Volume 6 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd This Series Brings together Respected Experts in the Field of Computer-Aided Molecular Research. Computational Chemistry is Increasingly used in Conjunction with Organic, Inorganic, Medicinal, Biological, Physical, and Analytical Chemistry, Biotechnology, Materials Science, and Chemical Physics. This Volume Examines Quantum Chemistry of Solvated Molecules, Molecular Mechanics of Inorganics and Organometallics, Modeling of Polymers, Technology of Massively Parallel Computing, and Productivity of Modeling Software. A Guide to Force Field Parameters and a New Software Compendium Round out This Volume. -From Reviews of the Series The Book Transfers a Working Knowledge of Existing Computational Methods and Programs to an Interested Reader and Potential user. Structural Chemistry It Can Be Recommended for Everyone Who Wants to Learn About the Present State of Development in Computational Chemistry. Angewandte Chemie, International Edition in English

In Advanced ULSI interconnects - fundamentals and applications we bring a comprehensive description of copper-based interconnect technology for ultra-lar- scale integration (ULSI) technology for integrated circuit (IC) application. In- grated circuit technology is the base for all modern electronics systems. You can ?nd electronics systems today everywhere: from toys and home appliances to a- planes and space shuttles. Electronics systems form the hardware that together with software are the bases of the modern information society. The rapid growth and vast exploitation of modern electronics system create a strong demand for new and improved electronic circuits as demonstrated by the amazing progress in the ?eld of ULSI technology. This progress is well described by the famous "Moore's law" which states, in its most general form, that all the metrics that describe integrated circuit performance (e. g. , speed, number of devices, chip area) improve expon- tially as a function of time. For example, the number of components per chip d- bles every 18 months and the critical dimension on a chip has shrunk by 50% every 2 years on average in the last 30 years. This rapid growth in integrated circuits te- nology results in highly complex integrated circuits with an increasing number of interconnects on chips and between the chip and its package. The complexity of the interconnect network on chips involves an increasing number of metal lines per interconnect level, more interconnect levels, and at the same time a reduction in the interconnect line critical dimensions.

This book details zeolites, their structures and the parameters that influence their synthesis, providing a new and actual perspective of this field. Following this, the authors show different processes used to synthesize zeolites using residues, natural materials, and other eco-friendly materials such as raw powder glass, clays, aluminum cans, diatomites, rice ashes or coal ashes. Finally, this book gives the reader a wide range of different synthesis methods that they can be applied to several industrial processes.

Sugar Esters Microemulsions covers recent advances in the formulation, characterization and applications of sugar esters microemulsions. This book comprehensibly covers a decade of experience on using sugar surfactants for various applications. It enables researchers in the field to follow a tested methodology in choosing the best sugar surfactant formulation that fits an application of interest. This book is the ultimate reference for all those in industry or academy working in the field of microemulsions in general and sugar esters in particular.

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

This book provides deep insight into the physical quantity known as chemical activity. The author probes deep into classical thermodynamics in Part I, and then into statistical thermodynamics in Part II, to provide the necessary background. The treatment has been streamlined by placing some background material in appendices. Chemical Activity is of interest not only to those in chemical thermodynamics, but also to chemical engineers working with mass transfer and its applications - for example, separation methods.

Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies.

This thesis focuses on NHC-catalyzed annulation of nitroalkenes, enals and , -unsaturated carboxylic acids. (1) NHCs were found to be efficient catalysts for the [4+2] annulation of -substituted nitroalkenes. The scope of Rauhut-Currier reaction was successfully extended to the most challenging -substituted alkenes by this method; (2) Enals were successfully used for [4+2] annulations with azodicarboxylates catalyzed by NHC via -addition. Highly enantiopure tetrahydropyridazinones and -amino acid derivatives could be easily prepared by subsequent transformations of the resulting dihydropyridazinones. (4) The readily available , -unsaturated carboxylic acids were first successfully employed to generate the , -unsaturated acyl azolium intermediates by using NHC for the enantioselective [3+2] and [3+3] annulations.

