This book consists of chapters written by international experts on various aspects of single molecule toroics (SMTs).The chapters cover a broad range of relevant topics and highlight the latest advances performed in the field. An up-to-date overview of the emerging SMT architectures is presented while particular attention is given to not only the magnetism and relaxation effects involved but also to the respective applications in advanced electronics and memory devices. The role that lanthanides play -especially that of dysprosium- is discussed, while a thorough analysis using theoretical/ab initio calculations is provided. Since SMTs have grown out of single molecule magnetism (SMM), it is an expanding and topical subject and the present book will engender excitement and interest amongst chemists, physicists, theoreticians and materials scientists. The volume will be of great interest to researchers and graduates working on this topic and particularly those involved in lanthanide chemistry, magnetism and theory.

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.

Chemical Generation and Reception of Radio- and Microwaves Anatoly L. Buchachenko Eugene L. Frankevich With this first critical overview in a decade, two internationally recognized authorities on spin chemistry make an important contribution to this timely topic in chemical physics. Two novel features of chemical reactions are described: The generation of radiowaves by reactions and the effects of electromagnetic waves on some chemical reactions. In this sense, this treatise formulates chemical radiophysics as a new field of chemical physics. The authors detail physical and chemical reaction mechanisms, the selection of nuclei by spin orientation and magnetic moment, (non)magnetic isotope separation and accumulation in reaction products, and NMR detection by nontraditional radiophysical methods. Coverage features new insights into chemical dynamics and reaction mechanisms. Chemical radiophysics offers new radiospectroscopy techniques of exquisite sensitivity. One brief chapter summarizes the physical basis by which electromagnetic fields could affect reactions of biological significance. Chemical Generation and Reception of Radio- and Microwaves is an essential reference for chemical physicists, physical organic chemists, material scientists, and radio- and biophysicists.

Connects fundamental knowledge of multivalent interactions with current practice and state-of-the-art applications Multivalency is a widespread phenomenon, with applications spanning supramolecular chemistry, materials chemistry, pharmaceutical chemistry and biochemistry. This advanced textbook provides students and junior scientists with an excellent introduction to the fundamentals of multivalent interactions, whilst expanding the knowledge of experienced researchers in the field. Multivalency: Concepts, Research & Applications is divided into three parts. Part one provides background knowledge on various aspects of multivalency and cooperativity and presents practical methods for their study. Fundamental aspects such as thermodynamics, kinetics and the principle of effective molarity are described, and characterisation methods, experimental methodologies and data treatment methods are also discussed. Parts two and three provide an overview of current systems in which multivalency plays an important role in chemistry and biology, with a focus on the design rules, underlying chemistry and the fundamental principles of multivalency. The systems covered range from chemical/materials-based ones such as dendrimers and sensors, to biological systems including cell recognition and protein binding. Examples and case studies from biochemistry/bioorganic chemistry as well as synthetic systems feature throughout the book. Introduces students and young scientists to the field of multivalent interactions and assists experienced researchers utilising the methodologies in their work Features examples and case studies from biochemistry/bioorganic chemistry, as well as synthetic systems throughout the book Edited by leading experts in the field with contributions from established scientists Multivalency: Concepts, Research & Applications is recommended for graduate students and junior scientists in supramolecular chemistry and related fields, looking for an introduction to multivalent interactions. It is also highly useful to experienced academics and scientists in industry working on research relating to multivalent and cooperative systems in supramolecular chemistry, organic chemistry, pharmaceutical chemistry, chemical biology, biochemistry, materials science and nanotechnology.

Hydrogen bonding is crucial in many chemical and biochemical reactions, as well as in determining material properties. A good insight into the theoretical methods of treating hydrogen bonding is essential for those wishing to model its effects computationally in a wide range of fields involving hydrogen bonding, as well as those wishing to extract the maximal amount of information from experimental data. Theoretical Treatments of Hydrogen Bonding presents the reader with the state of the art of the key theoretical approaches to hydrogen bonding and considers the hydrogen bond from the various aspects. The first five chapters are devoted to the methods used for treating the electronic basis of hydrogen bonding, including a consideration of the electrostatic model, density functional theory and molecular orbital methods. Later chapters consider the dynamics of hydrogen bonds with particular attention to the treatment of proton transfer; manifestations of dynamics as reflected in infrared spectra and nuclear magnetic relaxation are also considered. Hydrogen bonding in liquids and solids such as ferroelectrics are included. The book concludes with an epilogue which discusses the likely development of hydrogen bond computations in very large chemical systems. Theoretical Treatments of Hydrogen Bonding offers the reader a comprehensive view of the current theoretical approaches to hydrogen bonding. It is a valuable presentation of theoretical tools useful to those looking for the most appropriate approach for treating a particular problem involving hydrogen bonding.

