Structure and Bonding covers introductory atomic and molecular theory as given in first and second year undergraduate courses at university level. This book explains in non-mathematical terms where possible, the factors that govern covalent bond formation, the lengths and strengths of bonds and molecular shapes. Throughout the book, theoretical concepts and experimental evidence are integrated. An introductory chapter summarizes the principles on which the Periodic Table is established, and describes the periodicity of various atomic properties which are relevant to chemical bonding. Symmetry and group theory are introduced to serve as the basis of all molecular orbital treatments of molecules. This basis is then applied to a variety of covalent molecules with discussions of bond lengths and angles and hence molecular shapes. Extensive comparisons of valence bond theory and VSEPR theory with molecular orbital theory are included. Metallic bonding is related to electrical conduction and semi-conduction. The energetics of ionic bond formation and the transition from ionic to covalent bonding is also covered. Ideal for the needs of undergraduate chemistry students, Tutorial Chemistry Texts is a major series consisting of short, single topic or modular texts concentrating on the fundamental areas of chemistry taught in undergraduate science courses. Each book provides a concise account of the basic principles underlying a given subject, embodying an independent-learning philosophy and including worked examples.

Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree—Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.

In Monte Carlo Methods in Chemical Physics: An Introduction to the Monte Carlo Method for Particle Simulations J. Ilja Siepmann Random Number Generators for Parallel Applications Ashok Srinivasan, David M. Ceperley and Michael Mascagni Between Classical and Quantum Monte Carlo Methods: "Variational" QMC Dario Bressanini and Peter J. Reynolds Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Mechanics M. P. Nightingale and C.J. Umrigar Adaptive Path-Integral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties Robert Q. Topper Monte Carlo Sampling for Classical Trajectory Simulations Gilles H. Peslherbe Haobin Wang and William L. Hase Monte Carlo Approaches to the Protein Folding Problem Jeffrey Skolnick and Andrzej Kolinski Entropy Sampling Monte Carlo for Polypeptides and Proteins Harold A. Scheraga and Minh-Hong Hao Macrostate Dissection of Thermodynamic Monte Carlo Integrals Bruce W. Church, Alex Ulitsky, and David Shalloway Simulated Annealing-Optimal Histogram Methods David M. Ferguson and David G. Garrett Monte Carlo Methods for Polymeric Systems Juan J. de Pablo and Fernando A. Escobedo Thermodynamic-Scaling Methods in Monte Carlo and Their Application to Phase Equilibria John Valleau Semigrand Canonical Monte Carlo Simulation: Integration Along Coexistence Lines David A. Kofke Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids J. Ilja Siepmann Reactive Canonical Monte Carlo J. Karl Johnson New Monte Carlo Algorithms for Classical Spin Systems G. T. Barkema and M.E.J. Newman

Biometals & Ligands for Anticancer Drug Design - Molecular Mechanisms of Superoxide Dismutase Models Antitumor Effects

A foundation for quantitative perspectives and a framework for interpreting experimental observations.

Researchers in the life sciences who are unaware of the origins of the fundamental concepts and theoretical constructs in ligand-receptor energetics may fail to recognize the hidden assumptions and premises in their interpretations of observed phenomena. This book offers a detailed exposition of these fundamentals and of the treatment of multiple equilibria in successive steps of the binding of ligands to receptors. It also describes the calculations and meanings of energetic quantities for ligand-receptor complexes.

Ligand-Receptor Energetics is the only book on this topic that is both accessible to beginners and extremely useful for experienced investigators. It features numerous specific examples; tables of literature results; extensive, up-to-date thermodynamic data; graphical representations of ligand bonding concepts; and four helpful appendices. Topics covered include:

• Affinities —from site, stoichiometric, and ghost-site perspectives
• Facts and fantasies from graphical analyses
• Numerical evaluation of stoichiometric binding constants
• Affinity profiles
• Thermodynamic perspectives
• Forces of interaction
• Molecular scenarios.

This valuable supplementary text for students in all areas of the basic life sciences is also an excellent professional reference for researchers in biochemistry, molecular biology, physiology, biophysics, microbiology, neurobiology, immunology, pharmacology, endocrinology, and toxicology.

