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.

Quantum mechanics embraces the behavior of all known forms of matter, including the atoms and molecules from which we, and all living organisms, are composed. Molecular Quantum Mechanics leads us through this absorbing yet challenging subject, exploring the fundamental physical principles that explain how all matter behaves.
With the clarity of exposition and extensive learning features that have established the book as a leading text in the field, Molecular Quantum Mechanics takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules. Lucid explanations and illuminating artworks help to visualise the many abstract concepts upon which the subject is built.
Fully updated to reflect the latest advances in computational techniques, and enhanced with more mathematical support and worked examples than ever before, Molecular Quantum Mechanics remains the ultimate resource for those wishing to master this important subject.
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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.

This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2019. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe's leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.

The field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from the computer. While this goal has not been reached yet, the 21st Century has already seen key advances in capturing the myriad complex phenomena that are critical to catalyst behaviour under reaction conditions. This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis. Each method is supported with applied examples selected by the author, proving to be a more substantial resource than the existing literature. Both existing a possible future high-impact techniques are presented. An essential reference to anyone working in the field, the book's editors share more than two decade's of experience in computational catalysis and have brought together an impressive array of contributors. The book is written to ensure postgraduates and professionals will benefit from this one-stop resource on the cutting-edge of the field.

This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.

Dieses Buch behandelt die Computerapplikationen im Zeitraum 1970 bis 2000 in der Mitteldeutschen Chemieindustrie. Dabei wird die Wirkung von Algorithmen der Computerchemie in der Produktionssphare dargestellt. Zusatzlich zu diesen fachlich-mathematischen Darstellungen werden reportageartig Stimmungsbilder uber diese damals neue Disziplin der Chemie eingeblendet, also ein kulturhistorischer Background gegeben. Damit entsteht zugleich ein historischer Abriss der Chemieindustrie in Mitteldeutschland. Die Applikationen der Computerchemie bilden damals den Versuch der Modernisierung einer an sich im Althergebrachten verharrenden Chemie. Besonders die Einfuhrung der Fuzzy-Set-Theorie stellt jedoch die allein auf Machtausubung organisierten Leitungsstrukturen vor fast unloesbare Probleme. Die Breite der Applikationen von der Molekuldarstellung, der Datenbankrecherche, Fuzzy-Prozesskontrolle der Simulation der Karzinogenitat und des Sensorbaus und des Bioabbaus basiert auf einer geschickten multivariaten Verwendung der Algorithmen.

The three-dimensional aspects of molecular shape can be crucial to both properties and reactions. The Third Dimension explores the arrangements of atoms in molecules and in different types of solids. Initial chapters describe the common crystal structures and how they are related to close-packed arrangements of ions. Metallic, ionic, molecular and extended covalent crystals are covered; major types of crystal defects are also discussed. The book then introduces isomerism, and explores the stereochemical consequences of the tetrahedral carbon atom. Chirality is also investigated. The book concludes with a Case Study on Liquid Crystals, which describes structures, properties and applications. As visualisation in 3D is an important part of this book, the accompanying CD-ROMs provide video material, interactive questions and exercises using models to aid understanding of crystals, organic molecules and stereochemistry. All necessary programs are provided. The Molecular World series provides an integrated introduction to all branches of chemistry for both students wishing to specialise and those wishing to gain a broad understanding of chemistry and its relevance to the everyday world and to other areas of science. The books, with their Case Studies and accompanying multi-media interactive CD-ROMs, will also provide valuable resource material for teachers and lecturers. (The CD-ROMs are designed for use on a PC running Windows 95, 98, ME or 2000.)

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.

This new volume is devoted to molecular chemistry and its applications to the fields of biology. It looks at the integration of molecular chemistry with biomolecular engineering, with the goal of creating new biological or physical properties to address scientific or societal challenges. It takes a both multidisciplinary and interdisciplinary perspective on the interface between molecular biology, biophysical chemistry, and chemical engineering. Molecular Chemistry and Biomolecular Engineering: Integrating Theory and Research with Practice provides effective support for the development of the laboratory and data analysis skills that researchers will draw on time and again for the practical aspects and also gives a solid grounding in the broader transferable skills.

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 last 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.

