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Elsevier

Books in Atomic and molecular structure

  • Structural Biology of Amyloid Fibrils

    • 1st Edition
    • Vijay Kumar + 1 more
    • English
    Structural Biology of Amyloid Fibrils provides a comprehensive reference on the structure of protein aggregates in different neurodegenerative diseases, along with their molecular bases. Chapters describe these structures in detail, highlighting their similarities and differences across different disease states along with an unprecedented overview of current developments and new hypotheses emerging in amyloid fibril structure, stability and mechanisms of formation. The book also discusses how amyloid structure may affect the ability of fibrils to spread to different sites in a prion-like manner, as well as their role in disease. Featuring chapters on NMR, X-ray crystallography, and Cryo-EM methods, and discussing the structure of amyloid fibrils obtained directly from patients, the book allows readers to understand how polymorphism is associated with disease phenotype and how fibril structure affects and influences the cellular environment. Understanding the molecular architecture of amyloid fibrils and oligomers will be an important step towards developing therapeutic interventions based on targeting the fibrils and oligomers themselves and the processes that generate them.

  • Molecular Orbital Theory and Frontier Orbitals for Organic Chemistry

    A Practical Guide
    • 1st Edition
    • Dipak Kumar Mandal
    • English
    Molecular Orbital Theory and Frontier Orbitals for Organic Chemistry: A Practical Guide is a crucial text for students of organic chemistry. This book provides simple, yet quantifiable explanations based on molecular orbital-based reasoning. It seeks to deepen the reader's understanding of long-standing concepts in MO theory, while also formulating new ones through perturbation molecular orbital theory. Written for undergraduates, graduates, and researchers, the book includes many problems with detailed solutions, allowing readers to test their knowledge as they progress through each chapter.The book emphasizes a practical and pedagogical approach, perfected through the authors' extensive teaching experience. It is ideal for those wishing to gain a thorough understanding of molecular orbital theory, from students to seasoned chemists. The text aims to be distinct in its methodology, making it accessible to a wide audience. The inclusion of in-chapter problems helps reinforce learning, ensuring that readers can immediately apply what they have learned. This book serves as an indispensable resource for anyone seeking to master this fundamental aspect of organic chemistry.

  • Theoretical and Physical Chemistry of Triel Bonding

    Properties, Mechanisms, and Catalysis
    • 1st Edition
    • Volume 24
    • Sławomir Janusz Grabowski
    • English
    Theoretical and Physical Chemistry of Triel Bonding: Properties, Mechanisms, and Catalysis explores triel and their compounds, providing a detailed analysis of their molecular and electronic structures, areas often disputed and controversial. It offers a comprehensive description and explanation, emphasizing the unique differences between boron and heavier triel atoms. Key sections cover theoretical foundations, types of interactions, and examples of triel bonds and their characteristics. Additionally, the book highlights triel elements functioning as catalysts and boron compounds in hydrogen storage. Designed for advanced students and researchers in physical or theoretical/computat... chemistry, it will also interest organic and inorganic chemists.Compounds of boron and other triel centres have been the subject of numerous studies for a long time, with their properties well-known and frequently discussed. However, the more detailed characteristics of triel compounds have not been well analyzed in existing research and their molecular and electronic structures have often been the subject of dispute and controversy. Triel bonds as a thematic area have garnered significant interest in recent years and this book provides a much broader description and explanation of their properties and characteristics than has previously been available, discussing aspects which are unique to triel bonds such as the differences between boron and the heavier triel atoms.

  • Nanochemistry

    Chemistry of Nanoparticle Formation and Interactions
    • 1st Edition
    • Anna Klinkova + 1 more
    • English
    Nanochemistry: Chemistry of Nanoparticle Formation and Interactions provides an overview of the chemistry aspects of nanoparticle science, including nanoparticle synthesis, chemical properties, stability, applications and self-assembly behavior. The critical concepts discussed in this book represent the necessary toolbox for enabling the rational design of nanoparticle-based materials for target applications. After an introduction to standard analytical techniques used for nanoparticle characterization, four separate chapters cover inorganic, organic, polymer nanoparticles, and carbon nanostructures to highlight the synthetic protocols, structural intricacies, and chemical properties specific to each of these material classes. Finally, physicochemical phenomena governing self-assembly behavior of nanoparticles are also discussed in detail separately. This book is intended for senior undergraduate, graduate and postgraduate students and research scientists in nanoscience and nanotechnology, material science, chemistry, physics, biomedical sciences and relevant engineering fields that want to develop a deeper understanding of the governing chemical principles on the nanoscale.

