Chemistry Books

Book SynopsisBased on presentations made during the 6th International Symposium on Natural Product Chemistry, this book is divided into two sections. Section A has articles on synthetic routes developed to complex natural products, whilst Section B is a compilation of discoveries of new natural products and their pharmacological properties. There are several chapters in this volume devoted to advances in the quest for improved anticancer agents from natural resources - be they plants, marine organisms or micro-organisms. Additionally, approaches to the development of antimalarial agents are reviewed, as are strategies for cancer chemopreventive agents.Table of ContentsPart 1 Open chain 1,3-stereocontrol: synthetic studies on anti-tumor alkaloids; synthetic studies in the alkaloid field - synthesis of epibatidine; synthetic studies on antitumor antibiotics and enzyme inhibitors; epoxy sulfonate pyranoses, valuable intermediates in carbohydrate syntheses. Part 2 Recent studies on biologically active natural products: novel strategies for the discovery of plant-derived anticancer agents; discovery and characterization of natural product cancer chemopreventive agents; logical approach to structure elucidation of natural compounds; new natural products from indigenous medicinal plants; bioactive compounds fom the leaves and pods of moringa oleifera; new alkaloids and biological activities of Turkish amaryllidiceae plants; malarial vaccine candidate - the nature of the carbohydrate-peptide linkage in the 42-53 KDA glycoprotein; effect of the imidazoline compounds on sympathomimetic responses and its pharmacological implications. (Part contents).

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Book SynopsisMentioned as the second prize category in his will, Chemistry was the most important science for Alfred Nobel's own work. The development of Nobel's inventions as well as the industrial processes he employed were based upon chemical knowledge. This volume is a collection of the Nobel lectures delivered by the Nobel laureates, together with their biographies and the presentation speeches for the period 2011-2015. Each Nobel lecture is based on the work for which the laureate was awarded the Nobel Prize.List of Nobel laureates and their award citations:(2011) 'for mechanistic studies of DNA repair'.

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Book SynopsisThis book is a graphic introduction to how chemistry developed, from ancient times to now. Led by cartoon host, Ben Zene — with occasional interjections by eccentric Greek philosopher Democritus — readers learn about ancient Greek and Chinese elements, alchemists, and the development of chemistry as we know it today, from Robert Boyle and Antoine Lavoisier, from Elizabeth Fulhame and John Dalton, to Jöns Jakob Berzelius and Friedrich Wöhler, to Rosalind Franklin, Linus Pauling, and Mario Molina. The book delves into topics like nanochemistry, environmental chemistry, and how the structure of atoms and molecules was uncovered, all with good humor, bright colors, and lively drawings. There are occasional sidebars on chemical-related history and the arts, and factoids such as how President of the USA Herbert Hoover and President of Israel Chaim Weizmann influenced chemistry, how personal politics may have denied Gilbert Lewis the Nobel Prize, a Japanese tale of intrigue mingling with chemistry, and which chemist was the first living person to have an element named for him.Related Link(s)

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Book SynopsisDynamics and Transport in Macromolecular Networks Comprehensive knowledge on concepts and experimental advancement, as well as state-of-the-art computational tools and techniques for simulation and theory Dynamics and Transport in Macromolecular Networks: Theory, Modeling, and Experiments provides a unique introduction to the currently emerging, highly interdisciplinary field of those transport processes that exhibit various dynamic patterns and even anomalous behaviors of dynamics, investigating concepts and experimental advancement, as well as state-of-the-art computational tools and techniques for the simulation of macromolecular networks and the transport behavior in them. The detailed text begins with discussions on the structural organization of various macromolecular networks, then moves on to review and consolidate the latest research advances and state-of-the-art tools and techniques for the experimental and theoretical studies of the transport in macromolecular networks. In so doing, the text extracts and emphasizes common principles and research advancement from many different disciplines while providing up-to-date coverage of this new field of research. Written by highly experienced and internationally renowned specialists in various disciplines, such as polymer, soft matter, chemistry, biophysics, and more, Dynamics and Transport in Macromolecular Networks covers sample topics such as: Modeling (visco)elasticity macromolecular and biomacromolecular networks, covering statistical and elastic models and permanent biomacromolecular networks Focus on controlled degradation in modeling reactive hydrogels, covering mesoscale modeling of reactive polymer networks and modeling crosslinking due to hydrosilylation reaction Dynamic bonds in associating polymer networks, covering segmental and chain dynamics and phase-separated aggregate dynamics Direct