This book describes advanced research on the structures and photochemical properties of polyatomic molecules and molecular clusters having various functionalities under cold gas-phase conditions. Target molecules are crown ethers, polypeptides, large size protonated clusters, metal clusters, and other complex polyatomic molecules of special interest. A variety of advanced frequency and time-domain laser spectroscopic methods are applied. The book begins with the principle of an experimental setup for cold gas-phase molecules and various laser spectroscopic methods, followed by chapters on investigation of specific molecular systems. Through a molecular-level approach and analysis by quantum chemical calculation, it is possible to learn how atomic and molecular-level interactions (van der Waals, hydrogen-bonding, and others) control the specific properties of molecules and clusters. Those properties include molecular recognition, induced fitting, chirality, proton and hydrogen transfer, isomerization, and catalytic reaction. The information will be applicable to the design of new types of functional molecules and nanoparticles in the broad area that includes applied chemistry, drug delivery systems, and catalysts.

This book presents coherent and systematic coverage of the broad and dynamic field of free atom and cluster atom chemistry. The text provides a comprehensive overview of the current literature and describes the mostimportant experimental techniques developed since 1980 including bimetallic clusters/catalysts, carbon clusters (fullerenes) and trapped single atoms. Metal atoms, clusters, and particles are covered in sequence with the Periodic Table.

This book summarizes the main advances in the mechanisms of combustion processes. It focuses on the analysis of kinetic mechanisms of gas combustion processes and experimental investigation into the interrelation of kinetics and gas dynamics in gas combustion. The book is complimentary to the one previously published, The Modes of Gaseous Combustion.

Imaging by Nuclear Magnetic Resonance (NMR) has been established in clinical diagnosis and is conquering materials science with a rapidly expanding number of applications in basic research as well as product and quality control for fluid flow, elastomers, and polymer materials. This book will provide graduate students, scientists and engineers with an introduction to the field. It is the first book on the subject and is likely to become the standard text for years to come.

This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses. Although the technology of Fourier transform infrared (FT-IR) spectroscopy was established many years ago, the full potential of infrared spectroscopy has not been properly recognized, and its intrinsic potential is still put aside. FT-IR has outstandingly useful characteristics, however, represented by the high sensitivity for monolayer analysis, highly reliable quantitativity, and reproducibility, which are quite suitable for surface and interface analysis. Because infrared spectroscopy provides rich chemical information-for example, hydrogen bonding, molecular conformation, orientation, aggregation, and crystallinity-FT-IR should be the first choice of chemical analysis in a laboratory. In this book, various analytical techniques and basic knowledge of infrared spectroscopy are described in a uniform manner. In particular, techniques for quantitative understanding are particularly focused for the reader's convenience.

With contributions by leading international experts, this book presents a detailed compilation of a new and very active field. It is the first book devoted to the covalent coupling of molecular precursors on surfaces that allows the preparation of 0D, 1D and 2D molecules that cannot be synthesized in solution. This book is aimed at students and researchers interested in nanochemistry and molecular devices and it gives the reader a pedagogical up-to-date vision of the most recent developments. The editor ensures a multidisciplinary approach involving molecular chemistry, surface sciences, surface spectroscopies, theory, scanning tunneling and non-contact atomic force microscopies.

This book explores how nuclear magnetic resonance (NMR) spectroscopy may be used for spatial structural elucidation of novel compounds from fungal and synthetic sources. Readers will discover the exciting world of NOE (nuclear Overhauser effect), RDC (residual dipolar coupling) and J-coupling constants, both short- and long range. With emphasis on obtaining structural knowledge from these NMR observables, focus is moved from solving a static 3D structure to solving the structural space inhabited by small organic molecules. The book outlines the development and implementation of two Heteronuclear Multiple Bond Correlation-type NMR experiments, and the 3D structural elucidation of multiple known and novel compounds. In addition, a new method of back-calculating RDCs (allowing for more flexible structures to be investigated), and the synthesis and evaluation of novel chiral alignment media for ab initio determination of absolute stereochemistry of small molecules using RDCs are also included. Challenges that 3D structural generation of small compounds face are also covered in this work.

This thesis presents the latest developments in new catalytic C-C bond formation methods using easily accessible carboxylate salts through catalytic decarboxylation with good atom economy, and employing the sustainable element iron as the catalyst to directly activate C-H bonds with high step efficiency. In this regard, it explores a mechanistic understanding of the newly discovered decarboxylative couplings and the catalytic reactivity of the iron catalyst with the help of density functional theory calculation. The thesis is divided into two parts, the first of which focuses on the development of a series of previously unexplored, inexpensive carboxylate salts as useful building blocks for the formation of various C-C bonds to access valuable chemicals. In turn, the second part is devoted to several new C-C bond formation methodologies using the most ubiquitous transition metal, iron, as a catalyst, and using the ubiquitous C-H bond as the coupling partner.