  • Hot Topics in Crystal Engineering

    • 1st Edition
    • Kari Rissanen
    • English
    Hot Topics in Crystal Engineering covers the design and synthesis of single crystalline solid-state materials, their properties and applications, focusing on the understanding and use of intermolecular interactions that constitute single crystalline materials. Many of the most modern materials, such as metal-organic frameworks (MOFs) capable of gas storage and separation, and selective entrapment of harmful substances, are the result of the rational use of crystal engineering. Topics covered in this work highlight breakthroughs in this rapidly developing field. This work offers a carefully chosen cross-section of the latest developments, some in their early infancy and some covered for the first time.

  • NMR of Paramagnetic Molecules

    Applications to Metallobiomolecules and Models
    • 2nd Edition
    • Volume 2
    • Ivano Bertini + 3 more
    • English
    NMR of Paramagnetic Molecules: Applications to Metallobiomolecules and Models, Second Edition is a self-contained, comprehensive reference for chemists, physicists, and life scientists whose research involves analyzing paramagnetic compounds. Since the previous edition of this book was published, there have been many advancements in the field of paramagnetic NMR spectroscopy. This completely updated and expanded edition contains the latest fundamental theory and methods for mastery of this analytical technique. Users will learn how to interpret the NMR spectra of paramagnetic molecules, improve experimental techniques, and strengthen their understanding of the underlying theory and applications.

  • Sulfur

    Its Significance for Chemistry, for the Geo-, Bio-, and Cosmosphere and Technology
    • 1st Edition
    • Volume 5
    • A. Müller + 1 more
    • English
    Sulfur: Its Significance for Chemistry, for the Geo-, Bio- and Cosmosphere and Technology focuses on the significance of sulfur for chemistry, geosphere, biosphere, cosmosphere, and technology. Topics covered range from the geochemistry and natural cycle of sulfur to the role of sulfur in "black powder". Organometallic sulfur compounds, thiolates, and the spectroscopic effects of sulfur chemistry are also discussed. Comprised of 21 chapters, this volume begins with an introduction to elemental sulfur and related homocyclic compounds and ions, focusing on their preparation, molecular and crystal structures, molecular spectra, and thermodynamic properties. Subsequent chapters deal with the origin and natural cycle of sulfur in the earth's crust; the role of sulfur in the reactions of exploding gunpowder; the use of sulfur in artwork; and developments in the field of organic sulfur chemistry. The catalytic properties of metal complexes of sulfur and sulfur-nitrogen compounds are also examined, along with the synthetic aspects of sulfido-complexes of molybdenum and tungsten. The final section is devoted to the role of sulfur in microbiology, biochemistry, and medicine. This monograph will be useful to students, practitioners, and researchers in the field of inorganic chemistry, as well as those who are interested in sulfur and its compounds.

  • Principles and Applications of Quantum Chemistry

    • 1st Edition
    • V.P. Gupta
    • English
    Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules.

  • Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry

    • 1st Edition
    • Volume 68
    • Philip E. Hoggan
    • English
    Advances in Quantum Chemistry presents 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. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.

  • Structure of Matter

    With Contributions in Memoriam Including a Complete Bibliography of His Works
    • 1st Edition
    • C. Guy Suits
    • English
    The Collected Works of Irving Langmuir: Volume 6, Structure of Matter deals with the research work of Irving Langmuir in the field of thermionics, gaseous discharge, and on the structure of atoms with emphasis on valence. Some of the paper he writes on the subject of atomic structure are: "The Structure of Atoms and the Octet Theory of Valence," "The Arrangement of Electrons in Atoms and Molecules," and "The Octet Theory of Valence and its Applications with Special Reference to Organic Nitrogen Compounds." He challenges the complexities of valence theory and atomic structure, leading to a complete change of the theoretical structure of the subject of chemistry. Langmuir also works on molecules and crystalline structures, and applies the structures of crystals to check and confirm his own theories on molecular structure. His assumption that "the force between molecules in contact can be considered as caused by a surface energy proportional to the area over which the molecules are in contact" provides a solid foundation for explaining the properties of many chemical substances. Chemists, students, academicians, scientists, and general readers interested in the lives of great men in science will find this book very informative.

  • The Periodic System (1920 - 1923)

    • 1st Edition
    • Volume 4
    • J.R. Nielsen
    • English
    Whilst volume 3 dealt primarily with the development of the quantum theory, ``The Periodic System'' contains in 2 parts the papers treating the application of the theory to the problem of atomic structure and the explanation of the periodic system of the chemical elements.

  • The Chemistry of Ruthenium

    • 1st Edition
    • Volume 19
    • E.A. Seddon + 1 more
    • R. J. H. Clark
    • English
    The Chemistry of Ruthenium is concerned with the chemistry of ruthenium, with emphasis on synthesis and structure. The discussion spans a wide range of fields, from coordination chemistry and organometallic chemistry to structural chemistry (of both molecular and extended lattices), electrochemistry and photochemistry, as well as kinetics and spectroscopy. Comprised of 15 chapters, this book begins with an introduction to the discovery and early history of ruthenium, along with its extraction and purification, isotopes, physical and chemical properties, and applications. The discussion then turns to the concept of oxidation state and a scheme for systematizing descriptive inorganic chemistry together with its applicability to ruthenium chemistry. Subsequent chapters focus on the chemistry of ruthenium(VIII), ruthenium(VII), ruthenium(VI), ruthenium(V), ruthenium(IV), ruthenium(III), ruthenium(II), ruthenium(I), and ruthenium(0). The book also considers ruthenium carbonyl clusters and nitrosyls before concluding with a review of the photophysics and photochemistry of tris(diimine)rutheni... complexes. This monograph will be useful to students, practitioners, and researchers in the field of inorganic chemistry, as well as those who are interested in the chemistry of ruthenium.