observation of polymer reptation in entangled solutions and junction fluctuations in crosslinked networks, covering tube width fluctuations and dynamic fluctuations of crosslinks A much-needed overview of developments and scientific findings in the transport behaviors in macromolecular networks, Dynamics and Transport in Macromolecular Networks is a highly valuable resource for chemists, physicists, and other scientists and engineers working in fields related to macromolecular network systems, both theoretically and experimentally.Table of ContentsPreface xi 1 Modeling (Visco)elasticity of Macromolecular and Biomacromolecular Networks 1 Fanlong Meng 1.1 Permanent Macromolecular Networks 2 1.1.1 Mechanic Properties of a Single Polymer Chain 2 1.1.2 Statistical Models 3 1.1.3 Phenomenological Models 6 1.2 Permanent Biomacromolecular Networks 7 1.2.1 Elastic Models 8 1.2.2 Nonlinear Elasticity, Stability, and Normal Stress 9 1.3 Transient Macromolecular/Biomacromolecular Networks 12 1.3.1 Theoretical Framework 13 1.3.2 Applications 14 1.4 Outlooks 19 References 19 2 Modeling Reactive Hydrogels: Focus on Controlled Degradation 25 Vaibhav Palkar and Olga Kuksenok 2.1 Introduction 25 2.2 Mesoscale Modeling of Reactive Polymer Networks 26 2.2.1 Introducing Dissipative Particle Dynamics Approach for Reactive Polymer Networks 26 2.2.2 Addressing Unphysical Crossing of Polymer Bonds in DPD Along with Reactions 28 2.2.3 Modeling Cross-linking Due to Hydrosilylation Reaction 29 2.2.4 Mesoscale Modeling of Degradation and Erosion 32 2.3 Continuum Modeling of Reactive Hydrogels 39 2.3.1 Modeling Chemo- and Photo-Responsive Reactive Hydrogels 39 2.3.2 Continuum Modeling of Degradation of Polymer Network 40 2.4 Conclusions 42 Acknowledgments 43 References 43 3 Dynamic Bonds in Associating Polymer Networks 53 Jiayao Chen, Xiao Zhao, and Peng-Fei Cao 3.1 Introduction of Dynamic Bonds 53 3.1.1 Dynamic Covalent Bonds 53 3.1.2 Dynamic Noncovalent Bonds 55 3.2 Physical Insight of Dynamic Bonds 57 3.2.1 Segmental and Chain Dynamics 57 3.2.2 Phase-Separated Aggregate Dynamics 60 3.3 Properties and Applications 65 3.3.1 Gas Separation 66 3.3.2 Adhesives and Additives 70 3.3.3 3D Printing 73 3.3.4 Polymer Electrolytes 74 3.4 Conclusion 78 References 78 4 Direct Observation of Polymer Reptation in Entangled Solutions and Junction Fluctuations in Cross-linked Networks 83 Fengxiang Zhou and Lingxiang Jiang 4.1 Introduction 83 4.2 Reptation in Entangled Solutions 84 4.2.1 Direct Confirmation of the Reptation Model 86 4.2.2 Tube Width Fluctuations 88 4.2.3 Dependence of Tube Width on Chain Position 89 4.2.4 Tube Width under Shear 89 4.2.5 Interactions Between Reptating Polymer Chains 90 4.3 Dynamic Fluctuations of Cross-links 92 4.3.1 Dynamics Probed by Neutron Scattering 93 4.3.2 Dynamics Probed by Direct Imaging 94 4.4 Conclusion 98 Acknowledgments 98 Conflict of Interest 98 References 98 5 Recent Progress of Hydrogels in Fabrication of Meniscus Scaffolds 101 Chuanchuan Fan, Ziyang Xu, and Wenguang Liu 5.1 Introduction 101 5.2 Microstructure and Mechanical Properties of Meniscus 102 5.2.1 Meniscus Anatomy, Biochemical Content, and Cells 102 5.2.2 Biomechanical Properties of the Meniscus 104 5.3 Biomaterial Requirements for Constructing Meniscal Scaffolds 105 5.4 Hydrogel-Based Meniscus Scaffolds 106 5.4.1 Providing Matrix for Cell Growth and Biomacromolecules Delivery 106 5.4.1.1 Injectable Hydrogel-Based Meniscus Tissue-Engineering Scaffolds 107 5.4.1.2 High Strength and Biodegradable Hydrogel-Based Meniscus Scaffolds 109 5.4.1.3 3D-Printed Polymer/Hydrogel Composite Tissue-Engineering Scaffolds 109 5.4.2 Providing Load-Bearing Capability 114 5.4.2.1 Polyvinyl Alcohol (PVA) Hydrogel-Based Meniscus Scaffolds 115 5.4.2.2 Poly(N-acryloyl glycinamide) (PNAGA) Hydrogel-Based Meniscus Scaffolds 117 5.4.2.3 Poly(N-acryloylsemicarbazide) (PNASC) Hydrogel-Based Meniscus Scaffold 119 5.4.2.4 Other Systems 120 5.5 Mimicking Microstructure: The Key to Constructing the Next-Generation Meniscus Scaffolds 122 5.6 Conclusion 123 References 124 6 Strong, Tough, and Fast-Recovery Hydrogels 133 BinXueandYiCao 6.1 Current Progress on Strong and Tough Hydrogels 133 6.2 Polymer-Supramolecular Double-Network Hydrogels 136 6.3 Hybrid Networks with Peptide-Metal Complexes 137 6.4 Hydrogels Cross-Linked with Hierarchically Assembled Peptide Structures 139 6.5 Outlook 140 References 141 7 Diffusio-Mechanical Theory of Polymer Network Swelling 149 Zhaoyu Ding, Peihan Lyu, and Xingkun Man 7.1 Introduction 149 7.2 Swelling Model 153 7.2.1 General Theoretical Framework 156 7.2.1.1 Spherical Gel 156 7.2.1.2 Cylindrical Gel 157 7.2.1.3 Disk-Shaped Gel 157 7.2.2 Diffusio-Mechanical Model for Small Deformation 158 7.2.2.1 Spherical Gel 158 7.2.2.2 Cylindrical Gel 162 7.2.2.3 Disk-Shaped Gel 164 7.3 Results 166 7.4 Perspective 169 7.5 Conclusion 171 Acknowledgments 172 References 172 8 Theoretical and Computational Perspective on Hopping Diffusion of Nanoparticles in Cross-linked Polymer Networks 175 Ting Ge 8.1 Introduction 175 8.2 2010s’ Theories of Nanoparticle Hopping Diffusion 176 8.2.1 Scaling Theory by Cai, Paniukov, and Rubinstein 176 8.2.1.1 Confinement by Network as Attachment to Virtual Chains 177 8.2.1.2 Hopping Diffusion as Successive Individual Hopping Events 178 8.2.1.3 Beyond Homogeneous, Entanglement-Free, and Dry Cross-linked Networks 180 8.2.2 Microscopic Theory by Dell and Schweizer 182 8.3 Recent Computational and Theoretical Work 