The application of neutron scattering to polymers has been extremely successful during the last two decades. This book presents, for the first time, both the theories and experimental examples which are needed to understand how these techniques can be applied. Now available in paperback for the first time this book is specifically written to introduce the newcomer and non-expert to the experimental techniques and the basic theory necessary to understand the results.

Every serious student of chemistry should try to develop a `feel' for the way molecules behave - for the way they are put together and especially for the rules of engagement which operate when molecules meet and react. This primer describes how stereoelectronic effects control this behaviour. It is the only concise text on this topic at an undergraduate level. This is an important subject area and the comprehensive yet concise coverage in this book shows students how to build up a powerful but simple way of thinking about chemistry.

A comprehensive, practical examination of the basic principles and inner mechanics of matter . . .

Moving from pure principles to real applications, the Quantum Chemistry Workbook is a step-by-step study guide to the inner workings of nature's fundamental systems: free atoms, small molecules, polymers, and crystals. Beginning with a short, clear summary of the basics of quantum mechanics, the Workbook offers a chapter-by-chapter exposition in a highly interactive exercise and question format that allows readers to work through the main concepts discussed. Not simply a conventional workbook, the Quantum Chemistry Workbook encourages discovery and original reflection, allowing users, through its rigorous give and take, to discover the intriguing connections hidden within the science. The Workbook includes:

• A comparative overview of how basic concepts and principles actually work in free atoms, small molecules, polymers, and crystals
• A practical look at the approximation level of a one-electron type
• A complete examination of momentum space, with numerous conceptual illustrations
• Atomic units used throughout

An essential companion to any textbook on chemistry and physics, the Quantum Chemistry Workbook is ideal for professors interested in giving students a firm grasp of the working basics of the science. For students and professionals interested in pursuing the fundamentals of quantum chemistry on their own, the Workbook is an incomparable introduction and study tool.

Why is quantum theory so difficult to understand? In this book, written for modern undergraduate and postgraduate students of chemistry and physics, the author looks at the continuing debate about the meaning of quantum theory. The historical development of the theory is traced from the turn of the century through to the 1930s and the famous debate between Niels Bohr and Albert Einstein. The book examines in detail the arguments that quantum theory is incomplete, as made by Einstein, Boris Podolsky and Nathan Rosen. The development of Bell's theorem is also discussed, along with crucial experimental tests performed in the early 1980s. Alternative interpretations - pilot waves, quantum gravity, consciousness, and many worlds - are described in the closing chapter.

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.

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 reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.

This book provides the reader with a unified understanding of the rapidly expanding field of molecular materials and devices: electronic structures and bonding, magnetic, electrical and photo-physical properties, and the mastering of electrons in molecular electronics. This revised edition includes updates and additions on hot topics such as molecular spintronics (the role of spin in electron transport) and molecular machines (how electrons can generate molecular motions). Chemists will discover how to understand the relations between electronic structures and properties of molecular entities and assemblies, and to design new molecules and materials. Physicists and engineers will realize how the molecular world fits in with their need for systems flexible enough to check theories or provide original solutions to exciting new scientific and technological challenges. The non-specialist will find out how molecules behave in electronics at the most minute, sub-nanosize level.

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.)

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a self-contained review of ground-state DFT, followed by a detailed and pedagogical treatment of the formal framework of TDDFT. It is explained how excitation energies can be calculated from linear-response TDDFT. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory. Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der Waals interactions, nanoscale transport, and molecular dynamics.

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.

