and problem sets to provide plenty of practise material to build proficiency. We also include insights from real students, which identify common problem areas and provide the prompts that helped them to overcome these. Chemistry Student Guides are written with current students involved at every stage, guiding the books towards the most challenging aspects of the topic.

This book contains the latest information on all aspects of the most important chemical thermodynamic properties of Gibbs energy and Helmholtz energy, as related to fluids. Both the Gibbs energy and Helmholtz energy are very important in the fields of thermodynamics and material properties as many other properties are obtained from the temperature or pressure dependence. Bringing all the information into one authoritative survey, the book is written by acknowledged world experts in their respective fields. Each of the chapters will cover theory, experimental methods and techniques and results for all types of liquids and vapours. This book is the fourth in the series of Thermodynamic Properties related to liquids, solutions and vapours, edited by Emmerich Wilhelm and Trevor Letcher. The previous books were: Heat Capacities (2010), Volume Properties (2015), and Enthalpy (2017). This book fills the gap in fundamental thermodynamic properties and is the last in the series.

This volume combines reviews on the latest advances in photochemical research with specific topical highlights in the field. Starting with periodical reports of the recent literature on organic and computational aspects including reports on computational photochemistry and chemiluminescence of biological and nanotechnological molecules, photochemistry of alkenes, dienes and polyenes, aromatic compounds and oxygen-containing functions. The final chapter of this section is a review of industrial application of photochemistry from 2014 to 2019. Coverage continues with highlighted topics, in the second part, from ruthenium-caged bioactive compounds, advances in logically and light induced systems, developments of metal-free photocatalysts, photoresponsive organophosphorus materials and applications of photo-fragmentation in synthesis, photo-click chemistry and azo-based molecular photoswitches. This volume will again include a section entitled ‘SPR Lectures on Photochemistry', a collection of examples for academic readers to introduce a photochemistry topic and precious help for students in photochemistry. Providing critical analysis of the topics, this book is essential reading for anyone wanting to keep up to date with the literature on photochemistry and its applications.'A certain amount of energy destroys the same amount of CO2 according to the whether it is administered continuously or intermittently. In order to rationalize this result there are two possibilities, either the destruction of CO2 further occurred in the dark periods, which would lead to the same form of energy storing form, or in the illuminated period the reaction goes at twice the rate.'O. Warburg, Biochem. Z., 1919, 100, 230–270.

Porphyrin-based Supramolecular Architectures focuses on the most recent developments in the field, emphasizing the cutting-edge research in a diverse range of applications. Designed for readers considering the unprecedented prosperity of porous materials research, chapters will cover both strategies for structure design (such as MOFs and COFs) as well as emerging applications including CO2 fixation, catalysis and photodynamic therapy. With contributions from global experts, this title will be of interest to graduate students and researchers in supramolecular chemistry, organic chemistry, inorganic chemistry, physical chemistry, organometallic chemistry, solid-state chemistry, catalysis and (porous) materials science.

Vanadium is one of the more abundant elements in the Earth's crust and exhibits a wide range of oxidation states in its compounds making it potentially a more sustainable and more economical choice as a catalyst than the noble metals. A wide variety of reactions have been found to be catalysed by homogeneous, supported and heterogeneous vanadium complexes and the number of applications is growing fast. Bringing together the research on the catalytic uses of this element into one essential resource, including theoretical perspectives on proposed mechanisms for vanadium catalysis and an overview of its relevance in biological processes, this book is a useful reference for industrial and academic chemists alike.

Polymers with redox properties are electroactive macromolecules containing localized sites or groups that can be oxidized and reduced. Depending on the oxidation state, redox polymers can present different electronic, optical, mechanical or chemical properties. These polymers are finding new applications in materials science, as well as being included in the design of a number of electrochemical devices. Redox Polymers for Energy and Nanomedicine highlights trends in the chemistry, characterization and application of polymers with redox properties. The book starts with an introduction to redox polymers and covers several important topics including redox polymer types, state-of-the-art characterization techniques, synthetic strategies and theory and computational studies. The second part is devoted to the redox polymers applied in energy and nanomedicine. First, the most important redox polymer families in energy storage are reviewed, i.e, radical, phenothiazine, carbonyl and catechol containing polymers. The book also contains recent developments in redox polymers for biofuel cells and all-organic batteries. Second, the emerging applications of redox polymers in nanomedicine technologies such as, tissue engineering, drug-delivery, actuators or biosensors are explained in detail. With contributions from global experts, the book will be of interest to graduate students and researchers working in polymer science, electrochemistry, energy research and nanomedicine.