183 8.3.1 Evaluating Cai–Paniukov–Rubinstein and Dell–Schweizer Theories by Simulations 183 8.3.2 Exploring New Aspects of Cross-linked Networks – Stiffness and Geometry 185 8.4 Open Questions and Future Research Directions 189 8.4.1 Network Strands with Nonlinear Architectures 189 8.4.2 Sticky and Polymer-Tethered Nanoparticles 191 8.4.3 Nanoparticles with Anisotropic Shape 191 8.4.4 Active Nanoparticles – Nonequilibrium Effects 192 8.5 Concluding Remarks 193 Acknowledgments 193 References 194 9 Molecular Dynamics Simulations of the Network Strand Dynamics and Nanoparticle Diffusion in Elastomers 199 Yulong Chen and Jun Liu 9.1 Introduction 199 9.2 Structures and Dynamics of Model Elastomer Networks 200 9.2.1 Randomly Cross-linked Elastomer Networks 200 9.2.1.1 Network Models and Simulation Methodology 201 9.2.1.2 Network Topology 202 9.2.1.3 Effect of Cross-link Density on Network Dynamics 204 9.2.1.4 Effect of Cross-link Distribution on Network Dynamics 206 9.2.1.5 Effect of Temperature on Network Dynamics 208 9.2.2 End-linked Elastomer Networks 210 9.2.2.1 Network Models and Simulation Methodology 210 9.2.2.2 Network Topology 211 9.2.2.3 Network Dynamics 212 9.3 Diffusion Dynamics of Nanoparticles in Elastomers: Melts and Networks 214 9.3.1 Diffusion of Nanoparticles in Elastomer Melts 215 9.3.1.1 Models and Simulation Methodology 215 9.3.1.2 Size Effect on Nanoparticle Diffusion 216 9.3.1.3 Effect of Surface Grating on Nanoparticle Diffusion 218 9.3.1.4 Nanoparticle Diffusion in Bottlebrush Elastomers 223 9.3.2 Diffusion of Nanoparticles in Elastomer Networks 227 9.3.2.1 Models and Simulation Methodology 227 9.3.2.2 Size Effect on Nanoparticle Diffusion 228 9.3.2.3 Nanoparticle Diffusion in Attractive Networks 232 9.4 Conclusions 236 Acknowledgments 238 References 239 10 Experimental and Theoretical Studies of Transport of Nanoparticles in Mucosal Tissues 245 Falin Tian and Xinghua Shi 10.1 Introduction 245 10.2 Enhancing Diffusivity of Deformable Particles to Overcome Mucus Barriers Via Adjusting Their Rigidity 248 10.2.1 The Preparation of the Hybrid NPs with Various Rigidities 249 10.2.2 The Diffusivity of Hybrid NPs with Different Rigidity in Mucus 250 10.2.3 The Interaction Between NPs with Different Rigidity and Mucus Network 252 10.2.4 The Theoretical Model to Describe the Diffusion Behavior of Deformable Nanoparticles in Adhesion Network 255 10.2.4.1 Shape Distribution of NPs 256 10.2.4.2 Diffusion Model 258 10.2.5 Summary 260 10.3 The Effect of the Shape on the Diffusivity of NPs in Mucus 261 10.3.1 The Diffusion Behaviors of NPs with Various Shapes in Mucus 261 10.3.2 The Diffusion Mechanisms of NPs with Different Shape in Biological Hydrogels 263 10.3.3 Theoretical Model of Diffusion of Rod-Like Nanoparticles in Polymer Networks 265 10.3.3.1 Nonadhesive Diffusion Model 265 10.3.3.2 Adhesive Diffusion Model 268 10.3.4 The Effect of the Surface Polyethylene Glycols (PEGs) Distribution on the Diffusivity of Rod-Like NPs 269 10.3.5 Summary 272 10.4 Conclusion and Outlook 272 References 274 11 Physical Attributes of Nanoparticle Transport in Macromolecular Networks: Flexibility, Topology, and Entropy 281 Xiaobin Dai, Xuanyu Zhang, Lijuan Gao, Yuming Wang, and Li-Tang Yan 11.1 Introduction 281 11.2 Effects of the Chain Flexibility of Strands 282 11.2.1 Dynamical Heterogeneity of a Semiflexible Network 283 11.2.2 Nonmonotonic Feature 284 11.2.3 Validation by MC Simulations and Experimental Data 287 11.3 Effects of Network Topology 288 11.3.1 Analytical Model for Free Energy Landscape 289 11.3.2 Network Topology and Free Energy Landscape 289 11.3.3 Topology-Dictated Scaling Regimes of Free Energy Change 291 11.3.4 Topology-Mediated Dynamical Regimes 294 11.4 Summary and Outlook 295 Acknowledgments 296 References 296 Index 299

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Book SynopsisTable of Contents1 A Review of General Chemistry: Electrons, Bonds, and Molecular Properties 1 1.1 Introduction to Organic Chemistry 2 1.2 The Structural Theory of Matter 3 1.3 Electrons, Bonds, and Lewis Structures 4 1.4 Identifying Formal Charges 7 1.5 Induction and Polar Covalent Bonds 8 1.6 Reading Bond- Line Structures 11 1.7 Atomic Orbitals 14 1.8 Valence Bond Theory 17 1.9 Molecular Orbital Theory 18 1.10 Hybridized Atomic Orbitals 20 1.11 Predicting Molecular Geometry: VSEPR Theory 26 1.12 Dipole Moments and Molecular Polarity 30 1.13 Intermolecular Forces and Physical Properties 33 WorldLinks Biomimicry and Gecko Feet 37 BioLinks Drug- Receptor Interactions 38 1.14 Solubility 39 BioLinks Propofol: The Importance of Drug Solubility 40 Review of Concepts and Vocabulary • SkillBuilder Review Practice Problems • Integrated Problems • Challenge Problems 2 Molecular Representations 49 2.1 Molecular Representations 50 2.2 Bond- Line Structures 52 2.3 Identifying Functional Groups 54 BioLinks Marine Natural Products 55 2.4 Carbon Atoms with Formal Charges 57 2.5 Identifying Lone Pairs 57 2.6 Three- Dimensional Bond- Line Structures 60 BioLinks The Opioids 61 2.7 Introduction to Resonance 62 2.8 Curved Arrows 64 2.9 Formal Charges in Resonance Structures 66 2.10 Drawing Resonance Structures via Pattern Recognition 68 2.11 Assessing the Relative Importance of Resonance Structures 73 2.12 The Resonance Hybrid 77 2.13 Delocalized and Localized Lone Pairs 79 Review of Concepts and Vocabulary • SkillBuilder Review Practice Problems • Integrated Problems • Challenge Problems 3 Acids and Bases 