This is currently the only book available on the development of knowledge-based, and related, expert systems in chemistry and toxicology. Written by a pioneer in the field, it shows how computers can work with qualitative information where precise numerical methods are not satisfactory. An underlying theme is the current concern in society about the conflicts between basing decisions on reasoned judgements and wanting precise decisions and measurable effectiveness. As well as explaining how the computer programs work, the book provides insights into how personal and political factors influence scientific progress. The introduction of regulations such as REACH in Europe and modifications to UN and OECD Guidelines on assessment of chemical hazard mean that the use of toxicity prediction is at a turning point. They put a heavy burden on the chemical industry but, for the first time, allow for the use of computer prediction to support or replace in vivo and in vitro experiments. There is increasing recognition among scientists and regulators that qualitative computer methods have much to offer and that in some circumstances they may be more reliable and informative than quantitative methods. This excellent introduction to a field where employment opportunities are growing is aimed at students, scientists and academics with a knowledge of chemistry.

The essential introduction to the understanding of the structure of inorganic solids and materials. This revised and updated 2nd Edition looks at new developments and research results within Structural Inorganic Chemistry in a number of ways, special attention is paid to crystalline solids, elucidation and description of the spatial order of atoms within a chemical compound. Structural principles of inorganic molecules and solids are described through traditional concepts, modern bond-theoretical theories, as well as taking symmetry as a leading principle.

Written by one of the world's foremost authorities in 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 an 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 the chemical bond has developed from its earliest days, through Lewis' brillant concept of the electron pair bond, up until the present day. The texts also elucidates the relationships 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 bindng or to supplement inorganic chemistry courses at both the intermediate and adavanced levels.

This is a textbook in Quantum Mechanics designed for courses taught in Chemistry, Physics, Chemical Engineering, and Materials Science. The course is commonly taken by advanced undergraduate and first year graduate students. The book is intended to be taught in one semester or in one quarter or extended lectures, and is designed to treat the major topics in some depth. The text is challenging and includes exercises aimed to encourage thought and provide a solid grounding in the fundamentals of many aspects of quantum mechanics. The book is intended to bring readers to the point where they can focus their future efforts on more specialized topics in quantum theory.

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.

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.

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.

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.

Winner of the PROSE Award for Chemistry & Physics 2010

Acknowledging the very best in professional and scholarly publishing, the annual PROSE Awards recognise publishers' and authors' commitment to pioneering works of research and for contributing to the conception, production, and design of landmark works in their fields. Judged by peer publishers, librarians, and medical professionals, Wiley are pleased to congratulate Professor Ian Fleming, winner of the PROSE Award in Chemistry and Physics for "Molecular Orbitals and Organic Chemical Reactions."

Molecular orbital theory is used by chemists to describe the arrangement of electrons in chemical structures. It is also a theory capable of giving some insight into the forces involved in the making and breaking of chemical bonds--the chemical reactions that are often the focus of an organic chemist's interest. Organic chemists with a serious interest in understanding and explaining their work usually express their ideas in molecular orbital terms, so much so that it is now an essential component of every organic chemist's skills to have some acquaintance with molecular orbital theory.

"Molecular Orbitals and Organic Chemical Reactions" is both a simplified account of molecular orbital theory and a review of its applications in organic chemistry; it provides a basic introduction to the subject and a wealth of illustrative examples. In this book molecular orbital theory is presented in a much simplified, and entirely non-mathematical language, accessible to every organic chemist, whether student or research worker, whether mathematically competent or not. Topics covered include:

- Molecular Orbital Theory

- Molecular Orbitals and the Structures of Organic Molecules

- Chemical Reactions -- How Far and How Fast

- Ionic Reactions -- Reactivity

- Ionic Reactions -- Stereochemistry

- Pericyclic Reactions

- Radical Reactions

- Photochemical Reactions

This expanded Reference Edition of "Molecular Orbitals and Organic Chemical Reactions" takes the content and the same non-mathematical approach of the Student Edition, and adds extensive extra subject coverage, detail and over 1500 references. The additional material adds a deeper understanding of the models used, and includes a broader range of applications and case studies. Providing a complete in-depth reference for a more advanced audience, this edition will find a place on the bookshelves of researchers and advanced students of organic, physical organic and computational chemistry.

The student edition of "Molecular Orbitals and Organic Chemical Reactions "presents molecular orbital theory in a simplified form, and offers an invaluable first textbook on this important subject for students of organic, physical organic and computational chemistry. Further information can be viewed here.