This brief introduces readers to an alternative thermochemical reference system that makes it possible to use the heats of formation of organic compounds to deduce the energies that depend entirely on their structures, and which provides calculated values for most of the characteristic structures appearing in organic molecules. These structure-dependent energies are provided e.g. for selected compounds of normal and cyclic alkanes, open chain and cyclic olefins (including conjugated polyenes), alkynes, aromatic hydrocarbons and their substituted derivatives. The oxygen, sulfur and nitrogen derivatives of the above-mentioned compounds are also represented with calculated structure-dependent energies including alcohols, ethers, aldehydes and ketones, carboxylic acids, thiols, sulfides, amines, amides, heterocyclic compounds and others. Most organic reactions can be interpreted as the disappearance of certain structures and formation of others. If the structure-dependent energies are known, it can be shown how the disappearing and the newly formed structures contribute to the heat of reactions and to the driving forces. As experienced by the author, who pioneered the concept, structure dependent energies can help teachers to make organic chemistry more accessible for their students. Accordingly, the brief offers a valuable resource for all those who teach organic chemistry at universities, and for those who are learning it.

The types of forces that are involved in the interactions between molecules vary across a wide spectrum from very strong, as in ion-ion interactions, to the much weaker forces that are involved in van der Waals complexes. This book provides an introduction to the theoretical methods that are used to analyze each sort of force and provide the reader with a guide to the most appropriate method for a given problem. Examples are used to illustrate the points, and the pitfalls that a novice might encounter are outlined. These examples range from very small complexes to much larger systems with biological relevance.

The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.

Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications.

This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations.

Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulaeIntroductory use of density matrix techniques for interpreting properties of many-body systemsAn introduction to valence bond methods with an explanation of the origin of the chemical bondA unified presentation of basic elements of atomic and molecular interactions

The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.

Printed Organic And Molecular Electronics was compiled to create a reference that included existing knowledge from the most renowned industry, academic, and government experts in the fields of organic semiconductor technology, graphic arts printing, micro-contact printing, and molecular electronics. It is divided into sections that consist of the most critical topics required for one to develop a strong understanding of the states of these technologies and the paths for taking them from R&D to the hands of consumers on a massive scale. As such, the book provides both theory as well as technology development results and trends.

'Clary's account makes for fascinating reading, not least because of its clear style and copious citation of primary sources and original scientific articles. The author provides a compelling narrative of ... Schroedinger's departure in 1933 from a highly eminent position at the University of Berlin to a precarious, untenured position at Magdalen College ... with political and scientific considerations deftly woven together.' [Read Full Review]ScienceErwin Schroedinger was one of the greatest scientists of all time but it is not widely known that he was a Fellow at Magdalen College, Oxford in the 1930s. This book is an authoritative account of Schroedinger's time in Oxford by Sir David Clary, an expert on quantum chemistry and a former President of Magdalen College, who describes Schroedinger's remarkable life and scientific contributions in a language that can be understood by all. Through access to many unpublished manuscripts, the author reveals in unprecedented detail the events leading up to Schroedinger's sudden departure from Berlin in 1933, his arrival in Oxford and award of the Nobel Prize, his dramatic escape from the Nazis in Austria to return to Oxford, and his urgent flight from Belgium to Dublin at the start of the Second World War.The book presents many acute observations from Schroedinger's wife Anny and his daughter Ruth, who was born in Oxford and became an acquaintance of the author in the last years of her life. It also includes a remarkable letter sent to Schroedinger in Oxford from Adolf Hitler, thanking him for his services to the state as a professor in Berlin. Schroedinger's intense interactions with other great scientists who were also refugees during this period, including Albert Einstein and Max Born, are examined in the context of the chaotic political atmosphere of the time. Fascinating anecdotes of how this flamboyant Austrian scientist interacted with the President and Fellows of a highly traditional Oxford College in the 1930s are a novel feature of the book.A gripping and intimate narrative of one of the most colourful scientists in history, Schroedinger in Oxford explains how his revolutionary breakthrough in quantum mechanics has become such a central feature in 21st century science.

The conventional numerical methods when applied to multidimensional problems suffer from the so-called "curse of dimensionality", that cannot be eliminated by using parallel architectures and high performance computing. The novel tensor numerical methods are based on a "smart" rank-structured tensor representation of the multivariate functions and operators discretized on Cartesian grids thus reducing solution of the multidimensional integral-differential equations to 1D calculations. We explain basic tensor formats and algorithms and show how the orthogonal Tucker tensor decomposition originating from chemometrics made a revolution in numerical analysis, relying on rigorous results from approximation theory. Benefits of tensor approach are demonstrated in ab-initio electronic structure calculations. Computation of the 3D convolution integrals for functions with multiple singularities is replaced by a sequence of 1D operations, thus enabling accurate MATLAB calculations on a laptop using 3D uniform tensor grids of the size up to 1015. Fast tensor-based Hartree-Fock solver, incorporating the grid-based low-rank factorization of the two-electron integrals, serves as a prerequisite for economical calculation of the excitation energies of molecules. Tensor approach suggests efficient grid-based numerical treatment of the long-range electrostatic potentials on large 3D finite lattices with defects.The novel range-separated tensor format applies to interaction potentials of multi-particle systems of general type opening the new prospects for tensor methods in scientific computing. This research monograph presenting the modern tensor techniques applied to problems in quantum chemistry may be interesting for a wide audience of students and scientists working in computational chemistry, material science and scientific computing.