In a field as diverse as Chemical Modelling it can be difficult to keep up with the literature, or discover the latest applications of computational and theoretical chemistry. Specialist Periodical Reports present comprehensive and critical reviews of the recent literature, providing the reader with informed opinion and latest detailed information in their field. The latest volume of Chemical Modelling presents a diverse range of authors invited by the volume editors to review and report the major developments in the field. Topics include Quantum Chemistry of Large Systems, Theoretical Studies of Special Relativity in Atoms and Molecules, MOFs: From Theory Towards Applications, and Multi-Scale Modelling. For experienced researchers and those just entering the field of chemical modelling, this latest Specialist Periodical Report is an essential resource for any research group active in the field or chemical sciences library.

Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. This book provides current research in the study of the principles, applications and analysis of Density Functional Theory (DFT). Topics discussed include density functional treatment of interactions and chemical reactions at interfaces; applications of DFT calculations to lithium carbenoids and magnesium carbenoids; thermoelectric properties of low-dimensional materials by DFT; using DFT computations on the radical scavenging activity studies of natural phenolic compounds; polarisability of C60/C70 fullerene [2+1]- and [1+1]-adducts; DFT application to the calculation of properties of di- and trimethylnaphthalenes; transport calculations of organic materials; the evolution of DFT; the capabilities of DFT for materials design of alloys; and the fundamentals of energy density functionality in nuclear physics.

In this book, the authors present current research in the study of the occurrence, uses and properties of cobalt. Topics discussed include the microwave and magnetic properties of cobalt-containing magnetophotonic crystals; promoted cobalt silica gel catalysts for Fischer-Tropsch synthesis; cobalt and its compounds in oxidation-reduction processes of environmental catalysis; the nature of cobalt species in Co-zeolites used for the selective catalytic reduction of NOx with hydrocarbons; cobalt toxicity in Escherichia coli; cobalt speciation in aqueous solution and sorbents on the basis of natural dolomite for cobalt removal; the morphology, microstructure, structural and thermal properties of Co powder; comparison of cobalt and iron perovskite-based catalysts for WGSR; direct patterning of cobalt nanostructures using focused electron beam induced deposition; cobalt catalysts applied in ethanol reforming reactions; combustion synthesis of cobalt compounds; AB initio study of energetics and properties of cobalt interlayers in WC/Co alloys; anisotropic lattice distortion of composite materials of chiral Cu(II)-Co(III) or Cu(II) complexes and TiO2; and the chemical process of recovering cyanides as cyanide-bridged Cu(II)-Co(III)/Fe(III) bimetallic assemblies from preparation of semiconductors for solar cells.

This book presents new and important research from around the world in quantum chemistry which is a branch of theoretical chemistry. Quantum chemistry applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behaviour of atoms and molecules as pertaining to their reactivity is one of the applications of quantum chemistry. Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry.

Publisher's Note: Products purchased from Third Party sellers are not guaranteed by the publisher for quality, authenticity, or access to any online entitlements included with the product. Dramatically Accelerate the Biomolecular Simulation Process Without Losing AccuracyReal-Time Biomolecular Simulations provides you with proven strategies for shortening the time between product research, breakthrough, and introduction into the market. Based on the author's own innovative research, this rigorous, groundbreaking guide demonstrates how the simulation process can be accelerated yet still provide accurate, dependable results. Everything needed to perform accurate biomolecular simulations in real-time: Algorithms, novel cluster, and grid computing paradigms that enable accurate real-time simulation of biological systems Computational methods for calculating energies and forces Various techniques for sampling, calculating, and performing simulations INSIDE Real-Time Biomolecular Simulations: Introduction to the Dynamics of Biomolecular Systems Classical and Statistical Mechanics of Biomolecular Systems Multiple Time Scale Analysis Protein Dynamics DNA and RNA Dynamics Towards Whole Cell Dynamics

Written by one of the world's foremost authorities on the chemical bond, this textbook is ideal for courses on chemical bonding in chemistry departments at the senior/first year graduate level and can also be used to supplement inorganic survey courses needing and increased focus on bonding. The ideal course will contain the word "Bonding" in the course title, e.g. Chemical bonding. The text starts with the basic principles of bonding and proceeds to advanced level topics in the same volume. It provides undergraduate (and 1st year graduate) students with an introduction to models and theories of chemical bonding and geometry as applied to the molecules of the main group elements. It gives students an understanding of how the concept of the chemical bond has developed since its earliest days, through Lewis' brilliant concept of the electron pair bond, up until the present day. The text also elucidates the relationship between these various models and theories. Particular emphasis is placed on the valence-shell electron pair (VSEPR) and ligand close packing (LCP) models as well as the analysis of electron density distributions by the atoms in molecules (AIM) theory. The book is ideal for courses specifically devoted to bonding or to supplement inorganic chemistry courses at both the intermediate and advanced levels.