  • Rotational Spectra and Molecular Structure

    Physical Chemistry: A Series of Monographs
    • 1st Edition
    • James E. Wollrab
    • Ernest M. Loebl
    • English
    Physical Chemistry, A Series of Monographs: Rotational Spectra and Molecular Structure covers the energy levels and rotational transitions. This book is divided into nine chapters that evaluate the rigid asymmetric top molecules and the nuclear spin statistics for asymmetric tops. Some of the topics covered in the book are the asymmetric rotor functions; rotational transition intensities; classes of molecules; nuclear spin statistics for linear molecules and symmetric tops; and classical appearance of centrifugal and coriolis forces. Other chapters deal with the energy levels and effects of centrifugal distortion, as well as the internuclear distance and moments of inertia. The discussion then shifts to the coriolis coupling effects on rotational constants and the perturbation treatment of vibration-rotational Hamiltonian. The last chapter is devoted to the examination of origin of the quadrupole interaction. The book can provide useful information to chemists, physicists, electrical engineers, students, and researchers.

  • Inorganic Polymeric Glasses

    • 1st Edition
    • Volume 15
    • Richard C. Ropp
    • English
    The author describes a novel method of preparing hydrolysis-stable non-silicate glasses which is based on experimental work accomplished over the past twenty years. As such, the method is the beginning of a new approach to glass-making by the use of a molecularly-polymeri... precursor. The book elucidates the technical details required to produce such molecularly-polymeri... glasses from carefully prepared inorganic molecular monomers. Essentially, only silicate-based glasses have been known to be stable, whereas non-silicate glasses could not be attributed with such properties. Such glasses have, therefore, not found widespread usage in industry. The new phosphate glasses described here exhibit stabilities superior to many of the silicate glasses. For example, the nuclear-waste glass shows no measurable loss at all in boiling water, something entirely foreign to the zinc borosilicate glasses developed for nuclear waste encapsulation in the U.S. by Battelle-Northwest. The exceptional stability of the new glasses is achieved by selecting an inorganic compound capable of being polymerized, and then causing it to polymerize in a proper manner, in the absence of chain-stoppers. To obtain glasses equal or superior in hydrolysis stability to silicate-based systems it is imperative to employ molecular polymerization in situ, starting from carefully prepared precursors of exact stoichiometric proportion. Researchers in glass and glass properties will find this volume extremely useful and those involved in organic polymers will be intrigued by the similarities and disparities of the two systems.

  • Structure of Molecules and Internal Rotation

    Physical Chemistry: A Series of Monographs
    • 1st Edition
    • San-Ichiro Mizushima
    • Ernest M. Loebl
    • English
    Structure of Molecules and Internal Rotation reviews early studies on dihalogenoethanes. This book is organized into two parts encompassing 8 chapters that evaluate the Raman effect in ethane derivatives, the energy difference between rotational isomers, and the infrared absorption of ethane derivatives. Some of the topics covered in the book are the potential barrier to internal rotation; nature of the hindering potential; entropy difference between the rotational isomers; internal rotation in butane, pentane, and hexane; and internal rotation in long chain n-paraffins. Other chapters deal with the configuration of a polypeptide chain, as well as the sum rule and the product rule for rotational isomers. The normal vibrations of the 1,2-dihalogenoethane... are presented. The last chapters are devoted to the examination of the Raman effect, dielectric constant, and electron diffraction. The book can provide useful information to chemists, physicists, students, and researchers.

  • Organometallic Syntheses

    • 1st Edition
    • Volume 3
    • R. Bruce King
    • English
    Organometallic Syntheses, Volume 3 focuses on the synthesis of compounds containing carbon-metal bonds, including ligands, compounds, chlorides, and derivatives. The selection first elaborates on bis(cyclopentadienyl... organolanthanide and organoyttrium chloride, methyl, and hydride complexes and base stabilized alkali metal halide adducts of bis (pentamethylcyclopen... lanthanide chlorides. The text then examines cyclopentadienyl metal carbonyl and nitrosyl derivatives, ferrocenylamine, cobalticinium and rhodicinium salts, and alkyl transition metal derivatives. The publication takes a look at transition metal complexes containing organophosphorus ligands, transition metal derivatives containing chalcogen ligands, and coinage metal derivatives. The text also reviews transition metal organometallic compounds, including compounds of group IA, IIA, IIB, and IVA. The selection is a vital reference for researchers interested in the synthesis of compounds containing carbon-metal bonds.

