Quantum and theoretical chemistry Books

Book SynopsisThe latest volume in this series for organic chemists in industry presents critical discussions of widely used organic reactions or particular phases of a reaction. The material is treated from a preparative viewpoint, with emphasis on limitations, interfering influences, effects of structure and the selection of experimental techniques.Table of Contents1. Olefin Ring-Closing Metathesis Larry Yet 1 Abbreviations 92 Chart 1. Catalysts Used in Tables 95 Chart 2. Ligands Used in Tables 107 Table 1. Synthesis of Carbocycles 108 Table 2A. Synthesis of Cyclic Amides 374 Table 2B. Synthesis of Cyclic Ethers 569 Table 2C. Synthesis of Phosphorous-Containing Heterocycles 764 Table 2D. Synthesis of Silicon-Containing Heterocycles 788 Table 2E. Synthesis of Sulfur-Containing Heterocycles 818 Table 2F. Synthesis of Sulfonamide-Containing Heterocycles 828 Table 2G. Synthesis of Boron-Containing Derivatives 837 Table 2H. Synthesis of Unsaturated Lactams 838 Table 2I. Synthesis of Cyclic Peptides 916 Table 2J. Synthesis of Unsaturated Lactones 953 Table 2K. Synthesis of Heterocycles Containing Multiple Heteroatoms 1118 Table 3. Synthesis of Supramolecular Compounds 1180 Table 4. Tandem Metathesis Reactions 1204 References 1248 Cumulative Chapter Titles by Volume 1305 Author Index, Volumes 1–89 1321 Chapter and Topic Index, Volumes 1–89 1327

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Book SynopsisThe latest volume in this series for organic chemists in industry presents critical discussions of widely used organic reactions or particular phases of a reaction. The material is treated from a preparative viewpoint, with emphasis on limitations, interfering influences, effects of structure and the selection of experimental techniques. The work includes tables that contain all possible examples of the reaction under consideration. Detailed procedures illustrate the significant modifications of each method.Table of Contents1. The Catalytic, Enantioselective Michael ReactionEfraím Reyes, Uxue Uria, Jose L. Vicario, and Luisa Carrillo 1 Cumulative Chapter Titles by Volume 899 Author Index, Volumes 1–90 915 Chapter and Topic Index, Volumes 1–90 921

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Book SynopsisThe metal-catalyzed amination of aryl and alkenyl electrophiles has developed into a widely used methodology for the synthesis of natural products, active pharmaceutical ingredients, agricultural chemicals, and materials for molecular electronics. Copper catalysts promote the coupling of a wide range of nitrogen nucleophiles, including amines, amides, and heteroaromatic nitrogen compounds with aryl and alkenyl halides. The reactivity profile of copper catalysts is complementary to that of palladium catalysts in many cases. Copper catalysts are highly effective with less nucleophilic nitrogen nucleophiles, such as amides and azoles, whereas palladium catalysts are more effective with more nucleophilic amine nucleophiles. Copper is an attractive alternative to palladium due to its significantly lower cost. In addition, high activity palladium catalysts require expensive and often air-sensitive ligands, whereas the modern copper systems use relatively stable and inexpensive diamine orTable of ContentsForeword vii Preface ix Copper-Catalyzed Amination of Aryl and Alkenyl Electrophiles 1Kevin H. Shaughnessy, Engelbert Ciganek, and Rebecca B. DeVasher Index 675

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Book SynopsisWith contributions by numerous expertsTrade ReviewThird Edition J.H. Conway and N.J.A. Sloane Sphere Packings, Lattices and Groups "This is the third edition of this reference work in the literature on sphere packings and related subjects. In addition to the content of the preceding editions, the present edition provides in its preface a detailed survey on recent developments in the field, and an exhaustive supplementary bibliography for 1988-1998. A few chapters in the main text have also been revised."—MATHEMATICAL REVIEWSTable of Contents1 Sphere Packings and Kissing Numbers.- 2 Coverings, Lattices and Quantizers.- 3 Codes, Designs and Groups.- 4 Certain Important Lattices and Their Properties.- 5 Sphere Packing and Error-Correcting Codes.- 6 Laminated Lattices.- 7 Further Connections Between Codes and Lattices.- 8 Algebraic Constructions for Lattices.- 9 Bounds for Codes and Sphere Packings.- 10 Three Lectures on Exceptional Groups.- 11 The Golay Codes and the Mathieu Groups.- 12 A Characterization of the Leech Lattice.- 13 Bounds on Kissing Numbers.- 14 Uniqueness of Certain Spherical Codes.- 15 On the Classification of Integral Quadratic Forms.- 16 Enumeration of Unimodular Lattices.- 17 The 24-Dimensional Odd Unimodular Lattices.- 18 Even Unimodular 24-Dimensional Lattices.- 19 Enumeration of Extremal Self-Dual Lattices.- 20 Finding the Closest Lattice Point.- 21 Voronoi Cells of Lattices and Quantization Errors.- 22 A Bound for the Covering Radius of the Leech Lattice.- 23 The Covering Radius of the Leech Lattice.- 24 Twenty-Three Constructions for the Leech Lattice.- 25 The Cellular Structure of the Leech Lattice.- 26 Lorentzian Forms for the Leech Lattice.- 27 The Automorphism Group of the 26-Dimensional Even Unimodular Lorentzian Lattice.- 28 Leech Roots and Vinberg Groups.- 29 The Monster Group and its 196884-Dimensional Space.- 30 A Monster Lie Algebra?.- Supplementary Bibliography.

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Book SynopsisThis volume introduces readers to some of the latest research applications of physical chemistry. The compilation of this volume was motived by the tremendous increase of useful research work in the field of physical chemistry and related subjects in recent years, and the need for communication between physical chemists, physicists, and biophysicists. This volume reflects the huge breadth and diversity in research and the applications in physical chemistry and physical chemistry techniques, providing case studies that are tailored to particular research interests. It examines the industrial processes for emerging materials, determines practical use under a wide range of conditions, and establishes what is needed to produce a new generation of materials.Table of ContentsPreface; Pain Face, Science and Ethics, Hot, Spicy, Fresh, Aspirin, Opioids and Laws; Antitumour, Pancracine, Patchouli, Antifungal and Caryophyllene; Review: Possible Fields of Metal Carbon Mesoscopic Composites Application; Antibiotic Sensitivity of Staphylococcus aureus from Prosopis juliflora, Cassia occidentalis and Tephrosia purpurea; Effect of Liquid Formulation of Azotobacter vinelandii on germination of Vigna radiate (Mung Beans); Microwave in Pharmaceutical Processes; Index.

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Book SynopsisThe calculation of traditional fluorine-containing (F2, OF2, N2F4, ClO3F, ClF5, ClF3) and oxygen-containing (OF2, O2, H2O2, N2O4, HNO3, ClO3F) oxidisers of differential fuels has been performed by the different classical semi-empirical quantum-chemical methods (CNDO, CNDO/2, MNDO, AM1, PM3) and ?B-INITIO in the many principal basis-sets optimising the all geometric parameters. It is shown, the high correlative dependencies between the burn parameters of the differential fuels (H2, N2H4, H2N2(CH3)2, CH2, AlH3, B5H9, BeH2) and calculated values of quantum-chemical parameters of the fluorine-containing (oxygencontaining) oxidisers exist in the form of Ip is specific impulse of pressure, P1 is specific traction in atmosphere, Pi is specific traction in vacuum, depending on Qfmin is minimum electronic charge on fluorine atom (Qfmin is the minimum electronic charge on oxygen atom). The authors performed comparative analysis of results of the quantum-chemical semi-empirical and ab-initio calculations for different fuels. The simple interpretation and illustration of the physical nature of these correlative dependencies are offered. The authors established the technique of theoretical estimation of the burn parameters of oxidisers of the differential fuels, that may be used to look for new more efficient non-pollution oxidisers.

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Book SynopsisQuantum chemistry is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behaviour of atoms and molecules as pertaining to their reactivity is one of the applications of quantum chemistry. Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry. This book presents leading research in the field.

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Book SynopsisThis book presents new and important research from around the world in quantum chemistry which is a branch of theoretical chemistry. Quantum chemistry applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behaviour of atoms and molecules as pertaining to their reactivity is one of the applications of quantum chemistry. Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry.