CO2-responsive materials are a relatively recent innovation. In general, stimuli-responsive materials exhibit reversible changes in their physical or chemical properties in response to external triggers such as temperature, pH, light, or voltage. However, there are often limitations in applying these triggers including economic and environmental costs, and product contamination. The realization that CO2 can be used as an effective trigger for stimulating changes in material properties has prompted a surge in interest in this area within the past few years, with numerous new studies currently underway in several countries. CO2 is an ideal trigger for switchable or stimuli-responsive materials because it is benign, inexpensive, green, abundant, and does not accumulate in the system. Many different CO2-responsive materials including polymers, latexes, solvents, solutes, gels, surfactants, and catalysts have been prepared. Summarizing recent progress in the preparation, self-assembly, and functional applications of CO2-responsive materials, this book explores the physical chemistry of CO2-switching, including constraints on structural design and process conditions, together with applications. With emphasis on the environmental, health, and safety advantages and disadvantages compared to conventional materials, it is ideal for researchers and industrialists working in green chemistry, chemical engineering, and polymer chemistry.

The chemistry that occurs within confined spaces is the product of a collection of forces, often beyond the molecule, and is not easily ascribed to singular factors. There is a breadth of material types that can define a confined space (e.g. macrocycles, interlocked molecules, porous and non-porous crystals, organic and inorganic/coordination cages) which are rarely discussed together. Studies of supramolecular entities in the solution and solid states are also not often compared in the same discussion, even though the concepts are often similar or can be easily transferred between the two. Chapters in this book combine classical host-guest chemistry with catalysis, reactivity, and modern supramolecular chemistry. They cover the many different technologies used to describe and understand reactivity in confined spaces in one accessible title.With contributions from leading experts, Reactivity in Confined Spaces will be relevant for graduate students and researchers working in supramolecular chemistry, both organic- and inorganic-based, homogeneous and heterogeneous catalysis, polymer chemistry, and materials science in general.

The chemistry of nanomaterials has developed considerably in the past two decades, and concepts that have emerged from these developments are now well established. The surface modification of nanoparticles is a subject of intense research interest given its importance for many applications across a number of disciplines. This comprehensive guide is the first to be devoted to the surface chemistry of inorganic nanocrystals. Following an introduction to the physical chemistry of surfaces, chapters cover topics such as the surface modification of nanoparticles, water compatible, polymer-based, and inorganic nanocomposites, as well as relevant applications in catalysis, biotechnology and nanomedicine. Highlighting recent advances, Surface Chemistry of Colloidal Nanocrystals provides an integrated approach to chemical aspects related to the surface of nanocrystals. Written by prestigious scientists, this will be a useful resource for students and researchers working in surface science, nanoscience and materials science as well as those interested in the applications of the nanomaterials in areas such as health science, biology, and environmental engineering.

Catalysts are required for a variety of applications and researchers are increasingly challenged to find cost effective and environmentally benign catalysts to use. This volume looks at modern approaches to catalysis and reviews the extensive literature. Chapters highlight reactions active under oxidative coupling of methane conditions and how they are interlinked, heterogeneous nickel catalysts and their use in laboratory and industry, the reaction mechanism of heterogeneous catalysis with the surface science probe, the concepts of electroless deposition (ED) methods for preparation of true bimetallic catalysts, the general subject of metal-support interactions occurring over ruthenium-based catalysts and benzene as the target volatile organic compound (VOC). Appealing broadly to researchers in academia and industry, these illustrative chapters bridge the gap from academic studies in the laboratory to practical applications in industry not only for catalysis field but also for environmental protection. The book will be of great benefit to any researcher wanting a succinct reference on developments in this area now and looking to the future.

Heterogeneous catalysis plays a central role in the global energy paradigm, with practically all energy-related process relying on a catalyst at a certain point. The application of heterogeneous catalysts will be of paramount importance to achieve the transition towards low carbon and sustainable societies. This book provides an overview of the design, limitations and challenges of heterogeneous catalysts for energy applications. In an attempt to cover a broad spectrum of scenarios, the book considers traditional processes linked to fossil fuels such as reforming and hydrocracking, as well as catalysis for sustainable energy applications such as hydrogen production, photocatalysis, biomass upgrading and conversion of CO2 to clean fuels. Novel approaches in catalysts design are covered, including microchannel reactors and structured catalysts, catalytic membranes and ionic liquids. With contributions from leaders in the field, Heterogeneous Catalysis for Energy Applications will be an essential toolkit for chemists, physicists, chemical engineers and industrials working on energy.

Oxidation reactions are an important chemical transformation in both academia and industry. Among the major advances in the field has been the development of catalytic processes, which are not only selective and efficient, but also allow the replacement of common stoichiometric oxidants with molecular oxygen, ideally from air at atmospheric pressure. This results in processes with higher atom efficiency, where water is the only side product in line with the principles of green chemistry. Focusing on the use of molecular oxygen as the terminal oxidant, this book covers recent advances in both heterogeneous and homogeneous systems, with and without metals and on the “taming” of the highly reactive oxygen gas by use of micro-flow reactors and membranes. A useful reference for industrial and academic chemists working on oxidation processes, as well as green chemists.

Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.

