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This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
Provides deep insight into the concepts and recent developments in the area of supramolecular chemistry in water Written by experts in their respective field, this comprehensive reference covers various aspects of supramolecular chemistry in water?from fundamental aspects to applications. It provides readers with a basic introduction to the current understanding of the properties of water and how they influence molecular recognition, and examines the different receptor types available in water and the types of substrates that can be bound. It also looks at areas to where they can be applied, such as materials, optical sensing, medicinal imaging, and catalysis. Supramolecular Chemistry in Water offers five major sections that address important topics like water properties, molecular recognition, association and aggregation phenomena, optical detection and imaging, and supramolecular catalysis. It covers chemistry and physical chemistry of water; water-mediated molecular recognition; peptide and protein receptors; nucleotide receptors; carbohydrate receptors; and ion receptors. The book also teaches readers all about coordination compounds; self-assembled polymers and gels; foldamers; vesicles and micelles; and surface-modified nanoparticles. In addition, it provides in-depth information on indicators and optical probes, as well as probes for medical imaging. -Covers, in a timely manner, an emerging area in chemistry that is growing more important every day -Addresses topics such as molecular recognition, aggregation, catalysis, and more -Offers comprehensive coverage of everything from fundamental aspects of supramolecular chemistry in water to its applications -Edited by one of the leading international scientists in the field Supramolecular Chemistry in Water is a one-stop-resource for all polymer chemists, catalytic chemists, biochemists, water chemists, and physical chemists involved in this growing area of research.
This thesis advances the long-standing challenge of measuring oxidative stress and deciphering its underlying mechanisms, and also outlines the advantages and limitations of existing design strategies. It presents a range of approaches for the chemical synthesis of fluorescent probes that detect reversible changes in cellular oxidative stress. The ability to visualise cellular processes in real-time is crucial to understanding disease development and streamline treatment, and this can be achieved using fluorescent tools that can sense reversible disturbances in cellular environments during pathogenesis. The perturbations in cellular redox state are of particular current interest in medical research, since oxidative stress is implicated in the pathogenesis of a number of diseases. The book investigates different strategies used to achieve ratiometric fluorescence output of the reversible redox probes, which nullify concentration effects associated with intensity-based probes. It also describes suitable approaches to target these probes to specific cellular organelles, thereby enabling medical researchers to visualise sub-cellular oxidative stress levels, and addressing the typically poor uptake of chemical tools into biological studies. In total it reports on four new probes that are now being used by over twenty research groups around the globe, and two of which have been commercialised. The final chapters of this thesis demonstrate successful applications of the sensors in a variety of biological systems ranging from prokaryotes to mammalian cells and whole organisms. The results described clearly indicate the immense value of collaborative, cross-disciplinary research.
In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
Note-by-Note Cooking is a landmark in the annals of gastronomy, liberating cooks from the constraints of traditional ingredients and methods through the use of pure molecular compounds. 1-Octen-3-ol, which has a scent of wild mushrooms; limonene, a colorless liquid hydrocarbon that has the smell of citrus; sotolon, whose fragrance at high concentrations resembles curry and at low concentrations, maple syrup or sugar; tyrosine, an odorless but flavorful amino acid present in cheese-these and many other substances, some occurring in nature, some synthesized in the laboratory, make it possible to create novel tastes and flavors in the same way that elementary sound waves can be combined to create new sounds. Note-by-note cooking promises to add unadulterated nutritional value to dishes of all kinds, actually improving upon the health benefits of so-called natural foods. Cooking with molecular compounds will be far more energy efficient and environmentally sustainable than traditional techniques of cooking. This new way of thinking about food heralds a phase of culinary evolution on which the long-term survival of a growing human population depends. Herve This clearly explains the properties of naturally occurring and synthesized compounds, dispels a host of misconceptions about the place of chemistry in cooking, and shows why note-by-note cooking is an obvious-and inevitable-extension of his earlier pioneering work in molecular gastronomy. An appendix contains a representative selection of recipes, vividly illustrated in color.