  • Graphite Fluorides

    • 1st Edition
    • Volume 8
    • N. Watanabe + 2 more
    • English
    This volume reviews the preparation, structures, physicochemical properties and applications of graphite fluorides, mainly based on the results obtained by the authors. Their interest in graphite fluorides stemmed from research on the ``anode effect'', in electrolytic production of fluorine gas in KF.2HF melt using carbon electrodes.The formation of a thin graphite fluoride film on carbon anodes made it difficult to continue the electrolysis of KF.2HF at a high current density. To elucidate this phenomenon studies on graphite fluoride were initiated. In the course of these systematic studies, the use of graphite fluoride in high-energy batteries became successful: a new graphite fluoride (C2F)n was found; and another fluorineographite intercalation compound with ionic bonding, CxF, was synthesized. During this research it was established that CxF is closely associated with the ``anode effect''.The book will be of interest to all those involved in the study and research of graphite fluorides, particularly fluorine chemists, electrochemists, and fluorine and battery companies.

  • Advances in Quantum Chemistry

    • 1st Edition
    • Volume 66
    • English
    Advances in Quantum Chemistry presents 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. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.

  • Spectroscopy of Crystals Containing Rare Earth Ions

    • 1st Edition
    • Volume 21
    • A.A. Kaplyanskii + 1 more
    • English
    ``Spectroscopy of Crystals Containing Rare Earth Ions'' contains chapters on some key problems selected from a broad range of spectroscopic studies of RE-activated solids including both crystalline and glassy materials. Progress in crystal field theory is surveyed, an area which is basic to our understanding of the energy levels. The treatment of dynamical properties includes studies of coherence phenomena in isolated ions, energy transfer between ions and co-operative phenomena associated with ion-ion and ion-lattice interactions. In addition, the role of electron spins and nuclear spins is studied by light scattering and double resonance techniques. The presence of inhomogeneous broadening of spectral lines is observed and studied in many contexts, leading to new insights into general problems of the disordered state. Considerable attention is devoted to describing new experimental techniques whose development is of prime importance for progress in the spectroscopy of RE-activated solids. Many of these rely on the development and application of tunable lasers. At the moment this is a very active field of spectroscopy with more exciting developments likely to occur in the future.

  • Stereochemistry of Organometallic and Inorganic Compounds

    • 1st Edition
    • Bozzano G Luisa
    • English
    The authors of this fourth volume in the series have reviewed the making and breaking of chemical bonds in a sophisticated manner. In particular, new pressures brought about by environmental concerns, larger demands for the medical and pharmaceutical sectors and economics of the market place are forcing us into demanding greater stereochemical control and better product yields for chemical reactions capable of producing useful products. The chapters are written by leading experts in this area and give excellent overviews of the strengths and weaknesses of the various methodologies.In Chapter 1 newer discoveries in such tried and true methods of C-C bond formation as alkylations and aldol reactions of metal enolates are reviewed. The author of Chapter 2 discusses the ability of ab-initio methods to justify the results of empirical observations in the field of transition metal derivatives of small molecules such as N2, CO2 and similar small molecules. Having established the strengths and weaknesses of the various approaches to such theoretical calculations, a more interesting approach to these methods is pursued, namely, their ability to predict, in those areas in which they are particularly strong and reliable, chemical and stereochemical events and/or results in advance of experiments, later carried out in the laboratory. Finally, Chapter 3 reviews the stereochemical results of electron transfer reactions in mononuclear copper compounds.

  • Silica Glass and Binary Silicate Glasses

    • 1st Edition
    • Volume 15A
    • English
    Physical Sciences Data, Volume 15: Handbook of Glass Data: Silica Glass and Binary Silicate Glasses, Part A presents information on the systems capable of forming glasses by cooling melts. This book provides data on the crystallization rates of glasses. Organized into six chapters, this volume begins with an overview of the melt properties for the glass-forming systems. This text then examines the notion of a component that is very significant for determining the number of components in each investigated glass. Other chapters consider the contents of several oxides of the same element but in different valent state as the reason to transfer a glass to the category of the increased number of components. This book discusses as well the analytical composition of glass. The final chapter deals with flotation method using tetrabromoethane and benzene mixture. This book is a valuable resource for glass specialists, chemists, engineers, scientists, and information science workers.

  • Molecular Design

    Chemical Structure Generation from the Properties of Pure Organic Compounds
    • 1st Edition
    • Volume 75
    • A.L. Horvath
    • English
    This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in sufficient depth to provide readers with the necessary background to understand the modeling techniques. The book will be of value to chemists in industries involved in the manufacture of organic chemicals such as solvents refrigerants, blood substitutes, etc. It also serves as a reference work for researchers, academics, consultants, and students interested in molecular design.