91 3.1 Introduction to Brønsted- Lowry Acids and Bases 92 3.2 Flow of Electron Density: Curved- Arrow Notation 92 BioLinks Antacids and Heartburn 94 3.3 Brønsted- Lowry Acidity: Quantitative Perspective 95 BioLinks Drug Distribution and pK a 101 3.4 Brønsted- Lowry Acidity: Qualitative Perspective 102 3.5 Brønsted- Lowry Acidity: Assessing the Relative Acidity of Cationic Acids 113 3.6 Position of Equilibrium and Choice of Reagents 118 3.7 Leveling Effect 121 3.8 Solvating Effects 122 3.9 Counterions 123 WorldLinks Baking Soda versus Baking Powder 123 3.10 Lewis Acids and Bases 124 Review of Concepts and Vocabulary • SkillBuilder Review Practice Problems • Integrated Problems • Challenge Problems 4 Alkanes and Cycloalkanes 137 4.1 Introduction to Alkanes 138 4.2 Nomenclature of Alkanes 138 WorldLinks Pheromones: Chemical Messengers 142 BioLinks Naming Drugs 150 4.3 Constitutional Isomers of Alkanes 151 4.4 Relative Stability of Isomeric Alkanes 152 4.5 Sources and Uses of Alkanes 153 WorldLinks An Introduction to Polymers 155 4.6 Drawing Newman Projections 155 4.7 Conformational Analysis of Ethane and Propane 157 4.8 Conformational Analysis of Butane 159 BioLinks Drugs and Their Conformations 163 4.9 Cycloalkanes 163 BioLinks Cyclopropane as an Inhalation Anesthetic 165 4.10 Conformations of Cyclohexane 166 4.11 Drawing Chair Conformations 167 4.12 Monosubstituted Cyclohexane 169 4.13 Disubstituted Cyclohexane 171 4.14 cis-trans Stereoisomerism 175 4.15 Polycyclic Systems 176 Review of Concepts and Vocabulary • SkillBuilder Review Practice Problems • Integrated Problems • Challenge Problems 5 Stereoisomerism 187 5.1 Overview of Isomerism 188 5.2 Introduction to Stereoisomerism 189 WorldLinks The Sense of Smell 194 5.3 Designating Configuration Using the Cahn-Ingold-Prelog System 194 BioLinks Chiral Drugs 199 5.4 Optical Activity 200 5.5 Stereoisomeric Relationships: Enantiomers and Diastereomers 206 5.6 Symmetry and Chirality 209 5.7 Fischer Projections 213 5.8 Conformationally Mobile Systems 215 5.9 Chirality without a Chiral Center 216 5.10 Resolution of Racemic Mixtures 217 5.11 Asymmetric Synthesis: Stereoselective and Stereospecific Reactions 219 Review of Concepts and Vocabulary • SkillBuilder Review Practice Problems • Integrated Problems • Challenge Problems 6 Chemical Reactivity and Mechanisms 229 6.1 Enthalpy 230 6.2 Entropy 233 6.3 Gibbs Free Energy 235 WorldLinks Explosives 236 WorldLinks Do Living Organisms Violate the Second Law of Thermodynamics? 238 6.4 Equilibria 238 6.5 Kinetics 240 BioLinks Nitroglycerin: An Explosive with Medicinal Properties 243 WorldLinks Beer Making 244 6.6 Energy Diagrams 245 6.7 Nucleophiles and Electrophiles 248 6.8 Mechanisms and Arrow Pushing 252 6.9 Combining the Patterns of Arrow Pushing 257 6.10 Drawing Curved Arrows 259 6.11 Carbocation Rearrangements 262 6.12 Reversible and Irreversible Reaction Arrows 264 Review of Concepts and Vocabulary • SkillBuilder Review Practice Problems • Integrated Problems • Challenge Problems 7 Substitution Reactions 277 7.1 Introduction to Substitution Reactions 278 7.2 Alkyl Halides 279 7.3 Possible Mechanisms for Substitution Reactions 283 7.4 The S N 2 Mechanism 285 BioLinks Pharmacology and Drug Design 291 7.5 Nucleophilic Strength in S N 2 Reactions 293 BioLinks S N 2 Reactions in Biological Systems—Methylation 293 7.6 The S N 1 Mechanism 295 7.7 Solvent Effects in Substitution Reactions 301 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems • Integrated Problems Challenge Problems 8 Alkenes: Structure and Preparation via Elimination Reactions 313 8.1 Introduction to Elimination Reactions 314 8.2 Stereoisomerism in Alkenes 314 BioLinks Phototherapy Treatment for Neonatal Jaundice 317 8.3 Stability of Alkenes and Cycloalkenes 319 8.4 Possible Mechanisms for Elimination Reactions 321 8.5 The E2 Mechanism 323 8.6 Regiochemical and Stereochemical Outcomes for E2 Reactions 325 8.7 The E1 Mechanism 335 8.8 Predicting Products: Substitution vs. Elimination 342 8.9 Substitution and Elimination Reactions with Other Substrates 348 8.10 Synthesis Strategies – Substitution and Elimination 352 BioLinks Radiolabeled Compounds in Diagnostic Medicine 356 SpecialTopic Kinetic Isotope Effects 361 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 9 Addition Reactions of Alkenes 371 9.1 Introduction to Addition Reactions 372 9.2 Alkenes in Nature and in Industry 373 WorldLinks Pheromones to Control Insect Populations 373 9.3 Nomenclature of Alkenes 374 9.4 Addition vs. Elimination: A Thermodynamic Perspective 376 9.5 Hydrohalogenation 377 WorldLinks Cationic Polymerization and Polystyrene 384 9.6 Acid-Catalyzed Hydration 385 9.7 Oxymercuration-Demercuration 389 9.8 Hydroboration-Oxidation 390 9.9 Catalytic Hydrogenation 396 WorldLinks Partially Hydrogenated Fats and Oils 401 9.10 Halogenation and Halohydrin Formation 402 9.11 Anti Dihydroxylation 406 9.12 Syn Dihydroxylation 409 9.13 Oxidative Cleavage 411 9.14 Predicting the Products of an Addition Reaction 413 9.15 Synthesis Strategies 415 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 10 Alkynes 431 10.1 Introduction to Alkynes 432 BioLinks The Role of Molecular Rigidity 434 WorldLinks Conducting Organic Polymers 435 10.2 Nomenclature of Alkynes 435 10.3 Acidity of Acetylene and Terminal Alkynes 437 10.4 Preparation of Alkynes 440 10.5 Reduction of Alkynes 442 10.6 Hydrohalogenation of Alkynes 445 10.7 Hydration of Alkynes 447 10.8 Halogenation of Alkynes 453 10.9 Ozonolysis of Alkynes 453 10.10 Alkylation of Terminal Alkynes 454 10.11 Synthesis Strategies 456 Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 11 Radical Reactions 467 11.1 Radicals 468 11.2 Common Patterns in Radical Mechanisms 473 11.3 Chlorination of Methane 476 11.4 Thermodynamic Considerations for Halogenation Reactions 480 11.5 Selectivity of Halogenation 482 11.6 Stereochemistry of Halogenation 485 11.7 Allylic Bromination 487 11.8 Atmospheric Chemistry and the Ozone Layer 490 WorldLinks Fighting Fires with Chemicals 492 11.9 Autooxidation and Antioxidants 493 BioLinks Why Is an Overdose of Acetaminophen Fatal? 