This book presents the latest results related to photocatalytic inactivation/killing of microorganisms, which is a promising alternative disinfection method that produces less or even no disinfection byproduct. The book is divided into 13 chapters, which introduce readers to the latest developments in the photocatalytic disinfection of microorganisms, examine essential photocatalytic (PC) and photoelectrocatalytic (PEC) disinfection studies, and forecast and make recommendations for the further development of PC and PEC disinfection. Bringing together contributions by various leading research groups worldwide, it offers a valuable resource for researchers and the industry alike, as well as the general public. Taicheng An, PhD, is Chair Professor and Director at the Institute of Environmental Health and Pollution Control, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, China. Huijun Zhao, PhD, is Chair Professor and Director at the Centre for Clean Environment and Energy & Griffith School of Environment, Griffith University, Australia. Po Keung Wong, PhD, is a Professor at the School of Life Sciences, the Chinese University of Hong Kong, Hong Kong SAR, China.

This book details the rigorous requirements for refractories designed for aluminium metallurgical processes: reduction, cast house, and anode production. The author describes requirements specific to the properties and structure of refractory materials that differentiate it from materials used for ferrous metallurgy, among others. A comparison is drawn between the properties and structure of refractories and carbon cathode materials from different points of view: from the perspective of physical chemistry and chemical interactions during the metallurgical process and from the aspect of designing reduction pots and furnaces to accommodate the lifetime of metallurgical aggregates that are a part of aluminum refractory processes.

Advances in Catalysis fills the gap between journal papers and textbooks across the diverse areas of catalysis research. For more than 60 years, this series has dedicated itself to record and present the latest progress in the field of catalysis, providing the scientific community with comprehensive and authoritative reviews. This series is an invaluable and comprehensive resource for chemical engineers and chemists working in the field of catalysis in both academia and industry.

This book introduces the ideas and concepts of nonlinear dielectric spectroscopy, outlines its history, and provides insight into the present state of the art of the experimental technology and understanding of nonlinear dielectric effects. Emphasis is on what can be learned from nonlinear experiments that could not be derived from the linear counterparts. The book explains that nonlinear dielectric spectroscopy can be used as a tool to measure structural recovery or physical aging, as well as connections between dynamics and thermodynamic variables such as enthalpy and entropy. Supercooled liquids in their viscous regime are ideal candidates for investigating nonlinear effects, because they are particularly sensitive to changes in temperature, and thus also to changes in the electric field. Other interesting materials covered are plastic crystals and complex liquids near criticality. The book also points out that, compared with other techniques such as mechanical shear experiments, the nonlinear regime of dielectric spectroscopy is special in the sense that the energies involved always remain small compared with thermal energies. To demonstrate this, nonlinear features of mechanical experiments are discussed. Theoretical approaches to nonlinear effects are particularly complicated because the tools available for the linear regime no longer apply. As a result, there is no single generally accepted theory to nonlinear dielectric responses of real liquids. Various approaches to nonlinear dielectric features have been reported, and the different aspects are communicated in several chapters. The book communicates recent progress most effectively through individual contributions from specialists in their respective fields.Chapter 'Third and Fifth Harmonic Responses in Viscous Liquids' is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.

Handbook of Flotation Reagents: Chemistry, Theory and Practice: Flotation of Gold, PGM and Oxide Minerals, Volume 2 focuses on the theory, practice, and chemistry of flotation of gold, platinum group minerals (PGMs), and the major oxide minerals, along with rare earths. It examines separation methods whose effectiveness is limited when using conventional treatment processes and considers commercial plant practices for most oxide minerals, such as pyrochlore-containing ores, copper cobalt ores, zinc ores, tin ores, and tantalum/niobium ores. It discusses the geology and mineralogy of gold, PGMs, and oxide minerals, as well as reagent and flotation practices in beneficiation. The book also looks at the factors affecting the floatability of gold minerals and describes PGM-dominated deposits such as Morensky-type deposits, hydrothermal deposits, and placer deposits. In addition, case studies of flotation and beneficiation in countries such as Canada, Africa, Russia, Chile, and Saudi Arabia are presented. This book will be useful to researchers, university students, and professors, as well as mineral processors faced with the problem of beneficiation of difficult-to-treat ores.