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Book SynopsisThis new volume is devoted to molecular chemistry and its applications to the fields of biology. It looks at the integration of molecular chemistry with biomolecular engineering, with the goal of creating new biological or physical properties to address scientific or societal challenges. It takes a both multidisciplinary and interdisciplinary perspective on the interface between molecular biology, biophysical chemistry, and chemical engineering. Molecular Chemistry and Biomolecular Engineering: Integrating Theory and Research with Practice provides effective support for the development of the laboratory and data analysis skills that researchers will draw on time and again for the practical aspects and also gives a solid grounding in the broader transferable skills.Table of Contents1. Some Remarks about Matrix and Convolution Kinetics 2. Analysis of Chemical and Biological Kinetic Reactor Systems to Remove Hexavalent Chromium via Sulfate-Reducing Process: A Modeling and Control Approach 3. Fluorescence Excitation and Emission: Comparison with Absorption 4. Ethnobotanical Studies of Medicinal Plants: Underutilized Wild Edible Plants, Food, and Medicine 5. Chemical Components from Artemisia austro-yunnanensis: Anti-Inflammatory Effects and Lactones 6. Spectroscopic and Lattice Properties of Lanthanide Complex Oxides 7. World of Biological Activities and Safety of Citrus Spp. Essential Oils 8. Health in Solitude and Thrill of Fragility: Living Agreement 9. Cancer and Hypotheses on Cancer 10. Pain and Pleasure 11. Lipidic Nanoparticles: A Platform for Advancement in Drug Delivery System 12. Manhattan Project, Atoms for Peace, Nuclear Weapons, and Accidents

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Book SynopsisThis book describes atomic orbitals at a level suitable for undergraduates in chemistry. The mathematical treatment is brought to life by many illustrations rendered from mathematical functions (no artists' impressions), including three-dimensional plots of angular functions, showing orbital phase, and contour plots of the wavefunctions that result from orbital hybridisation.Orbitals extends the key fundamental quantum properties to many-electron atoms, linear combinations of atomic orbitals, simple molecules, delocalised systems and atomic spectroscopy. By focusing on simple model systems, use of analogies and avoiding group theory the results are obtained from initial postulates without the need for sophisticated mathematics.Table of ContentsFundamentals; Orbitals in the Hydrogen Atom; Wave Functions in Multi-Electron Atoms; Orbitals in Molecules; Electronic Transitions and Selection Rules; Russell-Saunders Terms and Atomic Spectroscopy; Paramagnetism; Solutions to Exercises.

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Book SynopsisThis book addresses the move towards quantum communications, in light of the recent technological developments on photonic crystals and their potential applications in systems. The authors present the state of the art on extensive quantum communications, the first part of the book being dedicated to the relevant theory; quantum gates such as Deutsch gates, Toffoli gates and Dedekind gates are reviewed with regards to their feasibility as electronic circuits and their implementation in systems, and a comparison is performed in parallel with conventional circuits such as FPGAs and DSPs. The specifics of quantum communication are also revealed through the entanglement and Bell states, and mathematical and physical aspects of quantum optical fibers and photonic crystals are considered in order to optimize the quantum transmissions. These concepts are linked with relevant, practical examples in the second part of the book, which presents six integrated applications for quantum communications.Table of ContentsForeword xi Preface xiii Introduction xv List of Acronyms xix Part 1 Theory 1 Chapter 1 Non-linear Signal Processing 3 Chapter 2 Non-Gaussian Processes 15 Chapter 3 Sparse Signals and Compressed Sensing 23 Chapter 4 The Fourier Transform 29 Chapter 5 The Contribution of Arithmetic to Signal Processing 35 Chapter 6 Riemannian Geometry and Signal Processing 41 Part 2 Applications 49 Chapter 7 MIMO Systems 51 Chapter 8 Minimizing Interferences in DS-CDMA Systems 71 Chapter 9 STAP Radar 99 Chapter 10 Tracking Radar (Using the Dempster-Shafer Theory) 121 Chapter 11 InSAR Radar 139 Chapter 12 Telecommunications Networks 153 Conclusion 173 Bibliography 177 Index 197

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Book SynopsisDiscrete Element Methods (DEM) is a numerical technique for analysing the mechanics and physics of particulate systems. Originated in the late seventies for analysing geotechnical problems, it has seen significant development and is now employed extensively across disciplines. Produced in celebration of the 70th Birthday of Colin Thornton, this book contains a selection of papers concerning advances in discrete element modelling which were presented at the International Symposium on Discrete Element Modelling of Particulate Media held at Birmingham, UK on 28-30th March, 2012. The book showcases the wide application of discrete element modelling in gas-solid fluidisation, particulate flows, liquid-solid systems and quasi-static behaviour. It also reports the recent advancement in coupled DEM with computational fluid dynamics, Lattice Boltzmann Methods for multiphase systems and the novel application of DEM in contact electrification and fracture of granular systems. Aimed at research communities dealing with this technique in the powder handling and formulation industries, this will be a welcomed addition to the literature in this area.Table of ContentsTwo-Phase Systems; Cohesive Systems; Granular Flows; Quasi-Static Deformation; Subject Index

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Book SynopsisThis textbook facilitates students’ ability to apply fundamental principles and concepts in classical thermodynamics to solve challenging problems relevant to industry and everyday life. It also introduces the reader to the fundamentals of statistical mechanics, including understanding how the microscopic properties of atoms and molecules, and their associated intermolecular interactions, can be accounted for to calculate various average properties of macroscopic systems. The author emphasizes application of the fundamental principles outlined above to the calculation of a variety of thermodynamic properties, to the estimation of conversion efficiencies for work production by heat interactions, and to the solution of practical thermodynamic problems related to the behavior of non-ideal pure fluids and fluid mixtures, including phase equilibria and chemical reaction equilibria. The book contains detailed solutions to many challenging sample problems in classical thermodynamics and statistical mechanics that will help the reader crystallize the material taught. Class-tested and perfected over 30 years of use by nine-time Best Teaching Award recipient Professor Daniel Blankschtein of the Department of Chemical Engineering at MIT, the book is ideal for students of Chemical and Mechanical Engineering, Chemistry, and Materials Science, who will benefit greatly from in-depth discussions and pedagogical explanations of key concepts. Distills critical concepts, methods, and applications from leading full-length textbooks, along with the author’s own deep understanding of the material taught, into a concise yet rigorous graduate and advanced undergraduate text; Enriches the standard curriculum with succinct, problem-based learning strategies derived from the content of 50 lectures given over the years in the Department of Chemical Engineering at MIT; Reinforces concepts covered with detailed solutions to illuminating and challenging homework problems. Table of ContentsLecture 1:Book Overview.- Lecture 2:Basic Concepts and Definitions.- Lecture 3:First Law - Closed Systems: Derivation.- Lecture 4:First Law - Closed Systems: Derivation, Solution to Sample Problem 1.- Lecture 5:First Law - Closed Systems: Solution to Sample Problem 1, Continued.- Lecture 6:First Law - Open Systems: Derivation, Solution to Sample Problem 2.- Lecture 7:Second-Law Concepts.- Lecture 8:Heat Engine, Carnot Efficiency.- Lecture 9:Entropy, Reversibility.- Lecture 10:The Second Law of Thermodynamics, Maximum Work.- Lecture 11:The Combined First and Second Laws of Thermodynamics, Availability.- Lecture 12:Flow Work, Solution to Sample Problem 3.- Lecture 13:Fundamental Equations.- Lecture 14:Manipulation of Partial Derivatives.- Lecture 15:Gibbs Free Energy Formulation.- Lecture 16:Evaluation of Thermodynamic Data.- Lecture 17:Equation of State (EOS), Binodal, Spinodal, Critical Point.- Lecture 18:Principle of Corresponding States.- Lecture 19:Departure Functions.- Lecture 20:Review for Part I.-  .- Lecture 21:Extensive and Intensive Mixture Properties, Partial Molar Properties.- Lecture 22:Generalized Gibbs-Duhem Relations for Mixtures, Calculation of Partial Molar Properties.- Lecture 23:Mixture EOS, Mixture Departure Functions, Ideal-Gas Mixtures, Ideal Solutions.- Lecture 24:Mixing Functions, Excess Functions.- Lecture 25:Fugacity, Fugacity Coefficient.- Lecture 26:Activity, Activity Coefficient.- Lecture 27:Criteria of Phase Equilibria, Gibbs Phase Rule.- Lecture 28:Applications of the Gibbs Phase Rule, Azeotrope.- Lecture 29:Differential Approach to Phase Equilibria, Pressure-Temperature-Composition Relations, Clausius-Clapeyron Equation.- Lecture 30:Integral Approach to Phase Equilibria, Composition Models.- Lecture 31:Chemical Equilibria: Stoichiometric Formulation.- Lecture 32:Equilibrium Constants for Gas-Phase and Condensed-Phase Reactions.- Lecture 33:Response of Chemical Reactions to Temperature, Le Chatelier’s Principle.- Lecture 34:Response of Chemical Reactions to Pressure, Applications.- Lecture 35:Gibbs Phase Rule for Chemically- Reacting Systems, Applications.- Lecture 36:Effect of Chemical Equilibrium on Thermodynamic Properties.- Lecture 37:Review for Part II.- Lecture 38:Quantum Statistical Mechanics, Canonical Ensemble, Probability and the Boltzmann Factor, Canonical Partition Function.- Lecture 39:Calculation of Thermodynamic Properties from the Canonical Partition Function, Treatment of Distinguishable and Indistinguishable Molecules.- Lecture 40:Translational, Vibrational, Rotational, and Electronic Partition Functions of Ideal Gases.- Lecture 41:Calculation of Thermodynamic Properties of Ideal Gases from the Partition Functions.- Lecture 42:Microcanonical Ensemble, Statistical Mechanical Definition and Interpretation of Entropy and Work.- Lecture 43:Statistical Mechanical Interpretation of the First, Second, and Third Laws of Thermodynamics.- .- Lecture 44:Grand Canonical Ensemble, Statistical Fluctuations.- Lecture 45:Classical Statistical Mechanics.- Lecture 46:Configurational Integral, Statistical Mechanical Derivation of the Virial Equation of State.- Lecture 47:Virial Coefficients in the Classical Limit, Statistical Mechanical Derivation of the van der Waals Equation of State.- Lecture 48:Statistical Mechanical Treatment of Chemical Equilibrium.- Lecture 49:Statistical Mechanical Treatment of Binary Mixtures.- Lecture 50:Review for Part III and Book Overview.