495 11.10 Radical Addition of HBr: Anti-Markovnikov Addition 496 11.11 Radical Polymerization 500 11.12 Radical Processes in the Petrochemical Industry 502 11.13 Halogenation as a Synthetic Technique 502 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 12 Systematic Approach to Synthesis 511 12.1 One-Step Syntheses 512 12.2 Functional Group Transformations 513 12.3 Reactions That Change the Carbon Skeleton 517 BioLinks Vitamins 519 12.4 How to Approach a Synthesis Problem 520 BioLinks The Total Synthesis of Vitamin B 12 524 12.5 Multi- Step Synthesis and Retrosynthetic Analysis 526 WorldLinks Retrosynthetic Analysis 531 12.6 Green Chemistry 531 12.7 Practical Tips for Increasing Proficiency 532 BioLinks Total Synthesis of Taxol 533 Review of Concepts and Vocabulary • SkillBuilder Review Practice Problems • Integrated Problems • Challenge Problems Review of Reactions • 13 Alcohols and Phenols 541 13.1 Structure and Properties of Alcohols 542 BioLinks Chain Length as a Factor in Drug Design 546 13.2 Acidity of Alcohols and Phenols 547 13.3 Preparation of Alcohols via Substitution or Addition 550 13.4 Preparation of Alcohols via Reduction 551 13.5 Preparation of Diols 558 WorldLinks Antifreeze 559 13.6 Preparation of Alcohols via Grignard Reagents 559 13.7 Protection of Alcohols 564 13.8 Preparation of Phenols 565 13.9 Reactions of Alcohols: Substitution and Elimination 566 BioLinks Drug Metabolism 569 13.10 Reactions of Alcohols: Oxidation 571 13.11 Biological Redox Reactions 575 BioLinks Biological Oxidation of Methanol and Ethanol 577 13.12 Oxidation of Phenol 577 13.13 Synthesis Strategies 579 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 14 Ethers and Epoxides; Thiols and Sulfides 597 14.1 Introduction to Ethers 598 14.2 Nomenclature of Ethers 598 14.3 Structure and Properties of Ethers 600 BioLinks Ethers as Inhalation Anesthetics 601 14.4 Crown Ethers 602 WorldLinks Chelating Agents in the Food Industry and in Medicine 604 14.5 Preparation of Ethers 605 14.6 Reactions of Ethers 608 14.7 Nomenclature of Epoxides 611 BioLinks Epothilones as Novel Anticancer Agents 612 14.8 Preparation of Epoxides 612 BioLinks Active Metabolites and Drug Interactions 615 14.9 Enantioselective Epoxidation 615 14.10 Ring- Opening Reactions of Epoxides 617 WorldLinks Ethylene Oxide as a Sterilizing Agent for Sensitive Medical Equipment 620 BioLinks Cigarette Smoke and Carcinogenic Epoxides 624 14.11 Thiols and Sulfides 625 14.12 Synthesis Strategies Involving Epoxides 629 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 15 Infrared Spectroscopy and Mass Spectrometry 647 15.1 Introduction to Spectroscopy 648 WorldLinks Microwave Ovens 650 15.2 IR Spectroscopy 650 BioLinks IR Thermal Imaging for Cancer Detection 651 15.3 Signal Characteristics: Wavenumber 652 15.4 Signal Characteristics: Intensity 657 WorldLinks IR Spectroscopy for Testing Blood Alcohol Levels 659 15.5 Signal Characteristics: Shape 659 15.6 Analyzing an IR Spectrum 663 15.7 Using IR Spectroscopy to Distinguish between Two Compounds 668 15.8 Introduction to Mass Spectrometry 669 WorldLinks Mass Spectrometry for Detecting Explosives 671 15.9 Analyzing the (M) +• Peak 672 15.10 Analyzing the (M+1) +• Peak 673 15.11 Analyzing the (M+2) +• Peak 675 15.12 Analyzing the Fragments 677 15.13 High- Resolution Mass Spectrometry 680 15.14 Gas Chromatography– Mass Spectrometry 682 15.15 Liquid Chromatography–Mass Spectrometry 682 15.16 Mass Spectrometry of Large Biomolecules 683 WorldLinks Medical Applications of Mass Spectrometry 683 15.17 Hydrogen Deficiency Index: Degrees of Unsaturation 684 Review of Concepts and Vocabulary • SkillBuilder Review Practice Problems • Integrated Problems • Challenge Problems 16 Nuclear Magnetic Resonance Spectroscopy 695 16.1 Introduction to NMR Spectroscopy 696 16.2 Acquiring a 1 H NMR Spectrum 698 16.3 Characteristics of a 1 H NMR Spectrum 699 16.4 Number of Signals 700 16.5 Chemical Shift 706 16.6 Integration 713 16.7 Multiplicity 716 16.8 Drawing the Expected 1 H NMR Spectrum of a Compound 724 16.9 Using 1 H NMR Spectroscopy to Distinguish between Compounds 726 BioLinks Detection of Impurities in Heparin Sodium Using 1 H NMR Spectroscopy 728 16.10 Analyzing a 1 H NMR Spectrum 729 16.11 Acquiring a 13 C NMR Spectrum 732 16.12 Chemical Shifts in 13 C NMR Spectroscopy 732 16.13 DEPT 13 C NMR Spectroscopy 735 BioLinks Magnetic Resonance Imaging (MRI) 738 Review of Concepts and Vocabulary • SkillBuilder Review Practice Problems • Integrated Problems • Challenge Problems 17 Conjugated Pi Systems and Pericyclic Reactions 749 17.1 Classes of Dienes 750 17.2 Conjugated Dienes 751 17.3 Molecular Orbital Theory 753 17.4 Electrophilic Addition 757 17.5 Thermodynamic Control vs. Kinetic Control 760 WorldLinks Natural and Synthetic Rubbers 763 17.6 An Introduction to