Quantum and theoretical chemistry Books

Book SynopsisWritten by an internationally acknowledged expert in the field, this book provides an overview of all major types of spin-bearing radicals, important intermediates in organic reactions. Many new synthetic methods involving radicals have been developed and discussed in the past five years; this is the only source book that focuses on the physical-organic aspects of radical chemistry.Table of ContentsBasic Concepts of Free Radicals. Radical Reactions. The Characterization of Radicals and Radical Pairs by ESR and CIDNP. Anion Radicals. Cation Radicals. Ion Radical Pairs and Electron Transfer. Triplets and Higher Multiplets. Index.

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Book SynopsisThe application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity. Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field. Covering developments in the field since the first publication, this title also includes updated text and new material on: * Molecular Dynamics * Dealing with the Solvent This title is an indispensable introduction for all chemists, materials scieTrade Review"this excellent handbook should be on the desk of all interested in the use of computational methods in chemistry..." --Applied Organometallic Chemistry, March 2001Table of ContentsSeries Preface Preface to the First Edition Preface to the Second Edition Prerequisites Molecular Mechanics Dynamics The Hydrogen Molecule Ion The Hydrogen Molecule The Electron Density The Hartree-Fock Model The Hückel Model Neglect of Differential Overlap Models Basis Sets Ab Initio Packages Electron Correlation Slater's X Model Density Functional Therory Potential Energy Surfaces Dealing with the Solvent Primary Properties and their Derivatives Induced Properties Miscellany References Index

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Book SynopsisEach volume in this series focuses on selected areas and presents a collection of reviews which are fundamental to the further developments in the field. This book surveys the different classes of molecular assemblies which build molecular solids.Table of ContentsSelf-assembly of Surfactant Molecules on Solid Surfaces (A. Ulman). Design and Synthesis of Complex Conjugated Polymers (T. Swager). Zeolite as a Medium for Photochemical Reactions (V. Ramamurthy, et al.). Statistically Significant Conclusions from the Cambridge Structural Database (K. Wheeler). Strategies for the Design and Assembly of Hydrogen-bonded Aggregates in the Solid State (D. Chin, et al.). Index.

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Book SynopsisWith the development of sophisticated program packages, advanced computational electronic-structure theory has become a practical tool for nonspecialists at universities and in industry. This book provides a technical account of the subject.Trade Review"...the most complete and satisfying presentation of the actual armament involved in the computational approach to electronic structure that I have seen, and should be available to all students and researchers who wish to understand the basis of...molecular electronic structure methods." (Physics Today, December 2001)Table of ContentsSecond Quantization. Spin in Second Quantization. Orbital Rotations. Exact and Approximate Wave Functions. The Standard Models. Atomic Basis Functions. Short-Range Interactions and Orbital Expansions. Gaussian Basis Sets. Molecular Integral Evaluation. Hartree-Fock Theory. Configuration-Interaction Theory. Multiconfigurational Self-Consistent Field Theory. Coupled-Cluster Theory. Perturbation Theory. Calibration of the Electronic-Structure Models. List of Acronyms. Index.

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Book SynopsisUsed in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.Table of ContentsPartial table of contents: Acidity and Basicity: The Role of Electronegativity, Hardness and Softness (P. Geerlings, et al.). Some Recent Density-Functional Studies of Molecular Systems (M. Springborg). Clusters - A Density-Functional Story (R. Jones). Calculations of EPR Parameters and Radical-Matrix Interactions (L. Eriksson). Structural and Electronic Properties of Polymeric Systems (M. Springborg). Electronic Structure Calculations for Crystalline Materials (V. Eyert). Point Defects in Solids (M. Puska & M. Nieminen). Cluster Expansions: The Link Between Density-Functional Methods and Alloy Thermodynamics. Index.

