![]() |
![]() |
Your cart is empty |
||
Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
The field of relativistic electronic structure theory is generally
not part of theoretical chemistry education, and is therefore not
covered in most quantum chemistry textbooks. This is due to the
fact that only in the last two decades have we learned about the
importance of relativistic effects in the chemistry of heavy and
superheavy elements. Developments in computer hardware together
with sophisticated computer algorithms make it now possible to
perform four-component relativistic calculations for larger
molecules. Two-component and scalar all-electron relativistic
schemes are also becoming part of standard ab-initio and density
functional program packages for molecules and the solid state. The
second volume of this two-part book series is therefore devoted to
applications in this area of quantum chemistry and physics of
atoms, molecules and the solid state. Part 1 was devoted to
fundamental aspects of relativistic electronic structure theory
whereas Part 2 covers more of the applications side. This volume
opens with a section on the Chemistry of the Superheavy Elements
and contains chapters dealing with Accurate Relativistic Fock-Space
Calculations for Many-Electron Atoms, Accurate Relativistic
Calculations Including QED, Parity-Violation Effects in Molecules,
Accurate Determination of Electric Field Gradients for Heavy Atoms
and Molecules, Two-Component Relativistic Effective Core Potential
Calculations for Molecules, Relativistic Ab-Initio Model Potential
Calculations for Molecules and Embedded Clusters, Relativistic
Pseudopotential Calculations for Electronic Excited States,
Relativistic Effects on NMR Chemical Shifts, Relativistic Density
Functional Calculations on Small Molecules, Quantum Chemistry with
the Douglas-Kroll-Hess Approach to Relativistic Density Functional
Theory, and Relativistic Solid State Calculations.
The study of energy landscapes holds the key to resolving some of the most important contemporary problems in chemical physics. Many groups are now attempting to understand the properties of clusters, glasses and proteins in terms of the underlying potential energy surface. The aim of this book is to define and unify the field of energy landscapes in a reasonably self-contained exposition. This is the first book to cover this active field. The book begins with an overview of each area in an attempt to make the subject matter accessible to workers in different disciplines. The basic theoretical groundwork for describing and exploring energy landscapes is then introduced followed by applications to clusters, biomolecules and glasses in the final chapters. Beautifully illustrated in full colour throughout, this book is aimed at graduate students and workers in the field.
This textbook covers the basics necessary for understanding the statistical theory of unimolecular reactions in its original and variational, phase-space and angular momentum-conserved incarnations. Because the emphasis is on "why" rather than "how to", there are many problems and answers to explore further. The book is targeted at graduate and advanced undergraduate students studying chemical dynamics, chemical kinetics and theoretical chemistry.
This textbook covers the basics necessary for understanding the statistical theory of unimolecular reactions in its original and variational, phase-space and angular momentum-conserved incarnations. Because the emphasis is on "why" rather than "how to", there are many problems and answers to explore further. The book is targeted at graduate and advanced undergraduate students studying chemical dynamics, chemical kinetics and theoretical chemistry.
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
This book describes mixed classical and quantum theories of dynamical processes with a particular emphasis on molecular Collisions. Purely quantum or purely classical approaches are inadequate for many systems.
Starting from a clear, concise introduction, the powerful finite element and boundary element methods of engineering are developed for application to quantum mechanics. The reader is led through illustrative examples displaying the strengths of these methods using applications to fundamental quantum mechanical problems and to the design/simulation of quantum nanoscale devices.
Valence bond theory is one of two commonly used methods in molecular quantum mechanics; the other is molecular orbital theory. This book focuses on the first of these methods: ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a set of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. The book is of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Coordination chemistry, as we know it today, has been shaped by major figures from the past, one of whom was Joseph Chatt. Beginning with a description of Chatt's career presented by co-workers, contemporaries and students, this fascinating book then goes on to show how many of today's leading practitioners in the field, working in such diverse areas as phosphines, hydrogen complexes, transition metal complexes and nitrogen fixation, have been influenced by Chatt. The reader is then brought right up-to-date with the inclusion of some of the latest research on these topics, all of which serves to underline Chatt's continuing legacy. Intended as a permanent record of Chatt's life, work and influence, this book will be of interest to lecturers, graduate students, researchers and science historians.
Most, yet not all, chemical substances consist of molecules. The fact that molecules have a 'structure' is known since the middle of the 19th century. Since then, one of the principal goals of chemistry is to establish the relationships between the chemical and physical properties of substance and the structure of the corresponding molecules. Countless results along these lines have been obtained along these lines and presented in different publications in this field. One group uses so-called topological indices. About 20 years ago, there were dozens of topological indices, but only a few with noteworthy chemical applications. Over time, their numbers have increased enormously. At this moment here is no theory that could serve as a reliable guide for solving this problem. This book is aimed at giving a reasonable comprehensive survey of the present, fin de siecle, state of art theory and practice of topological indices.
Advances in Quantum Chemistry presents surveys of current
developments in this rapidly developing field that falls between
the historically established areas of mathematics, physics,
chemistry, and biology. With invited reviews written by leading
international researchers, each presenting new results, it provides
a single vehicle for following progress in this interdisciplinary
area.
This volume presents a variety of articles that encompass the broad
scope of supramolecular chemistry. Reusch's chapter covers
biological channel compounds, while the work of Hall and Kirkovits
looks into their synthetic counterparts. Metal ion sensors,
calixarenes and "crystal engineering" are described by pioneers in
these fields. This work, whilst current and authoritative, shows us
that much remains to be undertaken and understood. It is hoped that
this volume will be of interest to those who wish to fill these
gaps; scientists already in the field and those who may see
extensions of their own work that will bring them into it.