  • Chains, Clusters, Inclusion Compounds, Paramagnetic Labels, and Organic Rings

    • 1st Edition
    • P. Zanello
    • English
    The role of stereochemistry to elucidate reaction patterns and physico-chemical properties in topical subjects ranging from inorganic to organic chemistry are treated in the fifth and final volume of this series. Detailed accounts are given to study: chaining in polyphosphates, electron-transfers in carbonyl clusters, inclusion of organometallic molecules in cyclodextrins, stereochemistry of paramagnetic metal complexes by labeling with nitroxyl radicals, stereocontrol in organic syntheses assisted by inorganic complexes.

  • Stereochemical and Stereophysical Behaviour of Macrocycles

    • 1st Edition
    • Volume 2
    • Bozzano G Luisa
    • English
    Stereochemical and Stereophysical Behavior of Macrocycles deals with the stereochemical and stereophysical properties of macrocyclic ligands and their coordination compounds. More specifically, the stereochemistry of metallic macrocyclics is discussed, along with the relationship between the thermodynamics and stereochemistry of macrocyclics and cryptates. The stereochemical aspects of the macrocycles of second and third row transition elements are also examined. Comprised of three chapters, this volume begins with an introduction to the stereochemistry of metallic macrocyclics as well as their structure, together with the conformation of their chemical rings and the steric effects of their coordination geometry. The next chapter considers the relationship between the thermodynamics and stereochemistry of macrocyclics and cryptates, with particular reference to the macrocyclic and cryptate effect. Cation-ligand interactions and solvent effects upon complex formation are described, along with macrocyclic and macrobicyclic ligands having different donor atoms. The final chapter is devoted to the stereochemical aspects of the macrocycles of transition metal ions, with additional comments on the stereochemistry of copper and nickel in unusual oxidation states. This book will be of interest to inorganic chemists.

  • Advances in Quantum Chemistry

    • 1st Edition
    • Volume 62
    • English
    Advances in Quantum Chemistry presents 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. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area.

  • Advances in Quantum Chemistry

    • 1st Edition
    • Volume 61
    • English
    Advances in Quantum Chemistry presents 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. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area.

  • Frontiers of Molecular Spectroscopy

    • 1st Edition
    • Jaan Laane
    • English
    Much of what we know about atoms, molecules, and the nature of matter has been obtained using spectroscopy over the last one hundred years or so. In this book we have collected together twenty chapters by eminent scientists from around the world to describe their work at the cutting edge of molecular spectroscopy. These chapters describe new methodology and applications, instrumental developments, and theory which is taking spectroscopy into new frontiers. The range of topics is broad. Lasers are utilized in much of the research, but their applications range from sub-femtosecond spectroscopy to the study of viruses and also to the investigation of art and archeological artifacts. Three chapters discuss work on biological systems and three others represent laser physics. The recent advances in cavity ringdown spectroscopy (CRDS), surface enhanced Raman spectroscopy (SERS), two-dimensional correlation spectroscopy (2D-COS), and microwave techniques are all covered. Chapters on electronic excited states, molecular dynamics, symmetry applications, and neutron scattering are also included and demonstrate the wide utility of spectroscopic techniques.

  • Electronic, Atomic and Molecular Calculations

    Applying the Generator Coordinate Method
    • 1st Edition
    • Milan Trsic + 1 more
    • English
    The Generator Coordinate Method (GCM) is a mathematical tool for the understanding of stable atomic nuclei. Electronic, Atomic and Molecular Calculations is designed to assist scientists applying GCM in the analysis of the electronic structure of atoms and molecules. There have been numerous publications covering nuclear physics and electronic structure of atoms and molecules, but this book is unique in the sense that it specifically addresses the application of GCM for such purposes. Using this book, researchers will be able to understand and calculate the electronic structure in a novel manner.

  • Information Theory of Molecular Systems

    • 1st Edition
    • Roman F Nalewajski
    • English
    As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence. Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity.

  • Quantum Chemistry

    • 3rd Edition
    • John P. Lowe + 1 more
    • English
    Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises.

  • Advances in Quantum Chemistry

    A Tribute Volume in Honour of Professor Osvaldo Goscinski
    • 1st Edition
    • Volume 47
    • Erkki J. Brändas + 1 more
    • English
    Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, and chemistry. With invited reviews written by leading international researchers, as well as regular thematic issues, each volume presents new results and provides a single vehicle for following progress in this interdisciplinary area. Volume 47 is a tribute in honor of Professor Osvaldo Goscinski. The volume will look at the accomplishments of a man who has led a remarkable development within the field and developed and strengthened scientific networks in Quantum Chemistry and Chemical Physics.