This series reflects the breadth of modern research in inorganic chemistry and fulfils the need for advanced texts. The series covers the whole range of inorganic and physical chemistry, solid state chemistry, coordination chemistry, main group chemistry and bioinorganic chemistry.

Understanding the nature of the chemical bond is the key to understanding all chemistry, be it inorganic, physical, organic or biochemistry. In the form of a question and answer tutorial the fundamental concepts of chemical bonding are explored. These range from the nature of the chemical bond, via the regular hexagonal structure of benzene and the meaning of the term ‘metallic bond’, to d-orbital involvement in hypervalent compounds and the structure of N₂O. Chemical Bonds: A Dialog provides

• a novel format in terms of a dialog between two scientists
• insights into many key questions concerning chemical bonds
• an orbital approach to quantum chemistry

This text offers an introduction to the fundamentals of quantum mechanics as they apply to chemistry. The second part of the book provides introductions to molecular spectroscopy, chemical dynamics, and computational chemistry applied to the treatment of electronic structures of atoms, molecules, radicals, and ions.

Chemical Bonding in Solids examines how atoms in solids are bound together and how this determines the structure and properties of materials. Over the years, diverse concepts have come from many areas of chemistry, physics, and materials science, but often these ideas have remained largely within the area where they originated. One of the goals of this text is to bring some of these ideas together and show how a broader picture exists once some of the prejudices which isolate one area from another are removed. This book will be ideal for students taking courses in solid state chemistry, materials chemistry, and solid state physics.

This up-to-date introduction to the most fundamental ideas of molecular orbital theory leads the reader through a clear and nonmathematical presentation of electronic structure, geometry, and reactivity of molecules. The authors are recognized authorities in this field and their qualitative approach makes this primary text very accessible to advanced undergraduates as well as graduate students. The many diagrams of molecular orbitals provide a great insight into the theoretical ideas discussed.

This supplementary problems book, to be used in conjunction with a molecular orbital theory textbook at the senior, first-year graduate level, is written by leading authorities in molecular orbital theory research and teaching. The text will be useful for courses in advanced inorganic, physical organic, and group theory. Because many different compounds are presented, the instructor can develop a "personalized course" by selecting problems from a variety of research interests. Carefully worked out solutions, including a large number of informal diagrams, are provided for all questions and problems. In addition to its practical use for courses, this textbook will also be of interest to individual chemists who want to upgrade their knowledge of molecular orbital theory.

This textbook is intended for undergraduate and graduate students pursuing courses in chemistry and allied fields. It includes fundamental concepts, equations involved in organic reactions, chemical bonds (ionic and covalent bonds), hybridization, representation of a chemical reaction and mechanism of organic reactions. The book also discusses the displacement of bonding electrons involving inductive effect, electromeric effect, mesomeric effect, hyperconjugative effect and resonance. A number of organic reactions involving formation of intermediates such as carbocations, carbanions, free radicals, carbenes, nitrenes and benzynes have also been included. It also discusses different types of reagents involved in a chemical reactions along with types of additional reactions and its detailed mechanism. The book also includes the use of pedagogical elements such as multiple choice questions and end of chapter exercises to aid self-learning among students

This book presents the physicochemical properties and structure of high-alumina slag in the ironmaking process. The book consists of seven chapters demonstrating the effect of Al2O3 on the properties and structure of slag. Based on experimental research and practical requirements, a revolutionary technical route for blast furnace smelting of high-alumina iron ore is proposed. The book presents the scientific basis and offers theoretical guidance for the large-scale utilization of high-alumina iron ore in ironmaking process. Therefore, it is of interest for not only academic researchers but also practitioners in this field.

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.