Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.
In Volume 3, topics covered include Simulation Methodologies (Carlos Simmerling), Biological and Biophysical Applications (Heather Carlson), Chemical Education (Theresa Zielinski), Materials and Polymers (Jeffry Madura), Quantum Chemistry (T. Daniel Crawford), and Emerging Technologies (Wendy Cornell). With this volume we extend the practice of cumulative indexing of both the current and past editions in order to provide easy identification of past reports.
* Broad coverage of computational chemistry and up-to-date information
* Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings
* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Applications of microbial nanotechnology are currently emerging with new areas being explored. Biosynthesis of nanomaterials by microorganisms is a recently attracting interest as a new, exciting approach towards the development of 'greener' nanomanufacturing compared to traditional chemical and physical approaches. This book will cover recent advances of microbial nanotechnology in agriculture, industry, and health sectors.

Organocatalysis are an important tool for greener catalytic processes due to the lack of precious metals used. This book explores different organocatalysts and their use in synthesis. Topics covered include zwitterionic imidazolium salt catalysts, asymmetric catalysts in aqueous media, beaker yeast catalysis, organocatalysts for Aldol and Michael reactions, amino acid-based organocatalysts, and Broensted acidic surfactant organocatalysts.

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.

Phyto-pathogens are one of the dominating components which badly affect crop production. In light of the global food demand, sustainable agricultural plans utilizing agrochemicals became necessary. The role of beneficial microbes in the defense priming of host plants has been well documented. This book details new aspects of microbial-assisted plant protection and their role in agricultural production, economy, and environmental sustainability.

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.

Quantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts of chemical bonding, band structure, material properties, and interactions between light and matter at the molecular scale tend to be expressed in the framework of orbital theory, even when numerical calculations go beyond simple orbital models. Yet, the connections between these theoretical models and experimental observations are often unclear. It is important-now more than ever-that students master quantum theory if they are going to apply chemical concepts. In this book, Jochen Autschbach connects the abstract with the concrete in an elegant way, creating a guiding text for scholars and students alike. Quantum Theory for Chemical Applications covers the quantum theory of atoms, molecules, and extended periodic systems. Autschbach goes beyond standard textbooks by connecting the molecular and band structure perspectives, covering response theory, and more. The book is broken into four parts: Basic Theoretical Concepts; Atomic, Molecular, and Crystal Orbitals; Further Basic Concepts of Quantum Theory; and Advanced Topics, such as relativistic quantum chemistry and molecule-light interactions. The foresight Autschbach provides is immense, and he sets up a solid theoretical background for nearly every quantum chemistry method used in contemporary research. Because quantum theory tells us what the electrons do in atoms, molecules, and extended systems, the pages in this book are full of answers to questions both long-held and never-before considered.

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.

Microwave-assisted Organic Synthesis: One Hundred Reaction Procedures provides readers with a broad overview of microwave assisted organic synthesis, enabling students and researchers alike to produce more efficient and high yield syntheses while saving time and resources. The work addresses key issues faced by chemistry laboratories in academia and in industry, including an ever increasing need for procedures which are low-waste, energy efficient, high yield, occur over a short reaction period, and use environmentally friendly solvents. All these factors play an important role in the development of "green chemistry" methods, making this book an excellent resource for any laboratory or library.
* Provides a broad overview of microwave enhanced chemistry
* Written by internationally renowned scientists
* Includes exercises and worked problems which can support more independent study

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.

Selenium and Tellurium Reagents provides an in-depth overview of recent advances on the chemistry of these elements. Written by internationally recognized experts, it gives insight into the synthesis, structure, analysis and mechanistic studies of these compounds. The book is organized into four parts which reflect the applications of Se and Te reagents in four areas: inorganic chemistry, organic chemistry, materials science and biochemistry.

This book explores the production and applications of biochar. This material is used to remove contaminants from industrial effluent and to reutilize waste sludge in the production of biofuel/bioenergy. The treatment of wastewater and reuse of waste sludge in value added products manufacturing and environmental clean-up is explored. This book provides a roadmap for future strategies for pollution abatement and sustainable development.

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.

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.

In this book, the author focuses on exploring new organocatalytic transformations under operationally simple and environmentally friendly reaction conditions. Two new types of catalytic reactions promoted by N-heterocyclic carbenes (NHCs) are described. The oxa- and azacycle-forming reactions of sulfonylalkynols and sulfonylalkynamides are broadly considered to be a new type of activation mode in NHC chemistry, wherein the bond formation with internal O- and N-nucleophiles occurs at the -position of the propargyl sulfones with 1,2-sulfonyl migration. The resulting oxa- and azacycles are core structures in many biologically significant compounds and medicinally important agents. In addition, the book develops the chiral NHC-catalyzed kinetic resolution of -hydroxy carboxylic acid derivatives based on chiral recognition of the substrate-cocatalyst complex. In this carboxylate cocatalyst-assisted chiral acylation, the reaction rate acceleration and selectivity enhancement are interpreted in terms of the reversible complexation of the substrate and carboxylate cocatalyst, which is verified by control experiments and measured using analytical methods. The findings described here reveal a promising new aspect of not only NHC catalysis but also identifying novel catalysis systems.