The behavior of substances in solutions may not be adequately
characterized by the effect of any single physicochemical parameter
of solvents, nor are numerous semi-empirical scales of the solvent
effect (their 'polarity') suitable for their limited selections
only. In recent decades, it has been found that the variation of
reaction rate constants in solutions or that spectral parameters of
dissolved substances are determined by the total effect of
different solvation processes. This monograph presents numerous
examples of such an approach and characterizes various empirical
and semi-empirical scales of solvent properties. It is shown that
additional consideration of some structural parameters of solvents,
namely, their cohesive energy and the molar volume, may provide for
spreading this approach on homolytical and catalytic reaction.
A comprehensive overview covering the principles and preparation of catalysts, as well as reactor technology and applications in the field of organic synthesis, energy production, and environmental catalysis. Edited and authored by renowned and experienced scientists, this reference focuses on successful reaction procedures for applications in industry. Topics include catalyst preparation, the treatment of waste water and air, biomass and waste valorisation, hydrogen production, oil refining as well as organic synthesis in the presence of heterogeneous and homogeneous catalysts and continuous-flow reactions. With its practical relevance and successful methodologies, this is a valuable guide for chemists at universities working in the field of catalysis, organic synthesis, pharmaceutical or green chemistry, as well as researchers and engineers in the chemical industry.
Gain a comprehensive understanding of chemistry and see how it relates to health science with INTRODUCTION TO GENERAL, ORGANIC, AND BIOCHEMISTRY. This bestseller features dynamic art, interesting examples, coverage of the latest issues, and a wide variety of medical and biological applications. As you explore topics such as botulin toxin as a cosmetic agent, implications for the use of antibiotics, and ultraviolet sunscreen, you will see how useful the study of chemistry is to your life. The book's built-in integration with OWLv2 (Online Web Learning) turns your chemistry study time into active experiences that build your comprehension, bring concepts to life, and help you succeed in the course.
An expert overview of current research, applications, and economic and environmental advantages The study and development of new homogeneous catalysts based on first-row metals (Mn, Fe, Co, Ni, and Cu) has grown significantly due to the economic and environmental advantages that non-noble metals present. Base metals offer reduced cost, greater supply, and lower toxicity levels than noble metals?enabling greater opportunity for scientific investigation and increased development of practical applications. Non-Noble Metal Catalysis provides an authoritative survey of the field, from fundamental concepts and computational methods to industrial applications and reaction classes. Recognized experts in organometallic chemistry and homogeneous catalysis, the authors present a comprehensive overview of the conceptual and practical aspects of non-noble metal catalysts. Examination of topics including non-innocent ligands, proton-coupled electron transfer, and multi-nuclear complexes provide essential background information, while areas such as kinetic lability and lifetimes of intermediates reflect current research and shifting trends in the field. This timely book demonstrates the efficacy of base metal catalysts in the pharmaceutical, fine-chemical, and agrochemical industries, addressing both environmental and economic concerns. Providing essential conceptual and practical exploration, this valuable resource: -Illustrates how unravelling new reactivity patterns can lead to new catalysts and new applications -Highlights the multiple advantages of using non-noble metals in homogenous catalysis -Demonstrates how the availability of non-noble metal catalysis reduces costs and leads to immense savings for the chemical industry -Reveals how non-noble metal catalysis are more sustainable than noble metals such as palladium or platinum Non-Noble Metal Catalysis: Molecular Approaches and Reactions is an indispensable source of up-to-date information for catalytic chemists, organic chemists, industrial chemists, organometallic chemists, and those seeking to broaden their knowledge of catalytic chemistry.
This volume documents the proceedings of the 8th International
Symposium on Particles on Surfaces: Detection, Adhesion and Removal
held in Providence, Rhode Island, June 2426, 2002.
