This book presents Pd- and Ni-catalyzed transformations generating functionalized heterocycles. Transition metal catalysis is at the forefront of synthetic organic chemistry since it offers new and powerful methods to forge carbon-carbon bonds in high atom- and step-economy. In Chapter 1, the author describes a Pd- and Ni-catalyzed cycloisomerization of aryl iodides to alkyl iodides, known as carboiodination. In the context of the Pd-catalyzed variant, the chapter explores the production of enantioenriched carboxamides through diastereoselective Pd-catalyzed carboiodination. It then discusses Ni-catalyzed reactions to generate oxindoles and an enantioselective variant employing a dual ligand system. Chapter 2 introduces readers to a Pd-catalyzed diastereoselective anion-capture cascade. It also examines diastereoselective Pd-catalyzed aryl cyanation to synthesize alkyl nitriles, a method that generates high yields of borylated chromans as a single diastereomer, and highlights its synthetic utility. Lastly, Chapter 3 presents a Pd-catalyzed domino process harnessing carbopalladation, C-H activation and -system insertion (benzynes and alkynes) to generate spirocycles. It also describes the mechanistic studies performed on these reactions.

There is an increasing need to find cost-effective and environmentally sound methods of converting natural resources into fuels, chemicals and energy; catalysts are pivotal to such processes. Catalysis highlights major developments in this area. Coverage of this Specialist Periodical Report includes all major areas of heterogeneous catalysis. In each volume, specific areas of current interest are reviewed. Examples of topics include experimental methods, acid/base catalysis, materials synthesis, environmental catalysis, and syngas conversion.

In this book, the development of next-generation batteries is introduced. Included are reports of investigations to realize high energy density batteries: Li-air, Li-sulfur, and all solid-state and metal anode (Mg, Al, Zn) batteries. Sulfide and oxide solid electrolytes are also reviewed.A number of relevant aspects of all solid-state batteries with a carbon anode or Li-metal anode are discussed and described: The formation of the cathode; the interface between the cathode (anode) and electrolyte; the discharge and charge mechanisms of the Li-air battery; the electrolyte system for the Li-air battery; and cell construction. The Li-sulfur battery involves a critical problem, namely, the dissolution of intermediates of sulfur during the discharge process. Here, new electrolyte systems for the suppression of intermediate dissolution are discussed. Li-metal batteries with liquid electrolytes also present a significant problem: the dendrite formation of lithium. New separators and electrolytes are introduced to improve the safety and rechargeability of the Li-metal anode. Mg, Al, and Zn metal anodes have been also applied to rechargeable batteries, and in this book, new metal anode batteries are introduced as the generation-after-next batteries.This volume is a summary of ALCA-SPRING projects, which constitute the most extensive research for next-generation batteries in Japan. The work presented in this book is highly informative and useful not only for battery researchers but also for researchers in the fields of electric vehicles and energy storage.

The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations.
- Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory
- Many leaders from the field of theoretical chemistry have contributed to the TCC series
- Will no doubt become a standard text for scientists in this field.

This book provides details of the basic frameworks and characteristics of processes occurring in electronically excited states of small molecules, complexes, and clusters. It discusses the perturbations in electronically excited valence states of molecules induced by intramolecular interaction and intermolecular interactions, which occur in collisions and optically populated, weakly bound complexes. Further, it describes the kinetics and mechanisms of photoprocesses in simple molecules and recombination accompanied by radiation. The book also offers information on general kinetics for gas-phase processes and basic theoretical frameworks for elementary processes. It features many useful problems, making it a valuable resource for students and researchers in molecular spectroscopy/molecular physics and chemical physics/physical chemistry.

This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.