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Book SynopsisThis book is a marked departure from typical introductory geochemistry books available: It provides a simple, straightforward, applied, and down-to-earth no-nonsense introduction to geochemistry. It is for the undergraduate students who are introduced to the subject for the first time, but also for practicing geologists who do not need the heavy-duty theory, but some clear, simple, and useful practical tips and pointers.This book, written from the point of view of a practicing geologist, introduces the fundamental and most relevant principles of geochemistry, explaining them whenever possible in plain terms. Crucially, this textbook covers – in a single volume! – practical and useful topics that other introductory geochemistry books ignore, such as sampling and sample treatment, analytical geochemistry, data treatment and geostatistics, classification and discrimination diagrams, geochemical exploration, and environmental geochemistry. The main strengths of this book are the breadth of useful and practical topics, the straightforward and approachable way in which it is written, the numerous real-world and specific geological examples, and the exercises and review questions (using real-world data and providing on-line answers). It is therefore easily understood by the beginner geochemist or any geologist who desires to use geochemistry in their daily work.Table of Contents1. The elements.- Nucleosynthesis.- Characteristics.- Isotopes.- Behaviour.- Substitutions.- 2. Analytical techniques.- Whole rock.- Microbeam.- Isotopes.- Data treatment and statistics.- 3. Applications.- Chemical composition of the Earth.- Lithogeochemistry and rock classification.- Geodynamic setting.- Alterations and metamorphism.- Mineral exploration.

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Book SynopsisThis textbook provides a simple approach to understand the various complex aspects of stereochemistry. It deals with basic static stereochemistry and gives an overview of the different isomeric forms and nomenclatures. With simple writing style and many examples, this book covers the topics such as stereochemistry of hydrocarbons, alkenes, cycloalkenes, optically active compounds, trivalent carbon, fused, bridged and caged rings and related compounds. This textbook also covers the additional topics such as optical rotatory dispersion and circular dichroism, steroechemistry of elimination reactions, substitution reactions, rearrangement reactions and pericyclic reactions. The book includes pedagogical features like end-of-chapter problems and key concepts to help students in self-learning. The textbook is extremely useful for the senior undergraduate and postgraduate students pursuing course in chemistry, especially organic chemistry. Besides, this book will also be a useful reference book for professionals working in various chemical industries, biotechnology, bioscience and pharmacy.Table of Contents1. Introduction 2.- Stereochemistry of Organic Compounds Containing Carbon- Carbon Single Bonds (Hydrocarbons) 3.- Stereochemistry of Organic Alicyclic Compounds Containing Carbon-Carbon Double Bonds (Alkenes and Cycloalkenes) 4.- Stereochemistry of Organic Compounds containing Asymmetric Carbon 5.- Symmetry Elements 6.- Stereochemistry of Optically Active Compounds having no Asymmetric Carbon Atoms 7.- Stereochemistry of Trivalent Carbon 8.- Stereochemistry of Fused, Bridged and Caged Rings and Related Compounds 9.- Optical Rotatory Dispersion and Circular Dichroism 10.- Stereochemistry of Addition Reactions 11.- Stereochemistry of Elimination Reactions 12.- Stereochemistry of Substitution Reactions 13.- Stereochemistry of Rearrangement Reactions 14.- Stereochemistry of Pericyclic Reactions 15.- Stereochemistry of Some Compound Containing Heteroatoms 16.- Stereochemistry of Some Heterocyclic Compounds 17.- Stereochemistry of Some Biomolecules 18.- Stereoselective Synthesis 19.- Enantioselective– Stereoselective Organic Reactions.

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Book SynopsisThis textbook is intended for undergraduate and graduate students pursuing courses in chemistry and allied fields. It includes fundamental concepts, equations involved in organic reactions, chemical bonds (ionic and covalent bonds), hybridization, representation of a chemical reaction and mechanism of organic reactions. The book also discusses the displacement of bonding electrons involving inductive effect, electromeric effect, mesomeric effect, hyperconjugative effect and resonance. A number of organic reactions involving formation of intermediates such as carbocations, carbanions, free radicals, carbenes, nitrenes and benzynes have also been included. It also discusses different types of reagents involved in a chemical reactions along with types of additional reactions and its detailed mechanism. The book also includes the use of pedagogical elements such as multiple choice questions and end of chapter exercises to aid self-learning among studentsTable of ContentsOrganic Reactions and Their Mechanisms.

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Book SynopsisThis textbook is intended for undergraduate and postgraduate students in organic chemistry. It describes the synthesis and properties of cycloalkanes compounds such as cyclopropane, cyclobutane, cyclopentane, cyclohexane, cycloheptane and cycloheptatriene. It further covers the chemistry of ring compounds. The book also covers the reaction mechanisms of non-benzenoid aromatic compounds including annulenes, metallocenes and azulenes. It further contains discussions on tropone, tropolones, fluxional molecules, catenanes and rotaxanes. End-of-chapter exercises such as multiple-choice questions and short answer-questions help students in self-learning. This textbook is useful for undergraduate and postgraduate students in organic chemistry.Table of ContentsIntroduction.- Nomenclature of Cycloalkanes.- Synthesis of Cycloalkanes.- Properties of Cycloalkanes.- Chemistry of Small Rings.- Chemistry of Common Ring Compounds.- Chemistry of Medium Sized and Larger Rings.- Conformations of Cycloalkanes.- Cycloalkanes Containing an Heteroatom (Heterocyclic Compounds).- Non-Benzenoid Aromatics.- Bridged Rings.- The Cage Molecules.- Tropones and Tropolones.- Fluxional Molecules.- Catenanes, Rotaxanes and Knots.