This volume presents new methodologies and rationalizes existing methods that are used in the design of multi-shell polyhedral clusters. The author describes how the methods used are extended from 2D-operations on maps to 3D (and higher dimensional) Euclidean space. A variety of structures is designed and described in detail and classified giving rise to an atlas of multi-shell nanostructures. The book therefore sheds a new light on the field of crystal and quasicrystal structures, an important part of nanoscience and nanotechnology. The author goes on to show how the recently established methods are used for building complex multi-shell nanostructures and how this completes the existing information in the field. The atlas of such structures is completed with atomic coordinates (included as supplementary material). The content of this book gives a useful insight into structure elucidation and suggests new material synthesis.
The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study or research. The learning features provided, including questions at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Furthermore, frequent diagrams, margin notes, and glossary definitions all help to enhance a student's understanding of these essential areas of chemistry. Chemical Bonding gives a clear and succinct explanation of this fundamental topic, which underlies the structure and reactivity of all molecules, and therefore the subject of chemistry itself. Little prior knowledge or mathematical ability is assumed, making this the perfect text to introduce students to the subject.
Metallic quantum clusters belonging to intermediate size regime between two and few hundred of atoms, represent unique building blocks of new materials. Nonlinear optical (NLO) characteristics of liganded silver and gold quantum clusters reveal remarkable features which can be tuned by size, structure and composition. The two-photon absorption cross sections of liganded noble metal quantum clusters are several orders of magnitude larger than that of commercially-available dyes. Therefore, the fundamental photophysical understanding of those two-photon processes in liganded clusters with few metal atoms deserve special attention, in particularly in context of finding the mechanisms responsible for these properties. A broad range of state-of-the-art experimental methods to determine nonlinear optical properties (i.e. two-photon absorption, two-photon excited fluorescence and second harmonic generation) of quantum clusters are presented. The experimental setup and underlying physical concepts are described. Furthermore, the theoretical models and corresponding approaches are used allowing to explain the experimental observations and simultaneously offering the possibility to deduce the key factors necessary to design new classes of nanoclusters with large NLO properties. Additionally, selected studied cases of liganded silver and gold quantum clusters with focus on their NLO properties will be presented as promising candidates for applications in imaging techniques such as fluorescence microscopy or Second-Harmonic Generation microscopy.
This volume documents the proceedings of the "International
Symposium on Surface Contamination and Cleaning, held in Newark,
New Jersey, May 23-25, 2001.
This edited volume comprises the proceedings of ICACE-2015. In the recent past Chemical Engineering as a discipline has been diversifying into several frontier areas and this volume addresses the advances in core Chemical Engineering as well as allied fields. The contents of this volume focus on energy and environmental applications of chemical engineering research and on materials science aspects of chemical engineering. This book will be useful to researchers, students, and professionals, particularly those working on interdisciplinary applications of Chemical Engineering problems.
Foams are ubiquitous in our daily lives. Their presence is highly desirable in certain foods, drinks and cosmetics, and they are essential in oil recovery and mineral extraction. In some industrial processes (such as the manufacture of glass, paper and wine) foams are an unwelcome by-product. Why do they appear? What controls the rate at which they disappear? Do they flow in the same way as ordinary liquids? All of these questions and more are addressed here, incorporating significant recent contributions to the field of foams. This book is the first to provide a thorough description of all aspects of the physico-chemical properties of foams. It sets out what is known about their structure, their stability, and their rheology. Engineers, researchers and students will find descriptions of all the key concepts, illustrated by numerous applications, as well as experiments and exercises for the reader. A solutions manual for lecturers is available via the publisher's web site.
