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.

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

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.

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.

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

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.

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.

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.

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.

Modern drug discovery still relies heavily on random screening and empirical screening cascades to identify leads. As such, the process suffers high failure rates and escalating costs. Computational and quantitative approaches hold the promise of shifting the balance of success.

The books in this set provide the latest information on harnessing quantitative and computational methods for analysis, prediction and optimisation. Topics covered include structure-based design, molecular modelling, simulation and statistical models.

The set will not only be an essential reference, but also a source of inspiration for professionals in the pharmaceutical industry, and graduates interested in molecular interactions and drug discovery.

This set consists of:

Drug Design Strategies: Quantitative Approaches Edited by David J Livingstone and Andrew M Davis (978-1-84973-166-9, 2011, RSC Drug Discovery)

Computational Approaches to Nuclear Receptors Edited by Pietro Cozzini and Glen E Kellogg (978-1-84973-364-9, 2012, RSC Drug Discovery)

Physico-Chemical and Computational Approaches to Drug Discovery Edited by Javier Luque and Xavier Barril (978-1-84973-353-3, 2012, RSC Drug Discovery)

Towards Efficient Designing of Safe Nanomaterials: Innovative Merge of Computational Approaches and Experimental Techniques Edited by Jerzy Leszczynski and Tomasz Puzyn (978-1-84973-453-0, 2012, RSC Nanoscience & Nanotechnology)

Computational and Structural Approaches to Drug Discovery: Ligand-Protein Interactions Edited by Stephen Neidle and Robert Stroud (978-0-85404-365-1, 2007, RSC Biomolecular Sciences)

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.