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Book SynopsisThis molecular dynamics textbook takes the reader from classical mechanics to quantum mechanics and vice versa, and from few-body systems to many-body systems. It is self-contained, comprehensive, and builds the theory of molecular dynamics from basic principles to applications, allowing the subject to be appreciated by readers from physics, chemistry, and biology backgrounds while maintaining mathematical rigor. The book is enhanced with illustrations, problems and solutions, and suggested reading, making it ideal for undergraduate and graduate courses or self-study. With coverage of recent developments, the book is essential reading for students who explore and characterize phenomena at the atomic level. It is a useful reference for researchers in physics and chemistry, and can act as an entry point for researchers in nanoscience, materials engineering, genetics, and related fields who are seeking a deeper understanding of nature.Table of ContentsI BASICS OFCLASSICAL MECHANICS1 Principles of classical dynamics1.1 Newtonian dynamics1.2 Space and time1.3 Mass1.4 Energy1.5 Electric charge1.6 Reference system of coordinates1.7 Newtonian time1.8 Linear motion1.9 Angular motion1.10 Descriptions between inertialreference frames2 Foundations of Newtonian dynamics2.1 First Newton’s law2.2 Second Newton’s law2.3 Third Newton’s law2.4 Reduced mass of a two-particlesystem2.5 Time reversibility2.6 Angular momentum and torque2.7 Impulse, work and power2.8 Kinetic and potential energies2.9 Energy conservation3 Many-particle systems3.1 Reference frame of amany-particle system3.2 Angular momentum and torque of amany-particle system3.3 Mechanical energies of a many-particlesystem3.4 Transformation of the energycomponents3.5 Energy balance equation3.6 Statistical and time averages ofphysical observables3.7 Ergodic hypothesis3.8 Breaking the ergodic hypothesis3.9 Velocity distribution function3.10 Temperature of a system ofparticles3.11 Temperature scaling as athermostat3.12 Temperature fluctuations3.13 Pressure and volume3.14 The virial and the equation ofstate4 Mechanical descriptors4.1 Caloric curve4.2 Interatomic distancefluctuations4.3 Root mean square deviation ofpositions4.4 Orientational order parameter4.5 Pair correlation distributionfunction4.6 Correlation functions4.7 Properties of correlationfunctions4.8 Vibrational spectra fromautocorrelation functions5 Rigid body5.1 Angular momentum of a rotatingsystem of particles5.2 External torques acting on arotating body5.3 Total energy of a rotating rigidbody6 Analytical Mechanics6.1 Action function6.2 Principle of stationary action6.3 Classifying molecular systems6.4 Lagrange’s equations of motion6.5 Newtonian equations of motionfrom Lagrange theory6.6 Non-uniqueness of the Lagrangian6.7 Invariance of the Lagrangeequations of motion6.8 Motion with constraints6.9 Hamilton’s function6.10 Preservation of the Hamiltonianin time6.11 Conserved observables andsymmetries6.12 Space homogeneity6.13 Space isotropy6.14 Uniform passage of time6.15 Hamilton’s equations of motion6.16 Invariance under canonicaltransformations6.17 Time reversibility inHamiltonian theory6.18 Hamilton-Jacobi theory6.19 Illustrating with the harmonicoscillator6.20 Contact between quantum andclassical mechanics6.21 Poisson’s brackets6.22 Classical time propagatorII BASICS OF QUANTUM MECHANICS7 Wave-particle duality of matter7.1 Young’s experiment7.2 Interference of waves7.3 Photo-electron experiment7.4 Compton’s experiment7.5 Davisson-Germer’s experiment7.6 De Broglie’s hypothesis7.7 Bohr’s complementary principle8 Quantization of the energy8.1 Planck’s energy equation8.2 Blackbody radiation experiment8.3 Rayleigh-Jeans law8.4 Wien’s displacement law8.5 Ultraviolet catastrophe8.6 Planck’s law8.7 Franck-Hertz experiment8.8 Heisenberg’s uncertaintyprinciple8.9 Appendix: Planck’s radiationintensity law9 Quantization of the angularmomentum9.1 Orbital angular momentum andspin9.2 Characterizing a particle withspin9.3 Stern-Gerlach experiment9.4 Wave-particle duality and spinof a particle9.5 Fermions and bosons9.6 Pauli’s exclusion principle andHund’s rule9.7 Appendix: magnetic moment9.7.1 Electric current in a circularloop9.7.2 Magnetic g factor9.7.3 Magnetic energy and magneticwork9.7.4 Zeeman effect9.7.5 Electron spin9.7.6 Paschen-Back effect9.7.7 Applications of the spinresonance technique10 Postulates of quantum mechanics10.1 Reformulating the conceptualworld10.2 Postulates of quantum mechanics10.2.1 First postulate10.2.2 Second postulate10.2.3 Third postulate10.2.4 Fourth postulate10.2.5 Fifth postulate10.2.6 Sixth postulate10.3 Stationary states10.4 Superposition principle ofquantum states10.5 Bohr’s correspondence principle10.6 Selection rules10.7 Pauli’s principle in theelectronic wave function10.8 Wave function of the electronsin a molecule10.9 Variational principle of theenergy10.10 Appendix: proposing the waveequation for matter waves10.11 Appendix: expansion of a determinantalwave functionIII FIRST-PRINCIPLES MOLECULARDYNAMICS11 Dynamics of electrons and nuclei11.1 The electronic and nucleardynamics are coupled11.2 The molecular Hamiltonian11.3 Approximating the total wavefunction 20611.4 The time-dependent self-consistent field equations12 Classical limit of the nuclearmotion12.1 Polar form of the nuclear waveequation12.2 Continuity and Hamilton-Jacobiequations12.3 Conditions to describe the nuclearparticles classically12.4 Simplification of the nuclearpotential12.5 Parameterizing the potentialfunction12.6 Total energy of the molecularsystem12.7 Establishing the accuracy ofatomic forces12.8 Diffusion from the continuityequation12.9 Diffusion equation and particleflux12.10 Expansion of the electronicwave equation12.11 Expansion of the Newtonianequation of the nuclei12.12 Appendix: the Bohm’s quantumpotentialIV CLASSICAL MOLECULAR DYNAMICS13 Classical molecular dynamics13.1 Model interaction potentials13.2 Forcefields13.3 Atom types13.4 The united atom13.5 Bond elongation and compression13.6 Combination rules13.7 Bond angle vibration13.8 Plane bending13.9 Angle inversion13.10 Torsional motion13.11 Electrostatic interaction13.12 Van der Waals forces13.13 Interaction potentialfunctions of water13.14 Polarizability of atoms13.15 External fields and potentials13.16 Parameterization of forcefields13.17 Model potentials ofnon-biological systems13.18 Sutton-Chen potential function13.19 Gupta potential function13.20 Tersoff potential function13.21 Appendix: harmonic model ofthe dispersion energy14 Extended systems14.1 Fixed and flexible boundaries14.2 Periodic boundary conditions14.3 The P BC system is an opensystem14.4 Electrostatics in the P BC approach14.5 Ewald sum approach14.6 Using the Poisson equation14.7 Short-range interactions14.8 Dealing with the electrostaticself-interaction14.9 Long-range interactions14.10 Ewald electrostatic energy14.11 Smooth particle mesh Ewaldapproach14.12 Shifted potentials and forcesV TIME EVOLUTION OPERATORS15 Integrating the equations ofmotion15.1 The Liouville operator as atime propagator15.2 Discretizing the timepropagator15.3 Evolving positions and momenta15.4 Simplified time integrators15.5 Leapfrog algorithm15.6 Verlet algorithm15.7 Bond constraints

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Book SynopsisThis is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry.

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Book SynopsisIn the 1980’s sonochemistry was considered to be a rather restricted branch of chemistry mainly involving the ways in which ultrasound could improve synthetic procedures, predominantly in heterogeneous systems and particularly for organometallic reactions. This volume traces the evolution of sonochemistry from a century ago when the effects of acoustic cavitation were first reported almost as a scientific curiosity, through the 1980’s to the present. It describes the ways in which scientific interest grew rapidly during the 1990’s with the formation of the European Society of Sonochemistry in 1990 and the launch of a new journal Ultrasonics Sonochemistry in 1994. It also includes two chapters relating to the evolution of the subject as seen through the particular experiences of the authors Tim Mason and Mircea Vinatoru, both pioneers of sonochemistry. One chapter is devoted to the ultrasonically assisted extraction (UAE) of chemicals from plant material. This also illustrates the different ways in which sonochemical technologies can be applied in both batch and flow systems leading to the development of large-scale processing. The other chapter relating to environmental protection shows the wide range of applications of sonochemistry in this important field for both biological and chemical decontamination.

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Book SynopsisThis textbook introduces the reader to quantum theory and quantum chemistry. The textbook is meant for 2nd – 3rd year bachelor students of chemistry or physics, but also for students of related disciplines like materials science, pharmacy, and bioinformatics. At first, quantum theory is introduced, starting with experimental results that made it inevitable to go beyond classical physics. Subsequently, the Schrödinger equation is discussed in some detail. Some few examples for which the Schrödinger equation can be solved exactly are treated with special emphasis on relating the results to real systems and interpreting the mathematical results in terms of experimental observations. Ultimately, approximate methods are presented that are used when applying quantum theory in the field of quantum chemistry for the study of real systems like atoms, molecules, and crystals. Both the foundations for the different methods and a broader range of examples of their applications are presented. The textbook assumes no prior knowledge in quantum theory. Moreover, special emphasis is put on interpreting the mathematical results and less on an exact mathematical derivations of those. Finally, each chapter closes with a number of questions and exercises that help in focusing on the main results of the chapter. Many of the exercises include answers.