  • Structure and Dynamics of Macromolecules: Absorption and Fluorescence Studies

    • 1st Edition
    • J.R. Albani
    • English
    Structure and Dynamics of Macromolecules: Absorption and Fluorescence Studies is clearly written and contains invaluable examples, coupled with illustrations that demonstrate a comprehensible analysis and presentation of the data. This book offers practical information on the fundamentals of absorption and fluorescence, showing that it is possible to interpret the same result in different ways. It is an asset to students, professors and researchers wishing to discover or use absorption and fluorescence spectroscopy, and to scientists working on the structure and dynamics of macromolecules.

  • The Spectra and Dynamics of Diatomic Molecules

    Revised and Enlarged Edition
    • 1st Edition
    • Helene Lefebvre-Brion + 1 more
    • English
    This book is written for graduate students just beginning research, for theorists curious about what experimentalists actually can and do measure, and for experimentalists bewildered by theory. It is a guide for potential users of spectroscopic data, and uses language and concepts that bridge the frequency-and time-domain spectroscopic communities. Key topics, concepts, and techniques include: the assignment of simple spectra, basic experimental techniques, definition of Born-Oppenheimer and angular momentum basis sets and the associated spectroscopic energy level patterns (Hund's cases), construction of effective Hamiltonian matrices to represent both spectra and dynamics, terms neglected in the Born-Oppenheimer approximation (situations intermediate between Hund's cases, spectroscopic perturbations), nonlinear least squares fitting, calculation and interpretation of coupling terms, semi-classical (WKB) approximation, transition intensities and interference effects, direct photofragmentation (dissociation and ionization) and indirect photofragmentation (predissociation and autoionization) processes, visualization of intramolecular dynamics, quantum beats and wavepackets, treatment of decaying quasi-eigenstates using a complex Heff model, and concluding with some examples of polyatomic molecule dynamics. Students will discover that there is a fascinating world of cause-and-effect localized dynamics concealed beyond the reduction of spectra to archival molecular constants and the exact ab initio computation of molecular properties. Professional spectroscopists, kinetics, ab initio theorists will appreciate the practical, simplified-model, and rigorous theoretical approaches discussed in this book.

  • Atomic and Molecular Photoabsorption

    Absolute Total Cross Sections
    • 1st Edition
    • Joseph Berkowitz
    • English
    Atomic and Molecular Photoabsorption, Volume 1 describes and catalogs available spectral information relevant to how common gases interact with sunlight and other sources of electromagnetic radiation such as x-rays, flames, and plasmas. Photoabsorption is light's reduction in intensity and force when it passes through a column of gas or liquid. This book also includes a large number of data tables and figures that are invaluable to researchers because they help them select exactly which wavelengths to use in their experiments. The further distinguishing aspect of this book is its synthesis across a broad spectrum of wavelengths and compilation of data for a large number of atoms and molecules.

  • Molecular Dynamics

    From Classical to Quantum Methods
    • 1st Edition
    • Volume 7
    • Perla Balbuena + 1 more
    • English
    The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

  • Pauling's Legacy

    Modern Modelling of the Chemical Bond
    • 1st Edition
    • Volume 6
    • Z.B. Maksic + 1 more
    • English
    Theory and experiment in chemistry today provide a wealth of data, but such data have no meaning unless they are correctly interpreted by sound and transparent physical models. Linus Pauling was a grandmaster in the modelling of molecular properties. Indeed, many of his models have served chemistry for decades and that has been his lasting legacy for chemists all over the world.The aim of this book is to put such simple models into the language of modern quantum chemistry, thus providing a deeper justification for many of Pauling's ideas and concepts. However, it should be stressed that many contributions to this work, written by some of the world's most prominent theoretical chemists, do not merely follow Pauling's footprints. By taking his example, they made bold leaps forward to overcome the limitations of the old models, thereby opening new scientific vistas.This book is an important contribution to the chemical literature. It is an almost obligatory textbook for postgraduate students and postdoctoral researchers in physical chemistry, chemical physics and advanced physical organic chemistry.

  • Advances in Molecular Structure Research

    • 1st Edition
    • Volume 4
    • M. Hargittai + 1 more
    • English
    This volume is the fourth in the series and offers both quality and breadth. As a whole it reflects two increasingly discernible trends in modern structural chemistry. One trend is that parallel to the ever increasing specialization of techniques, there is a strong interaction between the techniques. This interaction crosses the boundaries between various experiments, between the experiments and computations, experiments and theory, and organic and inorganic chemistry. The other trend is the ever increasing penetration of the most modern aspects of structural chemistry the rest of chemistry, making the demarkation of structural chemistry increasingly fuzzy which is the most welcome development from a structural chemist's point of view.