Cucurbiturils (CBs) are a young family of molecular containers, able to form stable complexes with various guests, including drug molecules, amino acids and peptides, saccharides, dyes, hydrocarbons, perfluorinated hydrocarbons, and proteins. Since the discovery of the first CB, the field has seen tremendous growth with respect to the synthesis of new homologues and derivatives, the discovery of record binding affinities of guest molecules in their hydrophobic cavity, and associated applications ranging from sensing to drug delivery. Cucurbiturils and Related Macrocycles provides a complete overview of CB chemistry, covering the fundamental aspects including its history, synthesis, host–guest chemistry and the thermodynamic basis thereof. The book will tackle specialist topics such as redox chemistry of CB complexes and CBs in the gas phase, and will address the recent trends of the application of CBs in other fields including biology and materials. Edited by a pioneer of cucurbituril chemistry, and with contributions from global experts, this title will appeal to students and researchers working in supramolecular chemistry, materials chemistry, nanotechnology, organic chemistry, biochemistry and chemical biology.

Electrogenerated chemiluminescence (ECL) is a powerful and versatile analytical technique, which is widely applied for biosensing and successfully commercialized in the healthcare diagnostic market. After introducing the fundamental concepts, this book will highlight the recent analytical applications with a special focus on immunoassays, genotoxicity, imaging, DNA and enzymatic assays. The topic is clearly at the frontier between several scientific domains involving analytical chemistry, electrochemistry, photochemistry, materials science, nanoscience and biology. This book is ideal for graduate students, academics and researchers in industry looking for a comprehensive guide to the different aspects of electrogenerated chemiluminescence.

Smart materials are of significant interest and this is the first textbook to provide a comprehensive graduate level view of topics that relate to this field. Fundamentals of Smart Materials consists of a workbook and solutions manual covering the basics of different functional material systems aimed at advanced undergraduate and postgraduate students. Topics include piezoelectric materials, magnetostrictive materials, shape memory alloys, mechanochromic materials, thermochromic materials, chemomechanical polymers and self-healing materials. Each chapter provides an introduction to the material, its applications and uses with example problems, fabrication and manufacturing techniques, conclusions, homework problems and a bibliography. Edited by a leading researcher in smart materials, the textbook can be adopted by teachers in materials science and engineering, chemistry, physics and chemical engineering.

Breaking down large biomolecules into fragments in a controlled manner is key to modern biomolecular mass spectrometry. This book is a high-level introduction, as well as a reference work for experienced users, to ECD, ETD, EDD, NETD, UVPD, SID, and other advanced fragmentation methods. It provides a comprehensive overview of their history, mechanisms, instrumentation, and key applications. With contributions from leading experts, this book will act as an authoritative guide to these methods. Aimed at postgraduate and professional researchers, mainly in academia, but also in industry, it can be used as supplementary reading for advanced students on mass spectrometry or analytical (bio)chemistry courses.

London dispersion interactions are responsible for numerous phenomena in physics, chemistry and biology. Recent years have seen the development of new, physically well-founded models, and dispersion-corrected density functional theory (DFT) is now a hot topic of research. This book is an overview of current understanding of the physical origin and modelling of London dispersion forces manifested at an atomic level. It covers a wide range of system, from small intermolecular complexes, to organic molecules and crystalline solids, through to biological macromolecules and nanostructures. In presenting a broad overview of the of the physical foundations of dispersion forces, the book provides theoretical, physical and synthetic chemists, as well as solid-state physicists, with a systematic understanding of the origins and consequences of these ubiquitous interactions. The presentation is designed to be accessible to anyone with intermediate undergraduate mathematics, physics and chemistry.

Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, boron clusters, molecular modeling of inclusion complexes, modelling of circular dichroism for DNA and proteins, and the interface effect of nanocomposites as electrode materials for Li/Na ion batteries.

Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, isomerism in polyoxometalate chemistry, modelling molecular magnets, molecular modelling of cyclodextrin inclusion complexes and graphene nanoribbons heterojunctions.

Catalysis remains a key technology in a huge number of industrial processes in the 21st century. The catalytic properties of precious metals such as platinum and palladium are well understood. However, these metals are expensive and their supply is limited. Earth-abundant elements such as iron and nickel are, as the name suggests, in plentiful supply and much cheaper to use, but research on their use in catalysis has, historically, lagged behind. As researchers and companies increasingly look for ways to reduce costs and improve the sustainability of their processes there has been a renewed interest in these earth-abundant elements. This book presents a detailed overview of current research on the catalytic uses of the most Earth-abundant elements. Highlighting the top ten most Earth-abundant elements and their various roles in modern synthetic chemistry: s-block metals (Na, K, Mg, Ca), first-row transition metals (Ti, Mn, Fe), and p-block elements (Al, Si, P). The significant stoichiometric use of these elements, and their use as acid, base, dual, and/or redox catalysts will be discussed. It will be of use to industrial and academic researchers as well as graduate students with an interest in catalysis and sustainability.

Building on decades of “host-guest” research, recent years have seen a surge of activity in water-soluble supramolecular receptors for protein recognition and assembly. Progress has been particularly rich in the area of calixarenes, cucurbiturils and molecular tweezers. Emerging applications include controlled protein assembly in solution, crystal engineering, supramolecular control of catalysis (both in vitro and in vivo), as well as novel mechanisms of protein-interaction inhibition with relevance to amyloids and disease. One challenge at the interface of supramolecular chemistry and protein science is to increase interaction and collaboration between chemists and biochemists/structural biologists.This book addresses the exciting interface of supramolecular chemistry and protein science. Chapters cover supramolecular approaches to protein recognition, assembly and regulation. Principles outlined will highlight the opportunities that are readily accessible to collaborating chemists and biochemists, enriching the breadth and scope of this multidisciplinary field. Supramolecular Protein Chemistry will be of particular interest to graduate students and researchers working in supramolecular chemistry, protein science, self-assembly, biomaterials, biomedicine and biotechnology.