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules and materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Stereochemistry is defined as the study of the three-dimensional structure of molecules. Stereochemical considerations are important in both isomerism and studies of the mechanisms of chemical reactions. Implicit in a mechanism is the stereochemistry of the reaction: in other words, the relative three-dimensional orientation of the reacting particles at any time in the reaction. Concentrating on organic chemistry, early chapters deal mainly with definitions of terms such as chirality, enantiomers, diastereoisomers and racemization, complete with suitable examples to illustrate key concepts. Use of a polarimeter and associated definitions are described, together with two different conventions D, L and R, S for specification of configuration. Chirality without a stereogenic centre, in molecules such as allenes for example, is also covered. The distinction between conformation and configuration is developed to include assignment of configurations to di-substituted cyclohexanes and to the decalins. The conventions E, Z and Re, Si are introduced for sp2 hybridized carbons as found in alkenes and carbonyl compounds. Diastereotopic groups are discussed. Aspects of stereochemistry are explored through consideration of addition reactions to alkenes and carbonyl groups, nucleophilic substitution, and reactions (and interactions) involved in the resolution of racemic mixtures. Additional material is available on the website at www.rsc.org/tct 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.
Advances in Quantum Chemistry publishes articles and invited
reviews by leading international researchers in quantum chemistry.
Quantum chemistry deals particularly with the electronic structure
of atoms, molecules, and crystalline matter and describes it in
terms of electron wave patterns. It uses physical and chemical
insight, sophisticated mathematics, and high-speed computers to
solve the wave equations and achieve its results. Advances
highlights these important, interdisciplinary developments.
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
Written by one of the world's foremost authorities on the chemical bond, this textbook is ideal for courses on chemical bonding in chemistry departments at the senior/first year graduate level and can also be used to supplement inorganic survey courses needing and increased focus on bonding. The ideal course will contain the word "Bonding" in the course title, e.g. Chemical bonding. The text starts with the basic principles of bonding and proceeds to advanced level topics in the same volume. It provides undergraduate (and 1st year graduate) students with an introduction to models and theories of chemical bonding and geometry as applied to the molecules of the main group elements. It gives students an understanding of how the concept of the chemical bond has developed since its earliest days, through Lewis' brilliant concept of the electron pair bond, up until the present day. The text also elucidates the relationship between these various models and theories. Particular emphasis is placed on the valence-shell electron pair (VSEPR) and ligand close packing (LCP) models as well as the analysis of electron density distributions by the atoms in molecules (AIM) theory. The book is ideal for courses specifically devoted to bonding or to supplement inorganic chemistry courses at both the intermediate and advanced levels.
Molecular self-assembly is a widespread phenomenon in both chemistry and biochemistry. Yet it was not until the rise of supramolecular chemistry that attention has increasingly been given to the designed self-assembly of a variety of synthetic molecules and ions. To a large extent, success in this area has reflected knowledge gained from nature. However, an increased awareness of the latent steric and electronic information implanted in individual molecular components has also contributed to this success. Whilst not yet approaching the sophistication of biological assemblies, synthetic systems of increasing subtlety and considerable aesthetic appeal have been created. Self-Assembly in Supramolecular Systems surveys highlights of the progress made in the creation of discrete synthetic assemblies and provides a foundation for new workers in the area, as well as background reading for experienced supramolecular chemists.
Principles of Molecular Mechanics Katsunosuke Machida Computational methods in chemistry have become increasingly important over recent years, and today many chemical laboratories in industry and academia are routinely applying the principles of molecular mechanics. This unique book, written from a theoretical chemist's point of view, brings together the mathematical and theoretical basis of calculations used in many molecular mechanics software tools, and will be indispensable for anyone using computational techniques. Principles of Molecular Mechanics contains a discussion of the fundamental analytical expressions used in calculating molecular properties from molecular force fields derived from a wide variety of mathematical and physical methods. Practical algorithms are outlined with an emphasis on speeding up calculation and saving computer memory, essential to researchers designing or improving computer programs for molecular mechanics. This book is essential reading for all researchers and graduate students working in molecular simulations, computational chemistry, theoretical chemistry and physical chemistry.
An authoritative review of the state of the art in the Nuclear Overhauser Effect—essential information for organic chemists, biochemists, biophysicists, and NMR spectroscopists The field of NMR spectroscopy has seen tremendous growth in the last twenty years, particularly advances relating to Nuclear Overhauser Effect (NOE) spectroscopy—the most powerful technique for obtaining structural information on molecules in solution. Extensive and engaging, the Second Edition of the leading reference on the NOE is significantly updated to reflect the latest changes and new approaches in the field. Neuhaus and Williamson provide an essential guide to the complexities and use of the NOE in a readily accessible, straightforward manner. Their practical handbook features a new chapter addressing the use of NOE data to calculate biomolecular structures. Chapters dealing with the kinetics of the NOE, the effects of exchange and internal motion, and applications of the NOE, are also extensively revised. Cross-referenced in remarkable depth, The Nuclear Overhauser Effect is organized into three main parts:
Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.
Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.
Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments. |
![]() ![]() You may like...
Computational Technologies in Materials…
Shubham Tayal, Parveen Singla, …
Hardcover
R3,250
Discovery Miles 32 500
Computational and Statistical Methods…
Wim P. Krijnen, Ernst C. Wit
Hardcover
R2,421
Discovery Miles 24 210
Molecular Chemistry and Biomolecular…
Lionello Pogliani, Francisco Torrens, …
Paperback
R2,581
Discovery Miles 25 810
|