Pericyclic Reactions 764 17.7 Diels–Alder Reactions 765 17.8 MO Description of Cycloadditions 771 17.9 Electrocyclic Reactions 774 17.10 Sigmatropic Rearrangements 779 BioLinks The Photoinduced Biosynthesis of Vitamin D 781 17.11 Other Pericyclic Reactions 782 17.12 UV-Vis Spectroscopy 784 WorldLinks Sunscreens 788 17.13 Photoreductions and Photorearrangements 788 17.14 Color 792 WorldLinks Bleach 792 17.15 Chemistry of Vision 793 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 18 Aromatic Compounds 803 18.1 Introduction to Aromatic Compounds 804 WorldLinks What Is Coal? 805 18.2 Nomenclature of Benzene Derivatives 805 18.3 Structure of Benzene 808 18.4 Stability of Benzene 809 WorldLinks Molecular Cages 813 18.5 Aromatic Compounds Other Than Benzene 816 BioLinks The Development of Nonsedating Antihistamines 821 18.6 Reactions at the Benzylic Position 823 18.7 Reduction of Benzene and Its Derivatives 828 18.8 Spectroscopy of Aromatic Compounds 830 WorldLinks Buckyballs and Nanotubes 833 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 19 Aromatic Substitution Reactions 843 19.1 Introduction to Electrophilic Aromatic Substitution 844 19.2 Halogenation 844 BioLinks Halogenation in Drug Design 847 19.3 Sulfonation 848 WorldLinks What Are Those Colors in Fruity Pebbles? 849 19.4 Nitration 850 BioLinks The Discovery of Prodrugs 851 19.5 Friedel–Crafts Alkylation 852 19.6 Friedel–Crafts Acylation 855 19.7 Activating Groups 856 19.8 Deactivating Groups 860 19.9 Halogens: The Exception 862 19.10 Determining the Directing Effects of a Substituent 863 19.11 Multiple Substituents 867 19.12 Synthesis Strategies 872 19.13 Nucleophilic Aromatic Substitution 878 19.14 Elimination-Addition 880 19.15 Identifying the Mechanism of an Aromatic Substitution Reaction 882 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 20 Aldehydes and Ketones 895 20.1 Introduction to Aldehydes and Ketones 896 20.2 Nomenclature 897 20.3 Preparation of Aldehydes and Ketones: A Review 899 20.4 Introduction to Nucleophilic Addition Reactions 900 20.5 Oxygen Nucleophiles 903 BioLinks Acetals as Prodrugs 909 20.6 Nitrogen Nucleophiles 911 WorldLinks Beta- Carotene and Vision 915 20.7 Hydrolysis of Acetals, Imines, and Enamines 919 BioLinks Prodrugs 922 20.8 Sulfur Nucleophiles 922 20.9 Hydrogen Nucleophiles 923 20.10 Carbon Nucleophiles 924 WorldLinks Organic Cyanide Compounds in Nature 927 20.11 Baeyer– Villiger Oxidation of Aldehydes and Ketones 933 20.12 Synthesis Strategies 935 20.13 Spectroscopic Analysis of Aldehydes and Ketones 938 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 21 Carboxylic Acids and Their Derivatives 951 21.1 Introduction to Carboxylic Acids 952 21.2 Nomenclature of Carboxylic Acids 952 21.3 Structure and Properties of Carboxylic Acids 954 21.4 Preparation of Carboxylic Acids 957 21.5 Reactions of Carboxylic Acids 958 21.6 Introduction to Carboxylic Acid Derivatives 959 BioLinks Sedatives 961 21.7 Reactivity of Carboxylic Acid Derivatives 963 21.8 Preparation and Reactions of Acid Chlorides 970 21.9 Preparation and Reactions of Acid Anhydrides 975 BioLinks How Does Aspirin Work? 977 21.10 Preparation of Esters 978 21.11 Reactions of Esters 979 WorldLinks How Soap Is Made 980 BioLinks Esters as Prodrugs 981 21.12 Preparation and Reactions of Amides 984 WorldLinks Polyesters and Polyamides 985 BioLinks Beta-Lactam Antibiotics 988 21.13 Preparation and Reactions of Nitriles 989 21.14 Synthesis Strategies 992 21.15 Spectroscopy of Carboxylic Acids and Their Derivatives 997 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 22 Alpha Carbon Chemistry: Enols and Enolates 1009 22.1 Introduction to Alpha Carbon Chemistry: Enols and Enolates 1010 22.2 Alpha Halogenation of Enols and Enolates 1017 22.3 Aldol Reactions 1022 WorldLinks Muscle Power 1025 22.4 Claisen Condensations 1033 22.5 Alkylation of the Alpha Position 1035 22.6 Conjugate Addition Reactions 1044 BioLinks Glutathione Conjugation and Biochemical Michael Reactions 1046 22.7 Synthesis Strategies 1050 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 23 Amines 1067 23.1 Introduction to Amines 1068 BioLinks Drug Metabolism Studies 1069 23.2 Nomenclature of Amines 1069 23.3 Properties of Amines 1072 BioLinks Fortunate Side Effects 1073 WorldLinks Chemical Warfare Among Ants 1077 23.4 Preparation of Amines: A Review 1078 23.5 Preparation of Amines via Substitution Reactions 1079 23.6 Preparation of Amines via Reductive Amination 1082 23.7 Synthesis Strategies 1084 23.8 Acylation of Amines 1087 23.9 Hofmann Elimination 1088 23.10 Reactions of Amines with Nitrous Acid 1091 23.11 Reactions of Aryl Diazonium Ions 1093 23.12 Nitrogen Heterocycles 1097 BioLinks H 2 -Receptor Antagonists and the Development of Cimetidine 1098 23.13 Spectroscopy of Amines 1100 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 24 Introduction to Organometallic Compounds 1113 24.1 General Properties of Organometallic Compounds 1114 24.2 Organolithium and Organomagnesium Compounds 1115 24.3 Lithium Dialkyl Cuprates (Gilman Reagents) 1118 24.4 The Simmons–Smith Reaction and Carbenoids 1122 24.5 Stille Coupling 1125 24.6 Suzuki Coupling 1131 24.7 Negishi Coupling 1136 24.8 The Heck Reaction 1141 24.9 Sonogashira Coupling 1146 24.10 Hiyama Coupling 1151 24.11 Alkene Metathesis 1154 WorldLinks Improving Biodiesel via Alkene Metathesis 1159 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 25 Carbohydrates 1175 25.1 Introduction to Carbohydrates 