This thoroughly revised and updated second edition covers the principal areas of physical chemistry, such as thermodynamics, quantum chemistry, molecular spectroscopy, chemical kinetics, electrochemistry and nanotechnology.In an accessible style, the book discusses classical, irreversible and statistical thermodynamics and statistical mechanics, and describes macroscopic chemical systems, steady states and thermodynamics at a molecular level. It explains the underlying principles of quantum mechanics, molecular spectroscopy, X-ray crystallography and solid state chemistry along with their applications.The book explains various instrumentation techniques such as potentiometry, polarography, voltammetry, conductometry and coulometry. It also describes kinetics, rate laws and chemical processes at the electrodes. In addition, the text deals with the chemistry of corrosion and nanomaterials.This text is primarily designed for undergraduate and postgraduate students of chemistry.Key features:Gives a thorough treatment to ensure a solid grasp of the material.Presents a large number of figures and diagrams that help amplify key concepts.Contains several worked-out examples for better understanding of the subject matter. Provides numerous chapter-end exercises to foster conceptual understanding.
This thesis proposes a novel way to catch light energy using an ultrasmall nanostructure. The author has developed photon-materials systems to open the way for novel photoexcitation processes based on the findings obtained from in-situ observation of the systems in which localized surface plasmon (LSP) and molecules interact strongly. The highly ordered metal nanostructure provided the opportunity for anisotropic photoexcitation of materials in an eccentric way. The optimization of the systems via nanostructuring and electrochemical potential control resulted in the novel excitation process using LSP to realize the additional transition for photoexcitation. Furthermore, excited electronic states formed the strong coupling between LSP and excitons of molecules. This thesis will provide readers with an idea for achieving very effective processes for photon absorption, scattering, and emission beyond the present limits of photodevices.
The availability of synchrotron x-ray sources and the subsequent developments described in this book have led to substantial progress in our understanding of molecular ordering at liquid interfaces. This practical guide enables graduate students and researchers working in physics, chemistry, biology and materials science to understand and carry out experimental investigations into the basic physical and chemical properties of liquid surfaces and interfaces. The book examines the surfaces of bulk liquids, thin wetting films and buried liquid-liquid interfaces. It discusses experiments on simple and complex fluids, including pure water and organic liquids, liquid crystals, liquid metals, electrified liquid-liquid interfaces and interfacial monolayers of amphiphiles, nanoparticles, polymers and biomolecules. A detailed description of the apparatus and techniques required for these experiments is provided, and theoretical approaches to data analysis are described, including approximate methods such as the Master formula, the Born approximation, Parratt's algorithm and the Distorted Wave Approximation.
"Ab initio" quantum chemistry has emerged as an important tool in chemical research and is applied to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.
This is the first comprehensive up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: Second quantization with spin adaptationGaussian basis sets and molecular-integral evaluationHartree-Fock theoryConfiguration-interaction and multi-configurational self-consistent theoryCoupled-cluster theory for ground and excited statesPerturbation theory for single- and multi-configuration statesLinear-scaling techniques and the fast multiple methodExplicitly correlated wave functionsBasis-set convergence and extrapolationCalibration and benchmarking of computational methods, with applications to molecular equilibrium structures, atomization energies and reaction enthalpies.
"Molecular Electronic-Structure" Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions.
This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of "ab initio" molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
The handbook focuses on a complete outline of lithium-ion batteries. Just before starting with an exposition of the fundamentals of this system, the book gives a short explanation of the newest cell generation. The most important elements are described as negative / positive electrode materials, electrolytes, seals and separators. The battery disconnect unit and the battery management system are important parts of modern lithium-ion batteries. An economical, faultless and efficient battery production is a must today and is represented with one chapter in the handbook. Cross-cutting issues like electrical, chemical, functional safety are further topics. Last but not least standards and transportation themes are the final chapters of the handbook. The different topics of the handbook provide a good knowledge base not only for those working daily on electrochemical energy storage, but also to scientists, engineers and students concerned in modern battery systems.