""These books are the result of years of work, which began as an attempt to write a second edition of my 1976 book Frontier Orbitals and Organic Chemical Reactions. I wanted to give a rather more thorough introduction to molecular orbitals, while maintaining my focus on the organic chemist who did not want a mathematical account, but still wanted to understand organic chemistry at a physical level. I'm delighted to win this prize, and hope a new generation of chemists will benefit from these books." - Professor Ian Fleming"

The Nature of the Chemical Bond provides a general treatment, essentially nonmathematical, of present (as of 1960) knowledge about the structure of molecules and crystals and the nature of the chemical bond. Among the new features in the third edition are a detailed resonating-valence-bond theory of electron-deficient substances, such as the boranes and ferrocene; a chemical theory of the electronic structure of metals and intermetallic compounds; a discussion of the role of the hydrogen bond in the structures of proteins and nucleic acids; the electroneutrality principle; and other new principles of molecular structure.

Almost 100 years have passed since Trautz and Lewis put forward their collision theory of molecular processes. Today, knowledge of molecular collisions forms a key part of predicting and understanding chemical reactions. This book begins by setting out the classical and quantum theories of atom-atom collisions. Experimentally observable aspects of the scattering processes; their relationship to reaction rate constants and the experimental methods used to determine them are described. The quantum mechanical theory of reactive scattering is presented and related to experimental observables. The role of lasers in the measurement and analysis of reactive molecular collisions is also discussed. Written with postgraduates and newcomers to the field in mind, mathematics is kept to a minimum, and readers are guided to appendices and further reading to gain a deeper understanding of the mathematics involved.

Suitable for graduate students, master courses and postdocs, this is the first textbook to discuss the whole range of contemporary coordination chemistry. It has been thoroughly reviewed by leading textbook authors, and the concept already proven by the successful Spanish edition.
After an introduction, the book covers in a clearly ordered manner structure and bonding, supramolecular coordination chemistry, electronic properties and electron transfer.
Set to become the standard for years to come.

Im Jahr 1937 erschienen die ersten Lehrbucher des damals noch sehr jungen Fachgebiets der Quantenchemie, beide geschrieben von Hans Hellmann (1903-1938). Im Gegensatz zu anderen fruhen Werken zu diesem und nah verwandten Fachgebieten, wie den Buchern von Pauling & Wilson (1935) oder von Eyring, Walter & Kimball (1944), wurden Hellmanns Lehrbucher spater weder nachgedruckt noch neu aufgelegt. Beachtet man seine bedeutenden wissenschaftlichen Leistungen - erwahnt seien hier die Aufklarung der Natur der kovalenten chemischen Bindung (1933), das molekulare Virialtheorem (1933), das quantenmechanische Krafttheorem (1933, 1936/1937, heute als Hellmann-Feynman-Theorem bekannt), die Pseudopotentialmethode (1934) und die spater von Born und Huang erneut und weiter bearbeitete Theorie der diabatischen und adiabatischen Elementarreaktionen (1935) -, so kann dieser Sachverhalt nur unzureichend durch Hellmanns tragisches Schicksal erklart werden. Eine Neuauflage der deutschen Fassung von Hellmanns Lehrbuch ist daher mehr als wunschenswert.

Die Theoretische Chemie hat eine zweihundert Jahre alte Tradition in der Chemie. Zu Anfang des 19. Jahrhunderts, als die Chemie sich als eigenstandige Wissenschaft zu etablieren begann, erschienen ein- oder mehrbandige Werke zur Theoretischen Chemie. Das vorliegende Werk basiert auf einem Genealogie-Projekt des Autors, stellt gewissermassen ein Who is who der Theoretischen Chemie dar und beschreibt ihre Entwicklung in Deutschland in den letzten 200 Jahren.

There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published in 2009. This new edition has been thoroughly revised and updated to reflect the advances. The underlying theme of the book is still the need for computer systems that work with uncertain or qualitative data to support decision-making based on reasoned judgements. With the continuing evolution of regulations for the assessment of chemical hazards, and changes in thinking about how scientific decisions should be made, that need is ever greater. Knowledge-based expert systems are well established in chemistry, especially in relation to toxicology, and they are used routinely to support regulatory submissions. The effectiveness and continued acceptance of computer prediction depends on our ability to assess the trustworthiness of predictions and the validity of the models on which they are based. Written by a pioneer in the field, this book provides an essential reference for anyone interested in the uses of artificial intelligence for decision making in chemistry.

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

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.
Online Resource Centre
For students:
Interactive worksheets to help students master mathematical concepts through hands-on learning
Solutions to selected exercises and problems
For registered adopters of the book:
Figures in electronic format
Solutions to all exercises and problems

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.