  • Molecular Approach to Solids

    • 1st Edition
    • Volume 23
    • A.N. Lazarev
    • J.R. Durig
    • English
    The current volume in the series Vibrational Spectra and Structure is a single topic volume on the vibrational spectra of molecules containing silicon in the solid state. Molecular Approaches to Solids has been treated by the workers in the Institute for Silicate Chemistry of the Russian Academy of Science in St. Petersburg for the past two decades. In the last 15 years, a number of publications have originated from the laboratory where quantum mechanical computations for suitably selected molecules have been utilized to explain the origins of some structure bonding interrelationships and silicates and to evaluate their force constants.Since most of the developments in this area have been published in the Russian literature they remain relatively inaccessible to the Western scientists. This volume is a compilation of many of these publications and summarizes the essential conclusions of these studies.Unfortunatel... Professor Lazarev passed away after he had submitted the volume for publication.

  • Methods for Structure Elucidation by High-Resolution NMR

    Applications to Organic Molecules of Moderate Molecular Weight
    • 1st Edition
    • Volume 8
    • G. Batta + 2 more
    • English
    Nuclear Magnetic Resonance Spectroscopy (NMR) is now widely regarded as having evolved into a subscience. The field has become immensely diverse, ranging from medical use through solid state NMR to liquid state applications, with countless books and scientific journals devoted to these topics. Theoretical as well as experimental advance continues to be rapid, and has in fact accelerated by many novel innovations. This multi-authored book focuses on the latest developments in the rapidly evolving field of high resolution NMR, specifically with a view to applications on the structure elucidation of organic molecules of moderate molecular weight. Conceptually it differs from basic educational texts, hard-core scientific papers and regular review articles in that each chapter may be regarded as the authors' personal account of their special insights and results that crystallised after several years of research into a given topic. The book revolves around several themes and offers a handful of scientific "gems" of various colors, reflecting the great diversity of NMR. It contains 16 loosely connected chapters written by some of today's most accomplished NMR scientists in the world. Each chapter is a unique synthesis of the authors' previous research results in the given field, and thus projects special insights. Much emphasis has been given to the latest developments in NMR, in particular to selective pulses and pulsed field gradients. As a part of the series "Analytical Spectroscopy Library", with subsequent editions coming along this book should provide a platform for future research accounts of similar flavor. The material is presented in a mostly non-mathematical fashion, and is intended mainly for chemists, application NMR scientists and students with already some background in NMR. Some of the chapters slightly overlap in the discussed topics, which is particularly exciting in terms of gaining insight into the same area from different angles.

  • Advances in Quantum Chemistry

    Recent Advances in Computational Quantum Chemistry
    • 1st Edition
    • Volume 28
    • Per-Olov Lowdin
    • English
    Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a 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, this quality serial provides a single vehicle for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.

  • Advances in Molecular Similarity

    • 1st Edition
    • Volume 1
    • R. Carbo-Dorca + 1 more
    • English
    The aim of this text is to provide reviews and monographs on topics involving molecular similarity, ranging from the fundamental physical properties underlying molecular behaviour to applications in industrially important fields such as pharmaceutical drug design and molecular engineering. The editors hope that this series will encourage new ideas and approaches, help to systematize the rapidly accumulating new chemical information, and make chemistry better understood and better applied.

  • Vibrational Intensities

    • 1st Edition
    • Volume 22
    • B.S. Galabov + 1 more
    • English
    The current volume is a single topic volume on the vibrational intensities in the infrared and Raman spectra. Vibrational intensities in infrared and Raman spectra are important physical quantities that are directly related to the distribution and fluctuations of electric charges in the molecule. These spectral parameters can be experimentally determined with good accuracy for many molecules. Additionally, infrared and Raman intensities are presently estimated theoretically by advanced analytical derivative ab initio molecular orbital methods. These fundamental molecular quantities are being used in structural, and other studies, on a limited basis.Features of this book- Presents in a systematic way, the theoretical approaches that are used in analyzing and predicting vibrational intensities- The formalisms developed are illustrated with detailed numerical examples- Most of the theoretical models described were obtained and then applied to chosen molecules- A consistent notation is used in presenting the different theoretical approaches, thus eliminating another barrier in understanding some methods, especially those developed by the Russian spectroscopic school.

  • Recent Developments and Applications of Modern Density Functional Theory

    • 1st Edition
    • Volume 4
    • Jorge M. Seminario
    • English
    The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.

  • Advances in Molecular Structure Research

    • 1st Edition
    • Volume 2
    • English

  • Optical Spectra and Lattice Dynamics of Molecular Crystals

    • 1st Edition
    • Volume 21
    • G.N. Zhizhin + 1 more
    • English
    The current volume is a single topic volume on the optical spectra and lattice dynamics of molecular crystals. The book is divided into two parts. Part I covers both the theoretical and experimental investigations of organic crystals. Part II deals with the investigation of the structure, phase transitions and reorientational motion of molecules in organic crystals.In addition appendices are given which provide the parameters for the calculation of the lattice dynamics of molecular crystals, procedures for the calculation of frequency eigenvectors of utilizing computers, and the frequencies and eigenvectors of lattice modes for several organic crystals. Quite a large amount of Russian literature is cited, some of which has previously not been available to scientists in the West.