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Book SynopsisInorganic Chemistry This series reflects the breadth of modern research in inorganic chemistry and fulfils the need for advanced texts. The series covers the whole range of inorganic and physical chemistry, solid state chemistry, coordination chemistry, main group chemistry and bioinorganic chemistry. Chemical Bonds A Dialog Jeremy K.Table of ContentsPartial table of contents: What is the Nature of the Chemical Bond? What is the Basis of the Model We Use to Describe the Orbital Structure of Molecules? Why Does the Molecular Orbital Model Often Give the Wrong Products of Dissociation? How Important are D Orbitals in Main Group Chemistry? What is the Metallic Bond? Is the Electronic Description of Solids Just Like That for Large Molecules? What is the Origin of Hückel's Rule? What is the Origin of Steric Repulsion? What is Behind the VSEPR Scheme? Epilogue. Index.

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Book SynopsisThe electronic-structural calculations of the properties of specific materials have become increasingly important since the 1970s. This book focuses equally on the different computational methods in relation to traditional quantum chemistry and solid-state physics.Table of ContentsIntroduction; Operators; Eigenvalues and eigen funtions; Factorization, time- and spin-dependence; Variational principle, Lagrange multipliers; Perturbation theory; Symmetry and group theory; The Schrödinger equation and the Born-Oppenheimer approximation; The Hartree, Hartree-Fock and Hartree-Fock-Roothaan methods; Basis Sets; Semiempirical methods; Creation and annihilation operators; Correlation effects; Where are the electrons and atoms?; Density functional theory; Some simplifications and technical details; Green's Function; Acidity and basicity, hardness and softness; Periodicity and band structures; Structure and forces; Vibrations; Electronic excitations; Relativistic Effects; Molecules and solids in electromagnetic fields; Impurities; Surface and interfaces; Non-periodic, extended systems; Phase diagrams; Clusters; Macromolecules; Interactions; Solvation; Relativistic effects;

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Book SynopsisThe electronic-structural calculations of the properties of specific materials have become increasingly important since the 1970s. This book focuses equally on the different computational methods in relation to traditional quantum chemistry and solid-state physics.Trade Review"..an admirable attempt to cover the whole of modern electronic-structure calculations and is a must-have for anyone studying or actively researching in this field." (Contemporary Physics, Vol.43, No.3, 2002)Table of ContentsPRELIMINARIES. Operators. Eigenvalues and Eigenfunctions. Factorization; Time and Spin Dependence. Variational Principle; Lagrange Multipliers. Perturbation Theory. Symmetry and Group Theory. BASIC METHODS. The Schrödinger Equation and the Born-Oppenheimer Approximation. The Hartree, Hartree-Fock, and Hartree-Fock-Roothaan Methods. Basis Sets. Semiempirical Methods. Creation and Annihilation Operators. Correlation Effects. Where are the Electrons and Atoms? Density Functional Theory. Some Simplifications and Technical Details. Green's Function. SPECIAL PROPERTIES. Acidity and Basicity; Hardness and Softness. Periodicity and Band Structures. Structure and Forces. Vibrations. Electronic Excitations. Relativistic Effects. Molecules and Solids in Electromagnetic Fields. SPECIAL SYSTEMS. Impurities. Surfaces and Interfaces. Non-Periodic, Extended Systems. Phase Diagrams. Clusters. Macromolecules. Interactions. Solvation. References. Index.