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Book SynopsisIn the 1980’s sonochemistry was considered to be a rather restricted branch of chemistry involving the ways in which ultrasound could improve synthetic procedures, predominantly in heterogeneous systems and particularly for organometallic reactions. Within a few years the subject began to expand into other disciplines including food technology, environmental protection and the extraction of natural materials. Scientific interest grew and led to the formation of the European Society of Sonochemistry in 1990 and the launch of a new journal Ultrasonics Sonochemistry in 1994. The subject continues to develop as an exciting and multi-disciplinary science with the participation of not only chemists but also physicists, engineers and biologists. The resulting cross-fertilisation of ideas has led to the rapid growth of interdisciplinary research and provided an ideal way for young researchers to expand their knowledge and appreciation of the ways in which different sciences can interact. It expands scientific knowledge through an opening of the closed doors that sometimes restrict the more specialist sciences. The journey of exploration in sonochemistry and its expansion into new fields of science and engineering is recounted in "Sonochemistry Evolution and Expansion" written by two pioneers in the field. It is unlike other texts about sonochemistry in that it follows the chronological developments in several very different applications of sonochemistry through the research experiences of the two authors Tim Mason and Mircea Vinatoru. Designed for chemists and chemical engineers Written by two experts and practitioners in the subject Volume 1 covers the historical background and evolution of sonochemistry Volume 2 explains the wider applications and expansion of the subject VOLUME 2 Applications and Developments Volume 2 contains six chapters which detail the developments of sonochemistry in fields which continue to attract considerable research and development interest from academia and industry. The topics range from the important developments in chemical synthesis through food technology and materials processing to therapeutic ultrasound. The authors have made contributions to all of these and so the content is written in a way which should be understandable to readers whose expertise may not necessarily be in the individual topic. Each of the applications and developments described help to illustrate not only the diverse nature of sonochemistry but also the unifying theme of the effects of acoustic cavitation on a wide range of procedures.

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Book SynopsisModern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily transformed into atomic orbitals. This primer for chemists and as well for physicists and engineers shows how to simply extract the chemistry and, hence, truly understand a plethora of real-world materials The goal of this humorous primer entertaining to read is to truly serve but not repel the reader. Recent in-person and also virtual summer schools in Europe and Asia have demonstrated the need for such a primer, also to be used for self-training

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Book SynopsisThis textbook presents basic and advanced computational physics in a very didactic style. It contains very-well-presented and simple mathematical descriptions of many of the most important algorithms used in computational physics. The first part of the book discusses the basic numerical methods. The second part concentrates on simulation of classical and quantum systems. Several classes of integration methods are discussed including not only the standard Euler and Runge Kutta method but also multi-step methods and the class of Verlet methods, which is introduced by studying the motion in Liouville space. A general chapter on the numerical treatment of differential equations provides methods of finite differences, finite volumes, finite elements and boundary elements together with spectral methods and weighted residual based methods. The book gives simple but non trivial examples from a broad range of physical topics trying to give the reader insight into not only the numerical treatment but also simulated problems. Different methods are compared with regard to their stability and efficiency. The exercises in the book are realised as computer experiments. Trade ReviewFrom the book reviews:“The well-written monograph about computational physics is based on two-semester lecture courses given by the author on a period of several years for undergraduate physics and biophysics students … . convenient for students and practitioners of computer science, chemistry, and mathematics who are interested in applications of numerical methods in physics and engineering sciences. … well-organized book with a concentration to the important ideas of the methods and physical applications including software, examples, illustrations, and references to further reading.” (Georg Hebermehl, zbMATH, Vol. 1303, 2015)Table of ContentsPart I Numerical Methods.- Error Analysis.- Interpolation.- Numerical Differentiation.- Numerical Integration.- Systems of Inhomogeneous Linear Equations.- Roots and Extremal Points.- Fourier Transformation.- Random Numbers and Monte-Carlo Methods.- Eigenvalue Problems.- Data Fitting.- Discretization of Differential Equations.- Equations of Motion.- Part II Simulation of Classical and Quantum Systems.- Rotational Motion.- Molecular Dynamics.- Thermodynamic Systems.- Random Walk and Brownian Motion.- Electrostatics.- Waves.- Diffusion.- Nonlinear Systems.- Simple Quantum Systems.

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Book SynopsisThis book is intended to help advanced undergraduate, graduate, and postdoctoral students in their daily work by offering them a compendium of numerical methods. The choice of methods pays significant attention to error estimates, stability and convergence issues, as well as optimization of program execution speeds. Numerous examples are given throughout the chapters, followed by comprehensive end-of-chapter problems with a more pronounced physics background, while less stress is given to the explanation of individual algorithms. The readers are encouraged to develop a certain amount of skepticism and scrutiny instead of blindly following readily available commercial tools. The second edition has been enriched by a chapter on inverse problems dealing with the solution of integral equations, inverse Sturm-Liouville problems, as well as retrospective and recovery problems for partial differential equations. The revised text now includes an introduction to sparse matrix methods, the solution of matrix equations, and pseudospectra of matrices; it discusses the sparse Fourier, non-uniform Fourier and discrete wavelet transformations, the basics of non-linear regression and the Kolmogorov-Smirnov test; it demonstrates the key concepts in solving stiff differential equations and the asymptotics of Sturm-Liouville eigenvalues and eigenfunctions. Among other updates, it also presents the techniques of state-space reconstruction, methods to calculate the matrix exponential, generate random permutations and compute stable derivatives.Table of ContentsSince this is a 2nd Edition, we are giving below the topics we wish to add/update/revise in roughly the same chapter sequence as we had in the existing 1st Edition of the book. In addition to a general revision of the text, we propose the following major modifications (the asterisks denote the amount of text added/modified and/or or the difficulty level of the topics being discussed): Chapter 2 - Subsection 2.1.2: add discussion on how to find all zeros by means of the Newton method (*) Chapter 3 - Expand Subsection 3.2.7 on solving the A*x = b equations with sparse matrices to a full Section (**) - Expand Subsection 3.4.5 on solving the eigenvalue problem A*x = lambda*x to a full Section (**) - Discuss the exponentiation of a matrix, exp(A) (*) - Add a Subsection on Pseudospectra (**) - in general, enhance the "sparse" aspect of the chapter Chapter 4 - Add a new Section on Sparse FFT (following present Sec. 4.2), add corresponding Exercise (**) - Expand Subsection 4.6.2 on the Discrete Wavelet Transform to a full Section, add Exercise (***) - Add a Section on image denoising (**) - Add Section on Radon transformation (**) Chapter 5 - Rewrite Sections 5.1-5.5 to better distinguish between general discussion of distributions and the techniques involving samples, and to bring the notation in line with the book "Probability for Physicists" (***) - Introduce Bayesian data analysis and inference (***) - Expand Subsection 5.5.8 on Non-linear Regression to a full Section, add Exercises (**) Chapter 6 - Expand Section 6.5 on Noise, add Exercise (**) - Add Section on Takens Theorem and its applications: phase space reconstruction and optimal size determination (**) - Add discussion on signal entropies (**) - Update discussion on autoregressive models (optimal order) (*) - Add discussion on signal directionality / causality (**) Chapter 7 - Expand Section 7.10 on Stiff Problems of ODE, add Exercise (**) Chapter 8 - Expand Subsection 8.7.4 on Singular SL Problems to a Section, add Exercise (**) - Motivated by Section 8.8, write a new chapter on Inverse Problems (***) Chapter 10 - Expand Section 10.8, add Exercise (**) Chapter 11 - Expand Sections 11.7 and 11.8, add Exercises (**) New Chapter on Inverse Methods (***) New short Chapter or Appendix on minimization (**) - with derivatives or without them - with constraints or without them - deterministic and quasi-deterministic (MC methods) New Appendix on spline methods: B-splines, Bezier splines (**)

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Book SynopsisThe book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.Table of ContentsPerformance parameters and validation practices in QSAR modeling.- Towards interpretable QSAR models.- The use of topological indices in QSAR and QSPR modeling.- The Maximum Common Substructure (MCS) search as a new tool for SAR and QSAR.- The universal approach for structural and physico-chemical interpretation of QSAR/QSPR models.- Generative Topographic Mapping approach.- Monte Carlo methods for solution of tasks in Environmental Sciences.- QSAR in Environmental Research.- QSAR applications for environmental chemical prioritization: Biotransformation of chemicals.- QSAR modeling in environmental risk assessment: application to the prediction of pesticide toxicity.- Counter propagation artificial neural network (CP ANN) models for prediction of carcinogenicity of non congeneric chemicals for regulatory uses.- Strategy for identification of critical nanomaterials properties linked to biological impacts: interlinking of experimental and computational approaches.- QSAR/QSPR modeling in the design of drug candidates with balanced pharmacodynamics and pharmacokinetic properties.- Molecular modeling of food chemicals as potential bioactive compounds.- On application QSARs in Food and Agricultural Sciences: History and Recent Developments.