Historically pharmaceutical and fine chemical products have been synthesised using batch methods, but increasingly chemists are looking towards flow chemistry as a greener and more efficient alternative. In flow chemistry reactions are performed in a reactor with the reactants pumped through it. It has the benefit of being easily scaled up and it is straightforward to integrate synthesis, workup and analysis into one system. Flow chemistry is considered a greener alternative to batch chemistry because it is easier to control and minimise hazardous intermediates and by-products. There is significant interest in the use of flow chemistry both in the lab and on an industrial scale. Flow Chemistry provides an update on recent advances that have been made in the field. Particular emphasis is given to the new integrated approaches that bring together several elements to implement flow processes as a regular green chemistry tool for the chemical industries. With chapter contributions from several well-known experts in the field, this book is a valuable resource for researchers working in green chemistry and synthesis, chemical engineers and industrial chemists working in the pharmaceutical and fine chemicals industries.

Academic and industrial research around polymer-based colloids is huge, driven both by the development of mature technologies, e.g. latexes for coatings, as well as the advancement of new materials and applications, such as building blocks for 2D/3D structures and medicine. Edited by two world-renowned leaders in polymer science and engineering, this is a fundamental text for the field. Based on a specialised course by the editors, this book provides the reader with an invaluable single source of reference. The first section describes formation, explaining basic properties of emulsions and dispersion polymerization, microfluidic approaches to produce polymer-based colloids and formation via directed self-assembly. The next section details characterisation methodologies from microscopy and small angle scattering, to surface science and simulations. The final chapters close with applications, including Pickering emulsions and molecular engineering for materials development. A comprehensive guide to polymer colloids, with contributions by leaders in their respective areas, this book is a must-have for researchers and practitioners working across polymers, soft matter and chemical and molecular engineering.

A Working Method Approach for Introductory Physical Chemistry Calculations is a concise inexpensive introduction to first year chemistry that is aimed at students who are weak in chemistry or have no chemistry on entry to university. Such students usually find physical chemistry the most difficult part of the chemistry course, and within this section numerical problem solving is an additional difficulty. The text should also be invaluable to first year intending chemists. This text provides an introduction to physical chemistry and the gas laws, followed by chapters on thermodynamics, chemical equilibrium, electrochemistry and chemical kinetics. Each section involves a brief introduction followed by a representative examination question, which is broken down into a proposed working method. Both short multiple-choice questions and related full examination-type questions are included. This book will prove invaluable to students who need encouragement in a logical approach to problem solving in physical chemistry, teaching them to think for themselves when faced with a problem.

Chemical formulation can be traced back to Stone Age times, when hunter-gatherers attached flint arrowheads to shafts using a resin made from birch bark and beeswax. Today, formulated preparations are part of everyday life. Formulations based on surfactants are by far the most prolific, from shampoos and shower gels to emulsion paint and polishes. This book discusses the chemical technology of surfactants and related chemicals, using over forty examples of everyday products. Some basic theory on surface chemistry, molecular interactions and surfactant function is included to aid understanding. Chemical Formulation: An Overview of Surfactant-based Preparations Used in Everyday Life then goes on to look at wider aspects such as surfactant manufacture, raw materials, environment, sustainability, analysis and testing. Throughout, common chemical names are used for formulation chemicals, further aiding the readability of the book. Bridging the gap between theory and application, this book will be invaluable to anyone wishing to broaden their knowledge of applied chemistry, including students on A level, BTEC and technician courses. It will also be of benefit to those new to the formulation industry.

To appreciate the chemistry and physical properties of complexes of the transition series, an understanding of metal-ligand interactions applied to complexes of the d-block is needed. Metal Ligand Bonding aims to provide this through an accessible, detailed, non-mathematical approach. Initial chapters detail the crystal-field model, using it to describe the use of magnetic measurements to distinguish complexes with different electronic configurations and geometries. Subsequent chapters look at the molecular orbital theory of transition metal complexes using a pictorial approach. Bonding in octahedral complexes is explored and electronic spectra and magnetic properties are given extensive coverage. The material addressed in this book forms the foundation of undergraduate lecture courses on d-block chemistry and facilitates learning through various key features, including: full colour diagrams; in-text questions with answers; revision exercises and clearly defined learning outcomes to encourage a reflective approach to study; an associated website; and experimental data and observations from everyday life. A basic knowledge of atomic and molecular orbitals as applied to main group elements is assumed.