1176 25.2 Classification of Monosaccharides 1176 25.3 Configuration of Aldoses 1179 25.4 Configuration of Ketoses 1180 25.5 Cyclic Structures of Monosaccharides 1182 25.6 Reactions of Monosaccharides 1189 25.7 Disaccharides 1196 BioLinks Lactose Intolerance 1199 WorldLinks Artificial Sweeteners 1200 25.8 Polysaccharides 1201 25.9 Amino Sugars 1202 25.10 N-Glycosides 1203 BioLinks Aminoglycoside Antibiotics 1204 BioLinks Erythromycin Biosynthesis 1208 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 26 Amino Acids, Peptides, and Proteins 1217 26.1 Introduction to Amino Acids, Peptides, and Proteins 1218 26.2 Structure and Properties of Amino Acids 1219 WorldLinks Nutrition and Sources of Amino Acids 1221 WorldLinks Forensic Chemistry and Fingerprint Detection 1225 26.3 Amino Acid Synthesis 1226 26.4 Structure of Peptides 1230 BioLinks Polypeptide Antibiotics 1235 26.5 Sequencing a Peptide 1236 26.6 Peptide Synthesis 1239 26.7 Protein Structure 1247 BioLinks Diseases Caused by Misfolded Proteins 1250 26.8 Protein Function 1250 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 27 Lipids 1261 27.1 Introduction to Lipids 1262 27.2 Waxes 1263 27.3 Triglycerides 1263 27.4 Reactions of Triglycerides 1267 WorldLinks Soaps Versus Synthetic Detergents 1271 27.5 Phospholipids 1275 BioLinks Polyether Antibiotics 1278 27.6 Steroids 1279 BioLinks Cholesterol and Heart Disease 1282 BioLinks Anabolic Steroids and Competitive Sports 1284 27.7 Prostaglandins 1285 BioLinks NSAIDs and COX-2 Inhibitors 1286 27.8 Terpenes 1287 Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems 28 Synthetic Polymers* 28.1 Introduction to Synthetic Polymers 28.2 Nomenclature of Synthetic Polymers 28.3 Copolymers 28.4 Polymer Classification by Reaction Type 28.5 Polymer Classification by Mode of Assembly 28.6 Polymer Classification by Structure 28.7 Polymer Classification by Properties WorldLinks Safety Glass and Car Windshields 28.8 Polymer Recycling Review of Reactions • Review of Concepts and Vocabulary SkillBuilder Review • Practice Problems Integrated Problems • Challenge Problems Appendix A: Nomenclature of Polyfunctional Compounds A1 Appendix B: Multiple Choice Questions A5 Glossary G1 Index I1 Selected Answers*

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Book Synopsis

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Book Synopsis

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Book Synopsis

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Book SynopsisFuturists are certain that humanlike AI is on the horizon, but in fact engineers have no idea how to program human reasoning. AI reasons from statistical correlations across data sets, while common sense is based heavily on conjecture. Erik Larson argues that hyping existing methods will only hold us back from developing truly humanlike AI.Trade ReviewIf you want to know about AI, read this book. For several reasons—most of all because it shows how a supposedly futuristic reverence for Artificial Intelligence retards progress when it denigrates our most irreplaceable resource for any future progress: our own human intelligence. -- Peter ThielLarson worries that we’re making two mistakes at once, defining human intelligence down while overestimating what AI is likely to achieve…Another concern is learned passivity: our tendency to assume that AI will solve problems and our failure, as a result, to cultivate human ingenuity. * Wall Street Journal *Thoughtful…makes a convincing case that artificial general intelligence—machine-based intelligence that matches our own—is beyond the capacity of algorithmic machine learning because there is a mismatch between how humans and machines know what they know…AI can’t account for the qualitative, nonmeasurable, idiosyncratic, messy stuff of life. -- Sue Halpern * New York Review of Books *Artificial intelligence has always inspired outlandish visions, but now Elon Musk and other authorities assure us that those sci-fi visions are about to become reality. Artificial intelligence is going to destroy us, save us, or at the very least radically transform us. In The Myth of Artificial Intelligence, Erik Larson exposes the vast gap between the actual science underlying AI and the dramatic claims being made for it. This is a timely, important, and even essential book. -- John Horgan, author of The End of ScienceErik Larson offers an expansive look at the field of AI, from its early history to recent prophecies about the advent of superintelligent machines. Engaging, clear, and highly informed, The Myth of Artificial Intelligence is a terrific book. -- Oren Etzioni, CEO of the Allen Institute for AIA fantastic tour of AI, at once deeply enlightening and eminently readable, that challenges the overwrought vision of a technology that revolutionizes everything and also threatens our existence. Larson, the thinking person’s tech entrepreneur, explores the philosophical and practical implications of AI as never before and reminds us that wishing for something is not the same as building it. -- Todd C. Hughes, technology executive and former DARPA officialThere are several books out there addressing the trending topic of AI, but Larson’s The Myth of Artificial Intelligence is arguably the best one of them so far…Should be taught in every undergraduate level engineering program. -- Gábor István Bíró * Metascience *A discussion of general human intelligence versus the current state of artificial intelligence, and