This book includes selected, peer-reviewed contributions from the 2018 International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2018, held in Busan, South Korea, 9-11 August 2018. Focusing on manufacturing techniques, physics, mechanics, and applications of modern materials with special properties, it covers a broad spectrum of nanomaterials and structures, ferroelectrics and ferromagnetics, and other advanced materials and composites. The authors discuss approaches and methods in nanotechnology; newly developed, environmentally friendly piezoelectric techniques; and physical and mechanical studies of the microstructural and other properties of materials. Further, the book presents a range of original theoretical, experimental and computational methods and their application in the solution of various technological, mechanical and physical problems. Moreover, it highlights modern devices demonstrating high accuracy, longevity and the ability to operate over wide temperature and pressure ranges or in aggressive media. The developed devices show improved characteristics due to the use of advanced materials and composites, opening new horizons in the investigation of a variety of physical and mechanical processes and phenomena.

Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises.
* Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems
* Provides thorough treatment of the simple systems basic to this subject
* Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry
* Treats MO theory from simple Huckel through ab intio methods in current use
* Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules
* Presents group theory in a context of MO applications
* Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions
develops MO theory of periodic systems, with applications to organic polymers.

This book presents the design and development of an Internet of Things (IoT) enabled, smart sensor to detect nitrate contamination in natural water. It considers three different sensors designed, fabricated and configured for nitrate detection: a Graphite/PDMS and Si-based MEMS sensors, and aFR4-based sensor. It also introduces a selective polymer material developed by means of the ion imprinting polymerization technique that was used as a coating on the Si-based MEMS sensor. Further, the book discusses the development of a smart sensing system that can be used to remotely monitor the nitrate concentration in any water. Fully explaining all the techniques used, the book is of interest to engineers, researchers and scientists working in the field of the water-quality measurement.

This textbook provides an accessible introduction to physics for undergraduate students in the life sciences, including those majoring in all branches of biology, biochemistry, and psychology and students working on pre-professional programs such as pre-medical, pre-dental, and physical therapy. The text is geared for the algebra-based physics course, often named College Physics in the United States. The order of topics studied are such that most of the problems in the text can be solved with the methods of Statics or Dynamics. That is, they require a free body diagram, the application of Newton’s Laws, and any necessary kinematics. Constructing the text with a standardized problem-solving methodology, simplifies this aspect of the course and allows students to focus on the application of physics to the study of biological systems. Along the way, students apply these techniques to find the tension in a tendon, the sedimentation rate of red blood cells in haemoglobin, the torques and forces on a bacterium employing a flagellum to propel itself through a viscous fluid, and the terminal velocity of a protein moving in a Gel Electrophoresis device. This is part one of a two-volume set; volume 2 introduces students to the conserved-quantities and applies these problem-solving techniques to topics in Thermodynamics, Electrical Circuits, Optics, and Atomic and Nuclear Physics always with continued focus on biological applications.

This book introduces recent progress in preparation and application of core-shell and yolk-shell structures for attractive design of catalyst materials. Core-shell nanostructures with active core particles covered directly with an inert shell can perform as highly active and selective catalysts with long lifetimes. Yolk-shell nanostructures consisting of catalytically active core particles encapsulated by hollow materials are an emerging class of nanomaterials. The enclosed void space is expected to be useful for encapsulation and compartmentation of guest molecules, and the outer shell acts as a physical barrier to protect the guest molecules from the surrounding environment. Furthermore, the tunability and functionality in the core and the shell regions can offer new catalytic properties, rendering them attractive platform materials for the design of heterogeneous catalysts. This book describes the recent development of such unique nanostructures to design effective catalysts which can lead to new chemical processes. It provides an excellent guide for design and application of core-shell and yolk-shell structured catalysts for a wide range of readers working on design of attractive catalysts, photocatalysts, and electrocatalysts for energy, environmental, and green chemical processes.

This elegant book provides a student-friendly introduction to the subject of physical chemistry. It is concise and more compact than standard textbooks on the subject and it emphasises the two important concepts underpinning physical chemistry: quantum mechanics and the second law of thermodynamics. The principles are challenging to students because they both focus on uncertainty and probability. The book explains these fundamental concepts clearly and shows how they offer the key to understanding the wide range of chemical phenomena including atomic and molecular spectra, the structure and properties of solids, liquids and gases, chemical equilibrium, and the rates of chemical reactions.