Introducing the application of free energy correlations to elucidating the mechanisms of organic and bio-organic reactions, this book provides a new and illuminating way of approaching a potentially complex topic. The idea of how free energy correlations derive from polar substituent change is introduced, and common pitfalls encountered in the application of free energy relationships are described, along with the use of these anomalies in mechanistic studies. The concept of effective charge is described in detail, with examples of its application. Throughout, worked answers are provided for the problems posed. Databases of parameters, an extensive bibliography and comprehensive lists of further reading are also included. The text provides an invaluable source of information to senior undergraduates, postgraduates and to industrial researchers with an interest in mechanistic studies. It is the first such book in more than thirty years.

Hydrogenation is a key reaction in both the food and petrochemical industries, where it is used to reduce carbon–carbon double bonds. Without a catalyst, hydrogenation reactions require extreme temperatures to occur, meaning catalysts are essential for the reaction to be industrially useful. During the past decade, the properties of many carbon nanomaterials that are relevant to hydrogenation catalysis have been described, including carbon nanotubes (CNTs), carbon nanofibers (CNFs), carbon nanohorns (CNHs), graphene oxide (GO), reduced graphene oxides (rGO) and fullerenes, that are relevant to hydrogenation catalysis, have been described. For many of these the production methods have advanced to the commercial stage. Numerous studies on the development of catalysts on carbon nano-supports have appeared in the scientific literature and these catalysts have shown remarkable activity and specificity. Carbon Nanomaterials in Hydrogenation Catalysis is a valuable reference for researchers and chemical engineers working on improving hydrogenation processes and those interested in applications for carbon nanomaterials. Covering their production, modification and applications as a catalyst support this book provides an in-depth review of the current state-of-the art in using carbon nanomaterials for hydrogenation reactions.

Photoaging results from chronic exposure to UV radiation and is an increasingly common clinical feature, with an aging population the clinical burden is likely to increase despite advances in our understanding of the pathology and development of improved treatments. This book will present and review the latest progress from the forefront of translational research in cutaneous photoaging. The core chapters focus on the current understanding of the biochemical mechanisms of photoageing and lead on to aspects of photoprotection and photomedicine to provide a complete picture of the current field and a context for the importance of the basic mechanistic understanding. With a global team of authors Cutaneous Photoaging provides an international perspective on the causes, consequences, pathophysiology and treatment of photoaging, ideal for dermatologists, students and professionals in photoscience.

Nanoparticles exhibit a range of different properties when compared to bulk materials. Their high surface-area to volume ratio makes them particularly attractive for use as catalysts and recent years have seen an explosion of research in this area. The ability to fine-tune the size and structure of nanoparticles means that it is possible to design catalytic materials for improved activity or specificity. As catalysis is one of the key technologies for more sustainable production of both chemicals and energy, the past few years have seen increasing numbers of nanomaterials reported for these applications. Depending on the application, a number of different catalyst synthesis and optimization protocols can be used. This book provides comprehensive links between the design and fabrication method for nanoparticles and their catalytic performance (activity, selectivity and stability) in various applications. Presenting an introduction to the concept of catalyst design and recent developments in the preparation and characterisation of nanomaterials, followed by several chapters on the design of catalysts for specific applications, this book is a valuable resource for researchers working on catalytic reactions, industrial processes and nanomaterial applications.

Catalysts are required for a variety of applications and researchers are increasingly challenged to find cost effective and environmentally benign catalysts to use. This volume looks at modern approaches to catalysis and reviews the extensive literature including direct methane conversion, nanocomposite catalysts for transformation of biofuels into syngas and hydrogen, and catalytic wet air oxidation technology for industrial wastewater treatment. Appealing broadly to researchers in academia and industry, it will be of great benefit to any researcher wanting a succinct reference on developments in this area now and looking to the future.

Presenting the basic science of semiconductor photocatalysis together with the various practical applications, this textbook is ideal for graduate students. It covers fundamental principles and applicable techniques of light, solid state physics, electrochemistry, reaction kinetics, and materials processing. A solid understanding of semiconductor photoelectrochemistry is developed through discussing the basic properties of a representative photocatalytic material, TiO2; the basic science of the light absorption phenomenon and the application to the powder suspension useful for the photocatalytic research; and the electronic state of semiconductors. Following this, the textbook moves on to explore photoelectrochemistry; the mechanism and kinetic analysis of photocatalytic reactions; typical fabrication methods of common photocatalysts and the factors for improving photocatalytic activity; and evaluation methods of photocatalytic activity. The textbook concludes by looking at the future prospects of the applications of photocatalysis. This introductory textbook provides a foundation in photocatalysis to supplement graduate courses in catalysis, environmental science, materials science and chemical engineering.

This book is a practical, easy to use guide for readers with limited experience of molecular modelling. It will provide students at the undergraduate and early postgraduate chemistry level with a similar entry to modelling. The needs of independent readers are catered for by the inclusion of instructions for acquiring and setting up a suitable computer. Unlike many other textbooks in this field, the authors avoid extensive discussion around complex mathematical foundations behind the methods, choosing instead to provide the reader with the choice of methods themselves. To further these aims of the book, compact discs are included that provide a comprehensive suite of modelling software and datasets. The continuing interest of the pharmaceutical industry in molecular modelling in early stage drug design is recognized by the inclusion of chapters Medicinal Chemistry and Drug Discovery. There is a chapter on modelling of the solid state, a subject that is also of importance for pharma, where problems due to polymorphism in the crystalline forms of drugs are often encountered in the later design stages.