This book provides deep insight into the physical quantity known as chemical activity. The author probes deep into classical thermodynamics in Part I, and then into statistical thermodynamics in Part II, to provide the necessary background. The treatment has been streamlined by placing some background material in appendices. Chemical Activity is of interest not only to those in chemical thermodynamics, but also to chemical engineers working with mass transfer and its applications - for example, separation methods.

Materials Under Extreme Conditions: Recent Trends and Future Prospects analyzes the chemical transformation and decomposition of materials exposed to extreme conditions, such as high temperature, high pressure, hostile chemical environments, high radiation fields, high vacuum, high magnetic and electric fields, wear and abrasion related to chemical bonding, special crystallographic features, and microstructures. The materials covered in this work encompass oxides, non-oxides, alloys and intermetallics, glasses, and carbon-based materials. The book is written for researchers in academia and industry, and technologists in chemical engineering, materials chemistry, chemistry, and condensed matter physics.

This brief provides an overview of theoretical research in organic ferromagnetic material design using quantum chemical approaches based on molecular orbital theory from primary Huckel to ab initio levels of theory. Most of the content describes the authors' approach to identify simple and efficient guidelines for magnetic design, which have not been described in other books. Individual chapters cover quantum chemistry methods that may be used to find hydrocarbon systems with degenerate non-bonding molecular orbitals that interact with each other, to identify high-spin-preferred systems using an analytical index that allows for simple design of high-spin systems as well as to analyze the effect of high-spin stability through orbital interactions. The extension of these methods to large systems is discussed.This book is a valuable resource for students and researchers who are interested in quantum chemistry related to magnetic property.

This book offers an easy-to-understand introduction to the computational mass transfer (CMT) method. On the basis of the contents of the first edition, this new edition is characterized by the following additional materials. It describes the successful application of this method to the simulation of the mass transfer process in a fluidized bed, as well as recent investigations and computing methods for predictions for the multi-component mass transfer process. It also demonstrates the general issues concerning computational methods for simulating the mass transfer of the rising bubble process. This new edition has been reorganized by moving the preparatory materials for Computational Fluid Dynamics (CFD) and Computational Heat Transfer into appendices, additions of new chapters, and including three new appendices on, respectively, generalized representation of the two-equation model for the CMT, derivation of the equilibrium distribution function in the lattice-Boltzmann method, and derivation of the Navier-Stokes equation using the lattice-Boltzmann model. This book is a valuable resource for researchers and graduate students in the fields of computational methodologies for the numerical simulation of fluid dynamics, mass and/or heat transfer involved in separation processes (distillation, absorption, extraction, adsorption etc.), chemical/biochemical reactions, and other related processes.

This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.

The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study or research. The learning features provided, including exercises at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Moreover, cutting-edge examples and applications throughout the texts show the relevance to current research and industry of the chemistry being described. Computational Chemistry provides a user-friendly introduction to this powerful way of characterizing and modelling chemical systems. This primer provides the perfect introduction to the subject, leading the reader through the basic principles before showing the variety of ways in which computational chemistry is applied in practice to study real molecules, all illustrated by frequent examples. Online Resource Centre The Online Resource Centre to accompany Computational Chemistry features: For registered adopters of the text: * Figures from the book available to download For students: * Multiple-choice questions for self-directed learning

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"

Electron Correlation in Molecules - ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology.

Insights from Imaging in Bioinorganic Chemistry continues a long-running series that describes recent advances in scientific research, in particular, in the field of inorganic chemistry. Several highly regarded experts, mostly from academe, contribute on specific topics. The series editor chooses a sub-field within inorganic chemistry as the theme and focus of the volume, extending invitations to experts for their contributions; the current theme is insights from metal ion imaging in bioinorganic and medicinal chemistry.

This brief is based on computations performed on unary neutral and charged iron clusters, binary iron clusters, and iron clusters interacting with carbon and oxygen atoms as well as with a number of diatomics and water. The author considers geometrical structure, thermodynamic stability and electronic properties which are compared with experimental data. Special attention is paid to the dependence of total spin magnetic moments of iron clusters on their size, charge and interactions with dopant and absorbed atoms. In the dopant case, species such as 3d-metal, 4d-metal, Al, and Gd atoms are considered. In the adsorption case interactions of carbon atoms with iron clusters as the initial stage of catalyzed carbon nanotube growth are presented. Interactions of iron clusters with oxygen atoms are presented and the superexchange mechanism is discussed. Of special interest is the tracking of changes due to the evolution from a few atoms to a nanocluster.

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions continues the tradition of the Advances in Protein Chemistry and Structural Biology series has been the essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics.

This volume presents a series of articles concerning current important topics in quantum chemistry.