Chemical Modeling equips the reader with the knowledge to understand the behaviour of solids, gases and liquids in terms of the basic properties of their atoms, molecules, and polymer chains. In particular the interactions between these fundamental building blocks and the intermolecular and intramolecular potentials are examined. Carefully structured, the book starts by the discussion of classical, quantum and statistical mechanics which then leads on to a discussion of modeling techniques applied to solids, gases and liquids. The subject is brought to life through many real life examples and practical illustrations. Features

• Classical mechanics and quantum mechanics are both introduced from a basic level
• Explains the relationships between microscopic and macroscopic quantities
• Gives an up-to-date treatment of a variety of chemical modeling techniques
• Avoids unnecessary mathematical rigour
• Carefully structured into ‘bite-sized’ chapters

The quantum mechanical properties of small molecules provide the basis for our quantitative understanding of chemistry and a testing ground for new theories of molecular structure and reactivity. With modern methods, small molecular systems can be investigated in extraordinary detail by high-resolution spectroscopic techniques in the frequency or the time domains, and by complementary theoretical and computational advances. This combination of cutting-edge approaches provides rigorous tests of our understanding of quantum phenomena in chemistry. The chemical properties of small molecules continue to present rich challenges at the chemistry/physics interface since these molecules exhibit properties in isolation, and interact with their environments, in ways that are not yet fully understood. The coupled electronic and nuclear motions may lead to complex structural or dynamical features that can now be observed experimentally. From a theoretical point of view, these features can only be explained if the quantum nature of the atomic nuclei is considered together with the possible couplings between nuclear and electronic degrees of freedom. New developments, from both the theoretical and experimental side, are urgently needed if the properties of small molecules are to be optimally exploited in future technological, engineering and biological applications of outstanding importance. This Faraday Discussion will address the quantum dynamical properties of small molecules, both in isolation where extraordinarily detailed and precise measurements and calculations are now emerging, and when embedded in complex media such as molecular clusters, quantum fluids and bulk liquids. The Discussion will appeal to researchers working on both isolated and confined molecular systems. This volume covers four main themes: Precise Characterisation of Isolated Molecules Quantum Dynamics of Isolated Molecules Molecules in Confinement in Liquid Solvents Molecules in Confinement in Clusters, Quantum Solvents and Matrices

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.

Gas-Particle and Granular Flow Systems: Coupled Numerical Methods and Applications breaks down complexities, details numerical methods (including basic theory, modeling and techniques in programming), and provides researchers with an introduction and starting point to each of the disciplines involved. As the modeling of gas-particle and granular flow systems is an emerging interdisciplinary field of study involving mathematics, numerical methods, computational science, and mechanical, chemical and nuclear engineering, this book provides an ideal resource for new researchers who are often intimidated by the complexities of fluid-particle, particle-particle, and particle-wall interactions in many disciplines.

Computational Phytochemistry explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, thus refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination and bioactivity testing, researchers can extract highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with, or looking to incorporate, computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites and building dereplicated phytochemical libraries. The role of high-throughput screening, spectral data for structural prediction, plant metabolomics and biosynthesis are all reviewed, before the application of computational aids for assessing bioactivities and virtual screening are discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction and application of active agents from natural products.

Hyperspherical harmonics are extremely useful in nuclear physics and reactive scattering theory. However, their use has been confined to specialists with very strong backgrounds in mathematics. This book aims to change the theory of hyperspherical harmonics from an esoteric field, mastered by specialists, into an easily-used tool with a place in the working kit of all theoretical physicists, theoretical chemists and mathematicians. The theory presented here is accessible without the knowledge of Lie-groups and representation theory, and can be understood with an ordinary knowledge of calculus. The book is accompanied by programs and exercises designed for teaching and practical use.

Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules.

The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations-the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of computational chemistry. Contributions range from new methods to novel applications of existing methods to gain an understanding of the concepts.

This book is a stop-gap contribution to the science and technology of carbon plasmas and carbon vapors. It strives to cover two strongly related fields: the molecular quantum theory of carbon plasmas and carbon nanostructures; and the molecular and atomic spectroscopy of such plasmas and vapors. These two fields of research are strongly intertwined and thus reinforce one another.

Even though the use of carbon nanostructures is increasing by the day and their practical uses are emerging, there is no modern review on carbon plasmas, especially from molecular theoretical and spectroscopic viewpoints. The importance of the present book is therefore great from both educational and practical aspects. This review might be the first step towards bringing such textbooks into existence for university education. Similarly, for applied and engineering works in carbon nanostructures, the book provides a theoretical salient point for technologists in the field.