There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published in 2009. This new edition has been thoroughly revised and updated to reflect the advances. The underlying theme of the book is still the need for computer systems that work with uncertain or qualitative data to support decision-making based on reasoned judgements. With the continuing evolution of regulations for the assessment of chemical hazards, and changes in thinking about how scientific decisions should be made, that need is ever greater. Knowledge-based expert systems are well established in chemistry, especially in relation to toxicology, and they are used routinely to support regulatory submissions. The effectiveness and continued acceptance of computer prediction depends on our ability to assess the trustworthiness of predictions and the validity of the models on which they are based. Written by a pioneer in the field, this book provides an essential reference for anyone interested in the uses of artificial intelligence for decision making in chemistry.

Field-cycling NMR relaxometry is evolving into a methodology of widespread interest with recent technological developments resulting in powerful and versatile commercial instruments. Polymers, liquid crystals, biomaterials, porous media, tissue, cement and many other materials of practical importance can be studied using this technique. This book summarises the expertise of leading scientists in the area and the editor is well placed, after four decades of working in this field, to ensure a broad ranging and high quality title. Starting with an overview of the basic principles of the technique and the scope of its use, the content then develops to look at theory, instrumentation, practical limitations and applications in different systems. Newcomers to the field will find this book invaluable for successful use of the technique. Researchers already in academic and industrial settings, interested in molecular dynamics and magnetic resonance, will discover an important addition to the literature.

Noncovalent interactions often provide the spine of biomolecular and material structures, and can therefore play a key role in biological and catalytic processes. Selectivity in chemical reactions, particularly in catalytic processes, is often an orchestral action of various noncovalent interactions occurring in intermediates and transition states. Although the role of hydrogen bonding is well explored in catalysis, the other types of weak interactions, namely cation–π, anion–π, π–π stacking, pseudo-agostic, halogen, chalcogen, pnictogen, tetrel and icosagen bonds, must also be considered. Naturally, the chemo-, regio- or stereoselectivity of a reaction depends on the stability of such noncovalent-interaction-supported species in catalytic systems. Therefore, an in-depth understanding of these weak interactions may be the key to designing new catalytic materials. Providing an overview of the role of these different types of noncovalent interactions in both homogenous and heterogeneous catalysis, this book is a valuable resource for synthetic chemists who are interested in exploring and further developing noncovalent-interaction-assisted synthesis and catalysis.

Drawing on the continued wealth of photochemical research, this volume combines reviews on the latest advances in the field with specific topical highlights. Starting with periodical reports of the recent literature on physical and inorganic aspects, light induced reactions in cryogenic matrices, properties of transition-metal compounds, time-resolved spectroscopy, the exploitation of solar energy and the molecules of colour. Coverage continues with highlighted topics, in the second part, from photoresponsive hydrogels, the tunable photoredox properties of organic dyes, light-driven asymmetric organocatalytic processes, dual gold–photoredox catalysis, the preparation and characterization of photosensitizers for triplet–triplet annihilation photon upconversion and the role of photochemistry on traditional synthetic processes. This volume will include for the first time a section entitled ‘SPR Lectures on Photochemistry', providing examples for academic readers to introduce a photochemistry topic and precious help for students in photochemistry. Providing critical analysis of the topics, this book is essential reading for anyone wanting to keep up to date with the literature on photochemistry and its applications.

Metal-free carbons have recently shown great efficiency in several catalytic processes, including oxidative dehydrogenation (ODH) of ethylbenzene and alkenes, hydrogen evolution, liquid Brønsted and Lewis acid catalysis and electrochemical reactions. The catalytic activities of carbon materials are intimately related to their defects, structures, and surface chemistry. In particular, nitrogen functionalized carbons present different surface functional groups, and they can be used as multifunctional catalysts, either through their electronic or nucleophilic properties, or their ability to form additional H bonds with substrates.This book provides an overview of the preparation, characterization and application of metal-free functionalized carbons, including carbon nanotubes, graphene, carbon nitride and covalent organic frameworks (COFs). It is ideal for researchers and industrialists working in catalysis, gas sensing and carbon dioxide storage.

The synergy between synthetic biology and biocatalysis is emerging as an important trend for future sustainable processes. This book reviews all modern and novel techniques successfully implemented in biocatalysis, in an effort to provide better performing enzymatic systems and novel biosynthetic routes to (non-)natural products. This includes the use of molecular techniques in protein design and engineering, construction of artificial metabolic pathways, and application of computational methods for enzyme discovery and design. Stress is placed on current ‘hot'topics in biocatalysis, where recent advances in research are defining new grounds in enzyme-catalyzed processes. With contributions from leading academics around the world, this book makes a ground-breaking contribution to this progressive field and is essential reading for graduates and researchers investigating (bio)catalysis, enzyme engineering, chemical biology, and synthetic biology.