This book is aimed at graduate students and research scientists interested in gaining a deeper understanding of atmospheric chemistry, fundamental photochemistry, and gas phase and heterogeneous reaction kinetics. It also provides all necessary spectroscopic and kinetic data, which should be useful as reference sources for research scientists in atmospheric chemistry. As an application of reaction chemistry, it provides chapters on tropospheric and stratospheric reaction chemistry, covering tropospheric ozone and photochemical oxidant formation, stratospheric ozone depletion and sulfur chemistry related to acid deposition and the stratospheric aerosol layer. This book is intended not only for students of chemistry but also particularly for non-chemistry students who are studying meteorology, radiation physics, engineering, and ecology/biology and who wish to find a useful source on reaction chemistry.
Nanoparticle Technology Handbook, Third Edition, is an updated and expanded authoritative reference providing both the theory behind nanoparticles and the practical applications of nanotechnology. This third edition features twenty new chapters, providing a reference much broader in scope than the previous edition. Over 140 experts in nanotechnology and/or particle technology contributed to this new edition. The book not only includes the theory behind nanoparticles, but also the practical applications of nanotechnology. It examines future possibilities and new innovations and contains important knowledge on nanoparticle characterization and the effect of nanoparticles on the environment and humans. Nanoparticle technology is a new and revolutionary technology, which is increasingly used in electronic devices and nanomaterials. It handles the preparation, processing, application and characterization of nanoparticles and has become the core of nanotechnology as an extension of conventional fine particle/powder technology. Nanoparticle technology plays an important role in the implementation of nanotechnology in many engineering and industrial fields, including electronic devices, advanced ceramics, new batteries, engineered catalysts, functional paint and ink, drug delivery system, biotechnology, etc., making use of the unique properties of nanoparticles, which are completely different from those of bulk materials.
Chemistry is widely considered to be the central science: it encompasses concepts from which other branches of science are developed. Yet, for many students entering university, gaining a firm grounding in chemistry is a real challenge. Chemistry(3) responds to this challenge, providing students with a full understanding of the fundamental principles of chemistry on which to build later studies. Uniquely amongst the introductory chemistry texts currently available, Chemistry(3) is written by a team of chemists to give equal coverage of organic, inorganic and physical chemistry - coverage that is uniformly authoritative. The approach to organic chemistry is mechanistic, rather than the old-fashioned 'functional group' approach, to help students achieve a fuller understanding of the underlying principles. The expertise of the author team is complemented by two specialists in chemistry education, who bring to the book a wealth of experience of teaching chemistry in a way that students enjoy and understand, and who understand the challenges of the transition from school to university. The result is a text that builds on what students know already from school and tackles their misunderstandings and misconceptions, thereby providing a seamless transition from school to undergraduate study. The authors achieve unrivalled accessibility through the provision of carefully-worded explanations and reminders of students' existing knowledge; the introduction of concepts in a logical and progressive manner; and the use of annotated diagrams and step-by-step worked examples. Students are encouraged to engage with the text and appreciate the central role that chemistry plays in our lives through the unique use of real-world context and photographs. Chemistry(3) tackles head-on two issues pervading chemistry education: students' mathematical skills, and their ability to see the subject as a single, unified discipline. Instead of avoiding the maths, Chemistry(3) provides structured support, in the form of careful explanations, reminders of key mathematical concepts, step-by-step calculations in worked examples, and a Maths Toolkit, to help students get to grips with the essential mathematical element of chemistry. Frequent cross-references highlight the connections between each strand of chemistry and explain the relationship between the topics, so students can develop an understanding of the subject as a whole.
The first handbook to focus on the asymmetric synthesis of different types of three-membered rings. The outstanding and experienced authors have an excellent international reputation and cover cyclopropanes, epoxides and aziridines as well as chiral oxaziridines in equal measure. To this end, they describe in detail different synthetic approaches starting with chiral substrates as well as the application of chiral metal- or organocatalysts. Furthermore, methods for the kinetic resolution of initially racemic products are treated alongside recent advances and novel developments in established techniques for the synthesis of three-membered rings. With its structured composition this is of high interest to scientists in methodological and natural product synthesis as well as those in industrial and pharmaceutical chemistry.
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