  • Preparation of Catalysts VI

    Scientific Bases for the Preparation of Heterogeneous Catalysts
    • 1st Edition
    • Volume 91
    • G. Poncelet + 4 more
    • English
    The organizers of this Sixth Symposium maintained their initial objectives, namely to gather experts from both industries and universities to discuss the scientific problems involved in the preparation of heterogeneous catalysts, and to encourage as much as possible the presentation of research work on catalysts of real industrial significance. Another highlight of these symposia is to reserve a substantial part of the program to new developments in catalyst preparation, new preparation methods and new catalytic systems. The fact that chemical reactions which were hardly conceivable some years ago have become possible today through the development of appropriate catalytic systems proves that catalysis is in constant progress.The papers in this volume deal with preparation of new catalysts and supports, catalyst preparation via sol-gel methods, supported catalysts and synthesis of nanometer size catalysts.

  • Chemistry of the Platinum Group Metals

    Recent Developments
    • 1st Edition
    • Volume 11
    • F.R. Hartley
    • English
    The chemistry of platinum group metals is a rapidly expanding commercially important field. It is dominated by the catalytic properties of the metals. They are useful in petrochemical and general chemical plants and are becoming increasingly important as autocatalysts for pollution control. The book covers recent developments in the chemistry of the six platinum group metals, namely, platinum, palladium, rhodium, iridium, ruthenium and osmium. The material falls into three broad areas. Firstly, the occurrence, extraction and use of the metals, especially in catalysis, electrochemistry, energy and electronics. Secondly, organometallic and homogeneous catalytic chemistry and last but not least coordination chemistry including biochemistry and cancer therapy. The work is aimed at scientists in universities and in industry using any of the six platinum group metals in research. It will be useful for those studying the compounds of the metals themselves, and those considering to use either the metals or their complexes and catalysts in their experimental work.

  • New Trends in CO Activation

    • 1st Edition
    • Volume 64
    • L. Guczi
    • English
    The aim of this volume is to provide scientists with a comprehensive summary of new research areas in the activation of carbon monoxide, as one of the most reactive molecules, and in its applications. In order to understand the variety of the reactivity of CO, a quantum-chemical approach helps the reader to understand the binding state of CO to the solid surface (Chapter 1). The structure of the adsorbed CO can be better understood by examining its reactivity towards single crystals in the absence and in the presence of promoters (Chapter 2). The first approach in the reactivity study is that of studying catalytic activity of single crystals and structure sensitivity which are summarized in Chapter 3. One of the most prominent effects in the CO activation process is ascribed to the presence of additives, promoters which, in a real catalyst system, are far more complicated than on single crystal surfaces (Chapter 4). The original Fischer-Tropsch process applied fused iron or cobalt catalysts which were suitable for producing mainly straight chain hydrocarbons. The two most important processes involving CO activation, the new FT process and alcohol formation are discussed in Chapters 5 and 7. An important type of catalyst, the bimetallic catalysts, is discussed in Chapter 6. The role of hydrogen as one of the most frequently used partners in CO activation is discussed in Chapter 8. The field of production of specialty chemicals is an excellent example of the homogeneous catalytic activation of CO (Chapter 9). In Chapter 10 an overview is given of the industrial applications of CO chemistry and these are illustrated by working processes. The final chapter gives the reader some hints about future progress in the field.

  • Physics of Solid Surfaces 1987

    • 1st Edition
    • Volume 40
    • J. Koukal
    • English
    The Fourth Symposium on Surface Physics was held to summarize important new developments in theoretical and experimental studies of solid surfaces. In recent years, the physical and chemical properties of surfaces and interfaces have been extensively investigated. This meeting was mainly devoted to the crystallographic and electron structure aspects of surface physics, and to a detailed understanding of the electronic, structural and magnetic properties of clean surfaces, and adsorbed aggregates on surfaces and interfaces. New and newly-refined techniques were presented and discussed.This proceedings volume comprises three main parts: the first contains the invited lectures indicating the main topics of the meeting; the second and third parts summarize the oral papers and posters in a more condensed form.

  • Synthesis of High-Silica Aluminosilicate Zeolites

    • 1st Edition
    • Volume 33
    • J.A. Martens + 1 more
    • English
    This book provides an overview of all new high-silica zeolites which have been discovered between 1975 and 1985. The first part presents some 25 proven recipes for the preparation of high-silica zeolites and describes the characteristics of the materials obtained. This will allow bench-scale production of these materials for scientific research. In the second part, high-silica zeolites with solved structure type are discussed. This part classifies many proprietary materials according to known structure types, and describes the rules and parameters which govern the formation of these materials. In the third part, the formation and characteristics of high-silica zeolites with unknown structure type are discussed. The book contains a wealth of information for all those scientists who incorporate the use of high-silica zeolites in their work.