Self-propelled objects (particles, droplets) are autonomous agents that can convert energy from the environment into motion. These motions include nonlinear behaviour such as oscillations, synchronization, bifurcation, and pattern formation. In recent years, there has been much interest in self-propelled objects for their potential role in mass transport or their use as carriers in confined spaces. An improved understanding of self-organized motion has even allowed researchers to design objects for specific motion. This book gives an overview of the principles of self-propelled motion in chemical objects (particles, droplets) far from their thermodynamic equilibrium, at various spatial scales. Theoretical aspects, the characteristics of the motion and the design procedures of such systems are discussed from the viewpoint of nonlinear dynamics and examples of applications for these nonlinear systems are provided. This book is suitable for researchers and graduate students interested in physical and theoretical chemistry as well as soft matter.

Astrochemistry is a well-established interdisciplinary subject and the methods for describing time-dependent chemistry in static or slowly-changing regions of interstellar space have been well-developed over many years. Existing astrochemical books normally describe the subject in terms of chemistry in static or slowly-varying astronomical situations but the most significant astronomical regions are those in which the physical conditions change on timescales that are comparable to or shorter than chemical timescales. Written by leading experts in this area, this is the first book specifically devoted to the astrochemistry of dynamically evolving astronomical regions. It provides a comprehensive description of this important area of science, stressing in particular the methods that have been developed for specific purposes. It will be of interest to researchers in astrochemistry, including both chemists and physicists and could form the basis of a postgraduate course for research students in chemistry and physics.

Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of techniques to prepare cold and ultracold molecules and ions, to store them in optical lattices or in charged quasicristalline structures, and to use them in crossed or merged beam experiments have opened many new possibilities to study the most fundamental aspects of molecular interactions. At the same time, theoretical work has made progress in tackling these problems and accurately describing quantum effects in complex systems, and in proposing viable options to control chemical reactions at ultralow energies. Through tutorials on both the theoretical and experimental aspects of research in cold and ultracold molecular collisions, this book provides advanced undergraduate students, graduate students and researchers with the foundations needed to understand this exciting field.

Providing critical reviews of recent advances in photochemistry, including computational and organic aspects, the latest volume in the series reflects the current interests in this area. It includes a series of highlights on photorelease processes (via two-photon excitation and Norrish type II reactions), the design of light-activated tissue bonding, photoresponsive molecular devices targeting nucleic acids, ECL based biosensing techniques, photochemical bond activation at metal centres, photoredox catalysis via aromatic hydrocarbons, photoinduced multicomponent reactions and asymmetric catalysis via triplet-state. This is essential reading for anyone wanting to keep up to date with the literature on photochemistry and its applications.

Chemical modelling covers a wide range of hot topics and active areas in computational chemistry and related fields. With the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in these areas. Containing both comprehensive and critical reviews, this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.

As a practical reference guide for designing and performing experiments, this book focuses on the five most common classes of contrast agents for MRI namely gadolinium complexes, chemical exchange saturation transfer agents, iron oxide nanoparticles, manganese complexes and fluorine contrast agents. It describes how to characterize and evaluate them and for each class, a description of the theory behind their mechanisms is discussed briefly to orient the new reader. Detailed subchapters discuss the different physical chemistry methods used to characterize them in terms of their efficacy, safety and in vivo behavior. Important consideration is also given to the different physical properties that affect the performance of the contrast agents. The editors and contributors are at the forefront of research in the field of MRI contrast agents and this unique, cutting edge book is a timely addition to the literature in this area.

New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and ideas including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials.

Over the past decade, research on molecular gels has expanded and progressed rapidly. This timely book presents the latest developments and understanding of the topic, covering the different classes of gels (ionogels, metallogels, hydrogels and organogels) from their molecular level interactions and formation to their properties as materials and applications. The book starts with a general introduction to molecular gels including their definition and a comparison of the different types. Chapters then examine the physical chemistry of molecular gels, including the most recent theories, experimental techniques and computational approaches. Final chapters on the applications of molecular gels illustrate, with modern case studies, the principles developed in previous chapters. Written by leading researchers, this is an indispensable resource on the different types of gels for postgraduate students and researchers across supramolecular chemistry, materials science, polymer chemistry, soft matter and chemical engineering.

Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump–probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called “post-Born-Oppenheimer dynamics”, where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.

Biorefineries are becoming increasingly important in providing sustainable routes for chemical industry processes. The establishment of bio-economic models, based on biorefineries for the creation of innovative products with high added value, such as biochemicals and bioplastics, allows the development of “green chemistry” methods in synergy with traditional chemistry. This reduces the heavy dependence on imports and assists the development of economically and environmentally sustainable production processes, that accommodate the huge investments, research and innovation efforts. This book explores the most effective or promising catalytic processes for the conversion of biobased components into high added value products, as platform chemicals and intermediates. With a focus on heterogeneous catalysis, this book is ideal for researchers working in catalysis and in green chemistry.