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Book SynopsisThis book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics. The focus is from a theoretical perspective and highlights excited state dynamics. The authors, experienced lecturers, describe the main concepts in photochemical and photophysical processes that are used as a basis to interpret classical steady-state experimental results (essentially product branching ratios and quantum yields) and the most advanced time-resolved techniques. A significant portion of the content is devoted to the computational techniques present in quantum chemistry and molecular dynamics.With its short summaries, questions and exercises, this book is aimed at graduate students, while its theoretical focus differentiates it from most introductory textbooks on photochemistry.Table of ContentsChapter 1. Introduction.-What is photochemistry. -Primary and secondary processes, quantum yields.-Photochemical kinetics. Unimolecular and bimolecular processes..-Chapter 2. Molecular states.-The time-dependent Schrödinger equation.-Molecular dynamics and the separation of variables.-The Born-Oppenheimer approximation and its breakdown: the nonadiabatic couplings.-The electrostatic approximation: spin and magnetic couplings.-Vibrational and rotational states.-Electronic states of polyatomics and photoreactivity.-Environmental effects.-Computational note: the determination of electronic excited states.-Chapter 3. Electronic excitation and decay.-Perturbation theory and the time evolution of molecular states.-Light absorption and emission.-Light pulses and the excitation to non-stationary states.-Beyond perturbation theory.-Decay to a continuum or quasi-continuum of states: Fermi's golden rule.-Computational note: transition matrix elements.-Chapter 4. Fast nonadiabatic dynamics.-Non-crossing rule and avoided crossings.-Diabatic states.-Landau-Zener rule.-Conical intersections and other surface crossings.-Computational note: methods for nonadiabatic dynamics.-Chapter 5. Charge and energy transfer.-Localization of charge and excitation.-Charge transfer: Marcus theory.-Excitation transfer: Förster and Dexter mechanisms.-Excitonic coupling and antenna effect.-Spin changing processes.-Computational note: localization and couplings.-Chapter 6. Femtochemistry.-Time-resolved fluorescence.-Time-resolved differential absorption.-Time-resolved photoelectron spectroscopy.-Resonant Raman spectroscopy.-Computational note: the simulation of transient spectra.

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Book Synopsis"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Rague Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem. Table of ContentsPART A: THE DEFINITION OF THE MODEL Elementary Quantum Chemistry Electron Density and Hole Functions The Electron Density as Basic Variable: Early Attempts The Hohenberg-Kohn Theorems The Kohn-Sham Approach The Quest for Approximate Exchange-Correlation Functionals The Basic Machinery of Density Functional Programs PART B: THE PERFORMANCE OF THE MODEL Molecular Structures and Vibrational Frequencies Relative Energies and Thermochemistry Electric Properties Magnetic Properties Hydrogen Bonds and Weakly Bound Systems Chemical Reactivity: Exploration of Potential Energy Surfaces

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Book SynopsisSpontaneous pattern formation in nonlinear dissipative systems far from equilibrium occurs in a variety of settings in nature and technology, and has applications ranging from nonlinear optics through solid and fluid mechanics, physical chemistry and chemical engineering to biology. This book explores the forefront of current research, describing in-depth the analytical methods that elucidate the complex evolution of nonlinear dissipative systems.Trade ReviewFrom the reviews: "This book presents thorough descriptions of analytical methods divulging the complex evolution of nonlinear dissipative systems, and introduces the reader to the forefront of current research. … This book addresses graduate students and non-specialists from the many related areas of applied mathematics, physical chemistry, chemical engineering and biology, as well as the seasoned scientist in search of a modern source of reference." (Ömer Kavaklioglu, Zentralblatt MATH, Vol. 1098 (24), 2006) "This substantial monograph summarizes a broad selection of results concerning the dynamics of model nonlinear dissipative partial differential equations. … The layout and figures are generally very clear and the material is well-organised. … Overall I recommend this book as a very useful reference and guide to the literature. It will undoubtedly be of use to those working in very different areas of nonlinear science." (Jonathan Dawes, Fluid Mechanics, Vol. 584, 2007) "The book begins with a brief overview of dynamical systems theory, which is helpful for understanding the bulk of the book. … In summary, this book is a clear and comprehensive review of this interesting area of pattern formation, and usefully complements existing texts. It is particularly useful as a reference to the development of the theory of stability of fronts and defects." (Alastair M. Rucklidge, Mathematical Reviews, Issue 2008 f)Table of ContentsDynamics, Stability and Bifurcations.- Fronts and Interfaces.- Systems with Separated Scales.- Amplitude Equations for Patterns.- Amplitude Equations for Waves.

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Book SynopsisThis work had its beginnings in the early 1980s at the University ofWollongong, with significant contributions from Dr. Margret Hamilton, Professors Peter G. Burton and Greg Doherty. The emphasis was to develop computer code to solve the nuclear Schrodinger problem. For bent triatomic molecules the project was fmally realized at the University of Newcastle a decade or so later, with the contribution from Ms. Feng Wan g. Aspects of this work are now taught in the quantum mechanics and electron spectroscopy courses at The University of Newcastle. Even now "complete" ab initio solutions of the time-independent SchrOdinger equation is not commonplace for molecules containing four atoms or more. In fact, when using the Eckart-Watson nuclear Hamiltonian a further restriction needs to be imposed; that is, the molecule is restricted to undergoing small amplitudes of vibration. This Hamiltonian is useful for molecules containing massive nuclei and moreover, has been extremely useful in interpreting the rovibrational spectra of small molecules. Nevertheless, a number of nuclear Hamiltonians that do not embed an equilibrium geometry have become well established and are extremely successful in interpreting rovibrational spectra of floppy molecules. Furthermore, solution algorithms vary greatly from research group to research group and it is still unclear which aspects will survive the next decade. For example, even for a triatomic molecule a general form of a potential function has not yet been uncovered that will generally interpolate with accuracy and precision ab initio discrete surfaces.Table of ContentsI. Historical Review.- II. Nuclear Motion.- III. Discrete Potential Energy Surfaces.- IV. Potential Energy Functions.- V. Finite-Element Solution of One-Dimensional Schrödinger Equations.- VI. Nuclear Schrödinger Formulation for Bent Triatomic Systems.- VII. Solution Algorithm and Integral Evaluation.- VIII. Dipole Moment Surfaces and Radiative Properties.- IX. Applications to Bent Triatomic Molecules.