The book reviews photosynthetic water oxidation and proton-coupled electron transfer in photosystem, focusing on the molecular vibrations of amino acid residues and water molecules. Photosynthetic water oxidation performed by plants and cyanobacteria is essential for the sustenance of life on Earth, not only as an electron source for synthesizing sugars from CO2, but also as an O2 source in the atmosphere. Water oxidation takes place at the Mn4CaO5 cluster in photosystem II, where a series of electron transfer reactions coupled with proton transfer occur using light energy. The author addresses the unresolved mechanisms of photosynthetic water oxidation and relevant proton-coupled electron transfer reactions using a combined approach of experimental and computational methods such as Fourier transform infrared difference spectroscopy and quantum chemical calculations. The results show that protonation and hydrogen-bond structures of water molecules and amino acid residues in the protein play important roles in regulation of the electron and proton transfer reactions. These findings and the methodology make a significant contribution to our understanding the molecular mechanism of photosynthetic water oxidation.

Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area. Volume 6 examines the literature published between June 2007 and May 2008

This elegant book provides a student-friendly introduction to the subject of physical chemistry. It is concise and more compact than standard textbooks on the subject and it emphasises the two important concepts underpinning physical chemistry: quantum mechanics and the second law of thermodynamics. The principles are challenging to students because they both focus on uncertainty and probability. The book explains these fundamental concepts clearly and shows how they offer the key to understanding the wide range of chemical phenomena including atomic and molecular spectra, the structure and properties of solids, liquids and gases, chemical equilibrium, and the rates of chemical reactions.

This book provides a brief research source for optical fiber sensors for energy production and storage systems, discussing fundamental aspects as well as cutting-edge trends in sensing. This volume provides industry professionals, researchers and students with the most updated review on technologies and current trends, thus helping them identify technology gaps, develop new materials and novel designs that lead to commercially viable energy storage systems.

This book introduces readers to experimental techniques of general utility that can be used to practically and reliably determine nucleation rates. It also covers the basics of gas hydrates, phase equilibria, nucleation theory, crystal growth, and interfacial gaseous states. Given its scope, the book will be of interest to graduate students and researchers in the field of hydrate nucleation. The formation of gas hydrates is a first-order phase transition that begins with nucleation. Understanding nucleation is of interest to many working in the chemical and petroleum industry, since nucleation, while beneficial in many chemical processes, is also a concern in terms of flow assurance for oil and natural gas pipelines. A primary difficulty in the investigation of gas hydrate nucleation has been researchers' inability to determine and compare the nucleation rates of gas hydrates across systems with different scales and levels of complexity, which in turn has limited their ability to study the nucleation process itself. This book introduces readers to experimental techniques that can be used to practically and reliably determine the nucleation rates of gas hydrate systems. It also covers the basics of gas hydrates, phase equilibria, nucleation theory, crystal growth, and interfacial gaseous states. Given its scope, the book will be of interest to graduate students and researchers in the field of hydrate nucleation.

This book is about the drift, diffusion, and reaction of ions moving through gases under the influence of an external electric field, the gas temperature, and the number density. While this field was established late in the 19th century, experimental and theoretical studies of ion and electron swarms continue to be important in such varied fields as atomic and molecular physics, aeronomy and atmospheric chemistry, gaseous electronics, plasma processing, and laser physics. This book follows in the rigorous tradition of well-known older books on the subject, while at the same time providing a much-needed overview of modern developments with a focus on theory. Graduate students and researchers new to this field will find this book an indispensable guide, particularly those involved with ion mobility spectrometry and the use of ion transport coefficients to test and improve ab initio ion-neutral interaction potentials. Established researchers and academics will find in this book a modern companion to the classic references.

The Phase Field Crystal (PFC) model incorporates microscopic structural details into a mesoscopic continuum theory. Methods for fast propagation of PFC interfaces are discussed in this book. They can handle a wide range of thermal gradients, supersaturations and supercoolings, including applications such as selective laser melting. The reader will find theoretical treatment in the first half, while the latter half discusses numerical models.