Many important industrial chemical processes rely heavily on catalysis and so researchers are always on the lookout for alternative catalytic materials that may improve existing processes or lead to new ones. Families of alternative catalytic materials currently being investigated include the carbides, nitrides and phosphides as well as amorphous boron catalysts. The addition of carbon, nitrogen or phosphorous to transition metals and the creation of boron-transition metal alloys leads to catalytic materials that have interesting properties, with applications in a range of different reactions, including electrocatalysis. This book provides a comprehensive account of the preparation, characterisation and application of these catalytic materials. It is an important reference for researchers and industrialists working in heterogeneous catalysis and materials chemistry.

Vehicle exhaust emissions, particularly from diesel cars, are considered to be a significant problem for the environment and human health. Lean NOx Trap (LNT) or NOx Storage/Reduction (NSR) technology is one of the current techniques used in the abatement of NOx from lean exhausts. Researchers are constantly searching for new inexpensive catalysts with high efficiency at low temperatures and negligible fuel penalties, to meet the challenges of this field. This book will be the first to comprehensively present the current research on this important area. Covering the technology used, from its development in the early 1990s up to the current state-of-the-art technologies and new legislation. Beginning with the fundamental aspects of the process, the discussion will cover the real application standard through to the detailed modelling of full scale catalysts.Scientists, academic and industrial researchers, engineers working in the automotive sector and technicians working on emission control will find this book an invaluable resource.

Multi-component crystalline systems or co-crystals have received tremendous attention from academia and industry alike in the past decade. Applications of co-crystals are varied and are likely to positively impact a wide range of industries dealing with molecular solids. Co-crystallization has been used to improve the properties and performance of materials from pharmaceuticals to energetic materials, as well as for separation of compounds. This book combines co-crystal applications of commercial and practical interest from diverse fields in to a single volume. It also examines effective structural design of co-crystals, and provides insights into practical synthesis and characterization techniques. Providing a useful resource for postgraduate students new to applied co-crystal research and crystal engineering, it will also be of interest to established researchers in academia or industry.

Catalysts are required for a variety of applications. Industrialists and academics are increasingly challenged to find cost effective and environmentally benign catalysts to use. This volume looks at modern approaches to catalysis and critically reviews the extensive literature on areas such as catalysts derived from waste materials, determining the pore structure of activated carbon by nitrogen gas adsorption and a new tool to explore catalytic reaction mechanisms - the catalytic shock tube. With an emphasis on interdisciplinary content, this book is aimed at catalytic science and engineering research communities.

Tremendous research is taking place to make photoelectrochemical (PEC) water splitting technology a reality. Development of high performance PEC systems requires an understanding of the theory to design novel materials with attractive band gaps and stability. Focusing on theory and systems analysis, Advances in Photoelectrochemical Water Splitting provides an up-to-date review of this exciting research landscape. The book starts by addressing the challenges of water splitting followed by chapters on the theoretical design of PEC materials and their computational screening. The book then explores advances in identifying reaction intermediates in PEC materials as well as developments in solution processed photoelectrodes, photocatalyst sheets, and bipolar membranes. The final part of the book focuses on systems analysis, which lays out a roadmap of where researchers hope the fundamental research will lead us. Edited by world experts in the field of solar fuels, the book provides a comprehensive overview of photoelectrochemical water splitting, from theoretical aspects to systems analysis, for the energy research community.

Solid-state NMR covers an enormous range of material types and experimental techniques. Although the basic instrumentation and techniques of solids NMR are readily accessible, there can be significant barriers, even for existing experts, to exploring the bewildering array of more sophisticated techniques. In this unique volume, a range of experts in different areas of modern solid-state NMR explain about their area of expertise, emphasising the “practical aspects” of implementing different techniques, and illustrating what questions can and cannot be addressed. Later chapters address complex materials, showing how different NMR techniques discussed in earlier chapters can be brought together to characterise important materials types. The volume as a whole focusses on topics relevant to the developing field of “NMR crystallography” – the use of solids NMR as a complement to diffraction crystallography. This book is an ideal complement to existing introductory texts and reviews on solid-state NMR. New researchers wanting to understand new areas of solid-state NMR will find each chapter to be the equivalent to spending time in the laboratory of an internationally leading expert, learning the hints and tips that make the difference between knowing about a technique and being ready to put it into action. With no equivalent on the market, it will be of interest to every solid-state NMR researcher (academic and postgraduate) working in the chemical sciences.

Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book will provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.

The rapid development of efficient computational tools has allowed researchers to tackle biological problems and to predict, analyse and monitor, at an atomic level, molecular recognition processes. This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research.Chapters from internationally renowned leaders in the field introduce concepts and discuss the impact of technological advances in computer hardware and software in explaining and predicting phenomena involving biomolecules, from small molecules to macromolecular systems. Important topics from the understanding of biomolecules to the modification of their functions are addressed, as well as examples of the application of tools in drug discovery, glycobiology, protein design and molecular recognition. Not only are the cutting-the-edge methods addressed, but also their limitations and possible future development.For anyone wishing to learn how computational chemistry and molecular modelling can provide information not easily accessible through other experimental methods, this book will be a valuable resource. It will be of interest to postgraduates and researchers in the biological and chemical sciences, medicinal and pharmaceutical chemistry, and theoretical chemistry.