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Book SynopsisEveryone starting work in this field is faced with the lack of basic books. Here, two renowned researchers introduce the reader to luminescence and its applications, describing the principles of the luminescence processes in a clear way and dealing not only with physics, but also with the chemistry of systems. Particular attention is paid to materials such as lamp phosphors, cathode-ray and X-ray phosphors, scintillators and many other applications.Table of Contents1 A General Introduction to Luminescent Materials.- 2 How Does a Luminescent Material Absorb Its Excitation Energy?.- 2.1 General Considerations.- 2.2 The Influence of the Host Lattice.- 2.3 The Energy Level Diagrams of Individual Ions.- 2.3.1 The Transition Metal Ions (dn).- 2.3.2 The Transition Metal Ions with d0 Configuration.- 2.3.3 The Rare Earth Ions (4fn).- 2.3.4 The Rare Earth Ions (4f-5d and Charge-Transfer Transitions)….- 2.3.5 Ions with s2 Configuration.- 2.3.6 Ions with d10 Configuration.- 2.3.7 Other Charge-Transfer Transitions.- 2.3.8 Color Centers.- 2.4 Host Lattice Absorption.- References.- 3 Radiative Return to the Ground State: Emission.- 3.1 Introduction.- 3.2 General Discussion of Emission from a Luminescent Center.- 3.3 Some Special Classes of Luminescent Centers.- 3.3.1 Exciton Emission from Alkali Halides.- 3.3.2 Rare Earth Ions (Line Emission).- 3.3.3 Rare Earth Ions (Band Emission).- 3.3.4 Transition Metal Ions.- 3.3.5d0 Complex Ions.- 3.3.6d10 Ions.- 3.3.7s2 Ions.- 3.3.8 The U6+ ion.- 3.3.9 Semiconductors.- 3.3.10 Cross-Luminescence.- 3.4 Afterglow.- 3.5 Thermoluminescence.- 3.6. Stimulated emission.- References.- 4 Nonradiative Transitions.- 4.1 Introduction.- 4.2 Nonradiative Transitions in an Isolated Luminescent Centre.- 4.2.1 The Weak-Coupling Case.- 4.2.2 The Intermediate- and Strong-Coupling Cases.- 4.3 Efficiency.- 4.4 Maximum Efficiency for High Energy Excitation [13].- 4.5 Photoionization and Electron-Transfer Quenching.- 4.6 Nonradiative Transitions in Semiconductors.- References.- 5 Energy Transfer.- 5.1 Introduction.- 5.2 Energy Transfer Between Unlike Luminescent Centers.- 5.3 Energy Transfer Between Identical Luminescent Centers.- 5.3.1 Weak-Coupling Scheme Ions.- 5.3.2 Intermediate-and strong-coupling scheme ions.- 5.4 Energy Transfer in Semiconductors.- References.- 6 Lamp Phosphors.- 6.1 Introduction.- 6.2 Luminescent Lighting [1–3].- 6.3 The Preparation of Lamp Phosphors.- 6.4 Photoluminescent Materials.- 6.4.1. Lamp Phosphors for Lighting.- 6.4.2 Phosphors for Other Lamp Applications.- 6.4.3 Phosphors for High-Pressure Mercury Vapour Lamps.- 6.4.4 Phosphors with Two-Photon Emission.- 6.5 Outlook.- References.- 7 Cathode-Ray Phosphors.- 7.1 Cathode-Ray Tubes: Principles and Display.- 7.2 Preparation of Cathode-Ray Phosphors.- 7.3 Cathode-Ray Phosphors.- 7.3.1 Some General Remarks.- 7.3.2 Phosphors for Black-and-White Television.- 7.3.3 Phosphors for Color Television.- 7.3.4 Phosphors for Projection Television.- 7.3.5 Other Cathode-Ray Phosphors.- 7.4 Outlook.- References.- 8 X-Ray Phosphors and Scintillators (Integrating Techniques).- 8.1 Introduction.- 8.1.1 X-Ray Absorption.- 8.1.2 The Conventional Intensifying Screen.- 8.1.3 The Photostimulable Storage Phosphor Screen.- 8.1.4 Computed Tomography.- 8.2 Preparation of X-ray Phosphors.- 8.2.1 Powder Screens.- 8.2.2 Ceramic Plates.- 8.2.3 Single Crystals.- 8.3 Materials.- 8.3.1 X-Ray Phosphors for Conventional Intensifying Screens.- 8.3.2 X-Ray Phosphors for Photostimulable Storage Screens.- 8.3.3 X-Ray Phosphors for Computed Tomography.- 8.4 Outlook.- References.- 9 X-Ray Phosphors and Scintillators (Counting Techniques).- 9.1 Introduction.- 9.2 The Interaction of Ionizing Radiation with Condensed Matter.- 9.3 Applications of Scintillator Crystals.- 9.4 Material Preparation (Crystal Growth).- 9.5 Scintillator Materials.- 9.5.1 Alkali Halides.- 9.5.2 Tungstates.- 9.5.3 Bi4Ge3O12 (BGO).- 9.5.4 Gd2SiO5: Ce3+ and Lu2SiO5: Ce3+.- 9.5.5 CeF3.- 9.5.6 Other Ce3+ Scintillators and Related Materials.- 9.5.7 BaF2 (Cross Luminescence; Particle Discrimination).- 9.5.8 Other Materials with Cross Luminescence.- 9.6 Outlook.- References.- 10 Other Applications.- 10.1 Upconversion: Processes and Materials.- 10.1.1 Upconversion Processes.- 10.1.2 Upconversion Materials.- 10.2 The Luminescent Ion as a Probe.- 10.3 Luminescence Immuno-Assay.- 10.3.1 Principle.- 10.3.2 Materials.- 10.4 Electroluminescence.- 10.4.1 Introduction.- 10.4.2 Light-Emitting Diodes and Semiconductor Lasers.- 10.4.3 High-Field Electroluminescence.- 10.5 Amplifiers and Lasers with Optical Fibers.- 10.6 Luminescence of Very Small Particles.- References.- Appendix 1. The Luminescence Literature.- Appendix 2. From Wavelength to Wavenumber and Some Other Conversions.- Appendix 3. Luminescence, Fluorescence, Phosphoresence.- Appendix 4. Plotting Emission Spectra.

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Book SynopsisCharacteristic of Schwabl’s work, this volume features a compelling mathematical presentation in which all intermediate steps are derived and where numerous examples for application and exercises help the reader to gain a thorough working knowledge of the subject. The treatment of relativistic wave equations and their symmetries and the fundamentals of quantum field theory lay the foundations for advanced studies in solid-state physics, nuclear and elementary particle physics. New material has been added to this third edition.Table of ContentsNonrelativistic Many-Particle Systems.- Second Quantization.- Spin-1/2 Fermions.- Bosons.- Correlation Functions, Scattering, and Response.- Relativistic Wave Equations.- Relativistic Wave Equations and their Derivation.- Lorentz Transformations and Covariance of the Dirac Equation.- Orbital Angular Momentum and Spin.- The Coulomb Potential.- The Foldy–Wouthuysen Transformation and Relativistic Corrections.- Physical Interpretation of the Solutions to the Dirac Equation.- Symmetries and Further Properties of the Dirac Equation.- Relativistic Fields.- Quantization of Relativistic Fields.- Free Fields.- Quantization of the Radiation Field.- Interacting Fields, Quantum Electrodynamics.

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Book SynopsisThis introductory course on quantum mechanics is the basic lecture that precedes and completes the author's second book Advanced Quantum Mechanics. This new edition is up-to-date and has been revised. Coverage meets the needs of students by giving all mathematical steps and worked examples with applications throughout the text as well as many problems at the end of each chapter. It contains nonrelativistic quantum mechanics and a short treatment of the quantization of the radiation field. Besides the essentials, the book also discusses topics such as the theory of measurement, the Bell inequality, and supersymmetric quantum mechanics.Trade ReviewFrom the reviews: "Any student wishing to develop mathematical skills and deepen their understanding of the technical side of quantum theory will find Schwabl's Quantum Mechanics very helpful". Contemporary Physics From the reviews of the fourth edition: "Quantum Mechanics … presents a nice balance between theory and practical applications in this work that is intended for introductory coursework. It is designed to complement the author’s Advanced Quantum Mechanics (2005). Schwabl (Technische Universität München) succinctly covers a wide range of topics in 20 chapters … . The book also includes worked examples and applications. Summing Up: Recommended. Upper-division undergraduates through researchers and faculty." (D. B. Moss, CHOICE, Vol. 45 (10), June, 2008) "It is an excellent introduction for students of physics or mathematics into the fundamentals of quantum mechanics covering the methods used in applications. … The main point is that the fundamentals and methods of quantum mechanics are mediated very well and guide the reader to apply them successfully. This book can be best recommended to students and lecturers." (K.-E. Hellwig, Zentralblatt MATH, Vol. 1166, 2009)Table of ContentsHistorical and Experimental Foundations.- The Wave Function and the Schrödinger Equation.- One-Dimensional Problems.- The Uncertainty Relation.- Angular Momentum.- The Central Potential I.- Motion in an Electromagnetic Field.- Operators, Matrices, State Vectors.- Spin.- Addition of Angular Momenta.- Approximation Methods for Stationary States.- Relativistic Corrections.- Several-Electron Atoms.- The Zeeman Effect and the Stark Effect.- Molecules.- Time Dependent Phenomena.- The Central Potential II.- Scattering Theory.- Supersymmetric Quantum Theory.- State and Measurement in Quantum Mechanics.