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Book SynopsisFragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles.Table of ContentsList of Contributors xi Preface xv 1 Explicitly Correlated Local Electron Correlation Methods 1Hans-Joachim Werner, Christoph Koppl, Qianli Ma, and Max Schwilk 1.1 Introduction 1 1.2 Benchmark Systems 3 1.3 Orbital-Invariant MP2 Theory 6 1.4 Principles of Local Correlation 9 1.5 Orbital Localization 10 1.6 Local Virtual Orbitals 12 1.7 Choice of Domains 24 1.8 Approximations for Distant Pairs 26 1.9 Local Coupled-Cluster Methods (LCCSD) 33 1.10 Triple Excitations 41 1.11 Local Explicitly Correlated Methods 41 1.12 Technical Aspects 53 1.13 Comparison of Local Correlation and Fragment Methods 57 1.14 Summary 60 Appendix A: The LCCSD Equations 63 Appendix B: Derivation of the Interaction Matrices 65 References 67 2 Density and Potential Functional Embedding: Theory and Practice 81 Kuang Yu, Caroline M. Krauter, Johannes M. Dieterich, and Emily A. Carter 2.1 Introduction 81 2.2 Theoretical Background 82 2.3 Density Functional Embedding Theory 84 2.4 Potential Functional Embedding Theory 101 2.5 Summary and Outlook 109 Acknowledgments 111 References 111 3 Modeling and Visualization for the Fragment Molecular Orbital Method with the Graphical User Interface FU, and Analyses of Protein–Ligand Binding 119 Dmitri G. Fedorov and Kazuo Kitaura 3.1 Introduction 119 3.2 Overview of FMO 120 3.3 Methodology 120 3.4 GUI Development 128 3.5 Conclusions 136 Acknowledgments 137 References 137 4 Molecules-in-Molecules Fragment-Based Method for the Accurate Evaluation of Vibrational and Chiroptical Spectra for Large Molecules 141K. V. Jovan Jose and Krishnan Raghavachari 4.1 Introduction 141 4.2 Computational Methods and Theory 142 4.3 Results and Discussion 146 4.4 Summary 157 4.5 Conclusions 158 Acknowledgments 159 References 159 5 Effective Fragment Molecular Orbital Method 165Casper Steinmann and Jan H. Jensen 5.1 Introduction 165 5.2 Effective Fragment Molecular Orbital Method 168 5.3 Summary and Future Developments 180 References 180 6 Effective Fragment Potential Method: Past, Present, and Future 183Lyudmila V. Slipchenko and Pradeep K. Gurunathan 6.1 Overview of the EFP Method 183 6.2 Milestones in the Development of the EFP Method 185 6.3 Present: Chemistry at Interfaces and Photobiology 192 6.4 Future Directions and Outlook 202 References 203 7 Nucleation Using the Effective Fragment Potential and Two-Level Parallelism 209Ajitha Devarajan, Alexander Gaenko, Mark S. Gordon, and Theresa L. Windus 7.1 Introduction 209 7.2 Methods 211 7.3 Results 217 7.4 Conclusions 223 Acknowledgments 223 References 224 8 Five Years of Density Matrix Embedding Theory 227Sebastian Wouters, Carlos A. Jime´nez-Hoyos, and Garnet K.L. Chan 8.1 Quantum Entanglement 227 8.2 Density Matrix Embedding Theory 228 8.3 Bath Orbitals from a Slater Determinant 230 8.4 The Embedding Hamiltonian 232 8.5 Self-Consistency 234 8.6 Green’s Functions 236 8.7 Overview of the Literature 237 8.8 The One-Band Hubbard Model on the Square Lattice 237 8.9 Dissociation of a Linear Hydrogen Chain 240 8.10 Summary 240 Acknowledgments 241 References 241 9 Ab initio Ice, Dry Ice, and Liquid Water 245So Hirata, Kandis Gilliard, Xiao He, Murat Kec¸eli, Jinjin Li, Michael A. Salim, Olaseni Sode, and Kiyoshi Yagi 9.1 Introduction 245 9.2 Computational Method 247 9.3 Case Studies 256 9.4 Concluding Remarks 284 9.5 Disclaimer 284 Acknowledgments 284 References 285 10 A Linear-Scaling Divide-and-Conquer Quantum Chemical Method for Open-Shell Systems and Excited States 297Takeshi Yoshikawa and Hiromi Nakai 10.1 Introduction 297 10.2 Theories for the Divide-and-Conquer Method 298 10.3 Assessment of the Divide-and-Conquer Method 307 10.4 Conclusion 318 References 319 11 MFCC-Based Fragmentation Methods for Biomolecules 323Jinfeng Liu, Tong Zhu, Xiao He, and John Z. H. Zhang 11.1 Introduction 323 11.2 Theory and Applications 324 11.3 Conclusion 345 Acknowledgments 346 References 346 Index 349