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Book SynopsisDas Werk gibt eine in sich geschlossene einführende Darstellung der Grundlagen und Methoden zur theoretischen Beschreibung molekularer Strukturen und Prozesse sowie ihrer Anwendung auf Probleme der Chemie. Neben den traditionellen Kerngebieten Quantenchemie und Reaktionsdynamik werden Verfahren zur Modellbildung, praktischen Berechnung bzw. Computersimulation komplexer molekularer Systeme behandelt. Der Umfang ist so gefasst, dass damit der Stoff nicht nur für einen Basiskurs Theoretische Chemie im Rahmen der Chemieausbildung, sondern auch für anschließende vertiefende Studien zur Verfügung steht. Anschlussstellen für den Einstieg in die aktuelle Forschung und für den Einsatz theoretisch-chemischer Methoden in Nachbargebieten (Molekülspektroskopie, Biochemie u. a.) werden aufgezeigt.Table of ContentsGrundbegriffe der Quantenmechanik.- Elektronenhüllen der Atome.- Chemische Bindungen in einfachsten Systemen.- Hückelsches MO-Modell.- Vielfalt der Bindungstypen.- Molekülrealität.- Symmetrie molekularer Systeme.- Phänomenologie und Grundbegriffe der theoretischen Beschreibung reaktionskinetischer Elementarprozesse.- Molekulare Wechselwirkungspotentiale.- Theorie atomar-molekularer Stoßprozesse.- Mikroskopische Dynamik und makroskopische Kinetik: Statistische Modelle.- Grundfunktionen des Computereinsatzes in der Chemie.- Molekulare Modellierung.- Quantenchemische Berechnungen.- Computergestützte Syntheseplanung.

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Book SynopsisTable of ContentsStereospecific polymerization of alpha-substituted acrylic acid esters polymerization.- Molecular sieves as polymerization catalysts.- Modified polyethylene terephthalate fibers.- A theoretical consideration of the kinetics and statistics of reactions of functional groups of macromolecules.

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Book SynopsisThis 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.Table of ContentsAb-Initio Methods.- Tight-Binding Methods.- Empirical Methods and Coarse-Graining.- Monte Carlo Methods.- Quantum Monte Carlo (QMC) Methods.

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Book SynopsisKonstantinos D. Vogiatzis presents a new approximate coupled-cluster scheme which estimates the coupled-cluster singles-and-doubles with perturbative triples (CCSD(T)) energy at the basis set limit. The CCSD(T) method is considered nowadays as the gold standard' of modern electronic structure theory. The major limitations of the method are the large computational time and computer resources needed for obtaining high accuracy. In the new method presented by Vogiatzis, this drawback is eliminated by adding terms obtained from the interference-corrected explicitly-correlated second-order perturbation theory. The new CCSD(T)-INT-F12 method reaches the expected high accuracy of CCSD(T) in signi?cantly shorter time. The theoretical background of the CCSD(T)-INT-F12 method is discussed and its implementation is analyzed in terms of computational efficiency and accuracy. The performance of the method has been tested in two different ?elds. The ?rst covers the calculation of atomization energies and reaction barrier heights, and the importance of the interference corrections is highlighted. The second part is related to noncovalent interactions. The high accuracy of the CCSD(T)-INT-F12 method for the calculation of interaction energies is shown from the excellent results obtained for the S22 test set. Based on this, the method is used for the theoretical description of two different applications related to noncovalent interactions: The non-classical amino NH.p hydrogen bond and the hydrogen adsorption in metal-organic frameworks (MOFs) with open metal sites. For the latter, the surprising strength of the interaction indicates a possible application of such porous materials that exhibit open metal sites as hydrogen carriers.

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Book SynopsisThis book provides a detailed and illustrative explanation of the structure of atoms, including composition, theories, and latest information. It includes numerous illustrations, definitions, and numerical problems to aid in understanding. Suitable for Indian university students as a textbook and reference.

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Book Synopsis"Chemistry from First Principles" examines the appearance of matter in its most primitive form. It features the empirical rules of chemical affinity that regulate the synthesis and properties of molecular matter, analyzes the compatibility of the theories of chemistry with the quantum and relativity theories of physics, formulates a consistent theory based on clear physical pictures and manageable mathematics to account for chemical concepts such as the structure and stability of atoms and molecules. This text also explains the self-similarity between space-time, nuclear structure, covalent assembly, biological growth, planetary systems, and galactic conformation.Trade ReviewFrom the reviews: "This book is deeply thought-provoking and sets itself the task of taking a critical look at the arcane world of quantum mechanics especially in its applications to the realm of chemistry. … This groundbreaking book which is not heavily mathematical is certainly not be missed by anyone with an interest in quantum theory." (Dennis Rouvray, Chemistry World, March, 2009)Table of ContentsPart I: A New Look at Old Theories 1. Historical Perspective 2. The Important Concepts 2.1 The Principle of Relativity 2.2 The Old Quantum Theory 2.3 Wave-Particle Duality 2.4 Orbital Angular Momentum 2.5 The Quantum Theory 2.6 Atomic Shape 2.7 Chemical Bonding 3. The Quantum Quandary 3.1 The Classical Background 3.2 The Copenhagen Orthodoxy 3.3 The Schrödinger Interpretation 3.4 The Hydrodynamic Alternative 3.5 Bohmian Mechanics 3.6 Atomic Theory Part II: Alternative Theory 4. The Periodic Laws 4.1 Nuclides and Nuclear Structure 4.2 Chemical Elements and Atomic Structure 4.3 The Golden Ratio 5. Chemical Interaction 5.1 The Valence State 5.2 Electronegativity 5.3 Chemical Cohesion 6. Molecular Structure 6.1 Molecular Shape 6.2 Stereoisomerism 6.3 Molecular Modelling 7. Chemical Change 7.1 The Holistic Molecule 7.2 Molecular Rearrangement 7.3 Reaction Mechanisms 8. Future Outlook

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Book SynopsisThis open access book brings out the state of the art on how informatics-based tools are used and expected to be used in nanomaterials research. There has been great progress in the area in which “big-data” generated by experiments or computations are fully utilized to accelerate discovery of new materials, key factors, and design rules. Data-intensive approaches play indispensable roles in advanced materials characterization. "Materials informatics" is the central paradigm in the new trend. "Nanoinformatics" is its essential subset, which focuses on nanostructures of materials such as surfaces, interfaces, dopants, and point defects, playing a critical role in determining materials properties. There have been significant advances in experimental and computational techniques to characterize individual atoms in nanostructures and to gain quantitative information. The collaboration of researchers in materials science and information science is growing actively and is creating a new trend in materials science and engineering.Table of Contents1. Descriptors for Machine Learning of Materials Data.- 2. Potential Energy Surface Mapping of Charge Carriers in Ionic Conductors Based on a Gaussian Process Model.- 3. Machine learning predictions of factors affecting the activity of heterogeneous metal catalysts.- 4. Machine Learning-based Experimental Design in Materials Science.- 5. Persistent homology and materials informatics.- 6. Polyhedron and Polychoron codes for describing Atomic Arrangements.- 7. Topological Data Analysis for the Characterization of Atomic Scale Morphology from Atom Probe Tomography Images.- 8. Atomic-scale nanostructures by advanced electron microscopy and informatics.- 9. High spatial resolution hyperspectral imaging with machine-learning techniques.- 10. Fabrication, Characterization, and Modulation of Functional Nanolayers.- 11. Grain Boundary Engineering of Alumina Ceramics.- 12. Structural relaxation of oxide compounds from the high-pressure phase.-13.Synthesis and structures of novel solid-state electrolytes.

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Book SynopsisThis highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.Table of ContentsStrain Controlling Catalytic Efficiency of Water Oxidation for Ni1-xFexOOH alloy.- The Role of Entropy in the Structural Transitions in Zeolitic Imidazolate Frameworks.- Coarse-grained modeling and simulations of thermoresponsive biopolymers and polymer nanocomposites with specific and directional interactions.- Dissipative Particle Dynamics Approaches to Modeling the Self-Assembly and Morphology of Neutral and Ionic Block Copolymers in Solution.- The Statistical Mechanics of Solution-phase Nucleation: CaCO3 Revisited.- Efficient Sampling of High-Dimensional Free Energy Landscapes: A Review of Parallel Bias Metadynamics.

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Book SynopsisThis book illustrates advancements in the sophisticated tools and techniques for discovering and designing new antiviral drugs, identifying approved drugs against new and emerging viruses through large-scale computational virtual screening or drug repurposing approaches, and their evaluation in various in vitro and in vivo models.

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