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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.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 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 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 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 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 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 SynopsisThis textbook takes physics and engineering undergraduates through the mathematics they need in the first years of study. It offers an accessible approach which is characterized by the combination of the textbook with a detailed study guide. This study guide, supplied as freely accessible downloads for each chapter, divides the whole learning task into small units. You will read and study a limited section of the textbook and then return to the study guide afterwards. Learning results are controlled, monitored and deepened by graded questions, exercises, repetitions and finally by problems and applications of the content studied. The degree of difficulty slowly rises, which will let you gain confidence and experience your own progress, thus fostering motivation. The sequence of studies can be individualized according to performance and can be regarded as a full tutorial course. This combination of a textbook with a detailed study guide is a powerful means to meet the rising importance of learning outside of lectures at home and will be of great benefit, especially to students learning remotely. Table of Contents

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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 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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Table of Contents1. Overview 2. Five Important Equations in Thermodynamics 3. Gibbs Free Energy, Work, and Equilibrium 4. Thermodynamics of the Gas State 5. Thermodynamics of the Liquid State 6. Solid State 7. Quantum Principles 8. Quantum Systems With Constant Potential 9. Quantum Energies for Central Potentials 10. Electronic and Nuclear States 11. Rotation–Vibration Spectra 12. Classical Statistical Mechanics 13. Quantum Statistical Mechanics 14. Nonequilibrium Thermodynamics 15. Reaction Rates and Mechanisms

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a huge range and FREE tracked UK delivery on ALL orders.

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a huge range and FREE tracked UK delivery on ALL orders.

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a huge range and FREE tracked UK delivery on ALL orders.

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a huge range and FREE tracked UK delivery on ALL orders.

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a huge range and FREE tracked UK delivery on ALL orders.

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Book SynopsisThis Element establishes this claim by showing how key metaphysical issues are informed by drawing on chemistry. Five metaphysical topics are investigated, each of which illuminates the novel ways that metaphysics of science can be informed by chemistry. This title is also available as Open Access on Cambridge Core.Table of Contents1. Introduction; 2. Natural kinds; 3. Realism and reduction; 4. Laws and causes; 5. Conclusion; References.

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Book SynopsisSince it was first published in 1967, the highly regarded Topics in Stereochemistry series has consistently reflected the state of the art in the field and provided readers with a coherent framework for the conceptual, theoretical, and practical aspects of modern stereochemistry. With the new series editor, Scott E. Denmark, at the helm, Volume 22 continues to offer important insights into the evolution of stereochemistry and its future direction. Written by internationally recognized leaders in their respective fields, this volume introduces readers to some of the most intensely studied topics in research laboratories today. Along with the fundamental principles of chirality, the authors describe exciting new applications of stereochemistry in synthetic organic, physical organic, and bioorganic chemistry. They cover cutting-edge research in areas such as asymmetric catalysis, reactions with catalytic antibodies, and stereoelectronic control of organic reactioTrade ReviewFrom the review of the series: "...This excellent series is highly recommended to all chemists and is a requisite for all chemistry libraries. (Journal of Medicinal Chemistry) "It is...welcome that, with the latest two volumes reviews here, we see a relaunch of the series.... It is beyond question that these two further volumes, like the others, should be in every library." (Angewandte Chemie International Edition, Vol. 42, No 13, April 4, 2003) "..the first volume in the relaunch of this extraordinarily useful but temporarily dormant series...Denmark has stepped forward to take on editorial duties, and he has done a splendid job...this volume belongs in the library of every college and university where organic chemistry is taught...a personal copy should be on the shelf of every scientist who is working in one or more of the areas covered and in the personal library of any professor who teaches advanced level courses..." (Journal of the American Chemical Society, Vol. 125, No. 28)Table of ContentsMolecular Chirality (K. Mislow). Stereoselective Reactions with Catalytic Antibodies (D. Hilvert). Stereoelectronic Effects of the Group 4 Metal Substituents in Organic Chemistry (J. White & C. Clark). Asymmetric Catalysis with Chiral Lanthanoid Complexes (M. Shibasaki & H. Sasai). Asymmetric Amplification (D. Fenwick & H. Kagan). Indexes.

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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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