how progress in a narrowly defined, specialized area (how to play chess) does not necessarily mean we are getting closer to human-like thinking machines. So, take a rain-check on the impending arrival of the robot overlords, that is going to have to wait a while. -- Elizabeth Obee * Towards Data Science *Far and away the best refutation of Kurzweil’s overpromises, but also of the hype pressed by those who have fallen in love with AI’s latest incarnation, which is the combination of big data with machine learning. Just to be clear, Larson is not a contrarian. He does not have a death wish for AI. He is not trying to sabotage research in the area (if anything, he is trying to extricate AI research from the fantasy land it currently inhabits)…Insightful and timely. -- William A. Dembski * Evolution News *Larson’s book is excellent, and tells the story of how successful narrow AI has been in comparison to the failures of strong AI. It also shows us why we have no reason to believe that these failures will turn into successes anytime soon. The Myth of Artificial Intelligence also serves as a warning to be skeptical of the predictions of experts and expresses the importance of having a sound theory to properly practice science. -- Brendan Patrick Purdy * Law & Liberty *Believing in the myth of AI has more serious consequences for our society beyond merely losing sleep over the prospects of a robot uprising. The myth, Larson argues, is negatively affecting research in many fields of science…Comes at an opportune moment—when AI has breached the peak of expectations and is now inching downwards, into the trough of disillusionment. It deflates the hype surrounding the subject and offers coherent arguments against the inevitability and imminence of true machine intelligence. -- Viraj Kulkarni * The Wire (India) *A detailed, wide-ranging excavation of AI’s history and culture, and the limitations of current machine learning, [Larson] argues that there’s basically ‘no good scientific reason’ to believe the [AI] myth…A clever, engaging book that looks closely at the machines we fear could one day destroy us all, and at how our current tools won’t create this future. -- Ellen Broad * Inside Story *Discusses how widely publicized misconceptions about intelligence and inference have led AI research down narrow paths that are limiting innovation and scientific discoveries…Sheds light on the challenges that the field faces today and helps readers to see through the overblown claims about progress toward AGI or singularity. -- Ben Dickson * TechTalks *Lays out a bird’s eye view of the origins and ideas behind current AI methods…Disentangles the hype of AI from what is actually possible with current technology. Even as he sheds light on the gap between the singularity prediction and what machine learning is truly capable of, he emphasizes the significance of the myth. * Perspectives on Science and Christian Faith *

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Book SynopsisA companion to the bestselling book The Elements: A Visual Exploration of Every Known Atom in the Universe, this beautiful photographic card deck features all 118 elements in the periodic table. One element per card appears as a full-size image on the front and fascinating information about the element on the back.The Photographic Card Deck of The Elements is the most detailed, lush, and beautiful set of cards ever produced on the subject of the periodic table. With 126, 5'X5' cards in all, it includes one card for every one of the 118 elements, plus additional cards that explain the arrangement of the periodic table, present the elements sorted by various properties, and suggest activities and uses for the cards. The front side of each card shows a full-size, photographic image of the element, while the back gives scientific information including atomic weight, density, melting and boiling point, valence, and the percent of the element found in the universe, in the Earth's crust, in oceans, and in humans. Graphics show melting/boiling points, density, electron configuration, and atomic radius. A fascinating fact about the element, as well as the date of its discovery, is also included.The cards are perfect for students but also make an excellent gift for a scientist or anyone who enjoys the beauty and diversity of the natural world.

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Book SynopsisStretch yourself to achieve the highest grades, with structured syllabus coverage, varied exam-style questions and annotated sample answers, to help you to build the essential skill set for exam success.- Benefit from expert advice and tips on skills and knowledge from experienced subject authors- Effectively manage your revision with a brand-new introduction that clearly outlines what is expected from you in the exam- Keep track of your own progress with a handy revision planner- Use the new glossary-index section to identify and address gaps in knowledge- Consolidate and apply your understanding of key content and skills with short ''Test yourself'' and exam-style questions

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Book SynopsisExtensive revised and updated third edition of classic first-year text by Nobel Laureate. Atomic and molecular structure, quantum mechanics, statistical mechanics, thermodynamics correlated with descriptive chemistry. Problems. 75 pages of appendixes. Hailed by Choice as an excellent text, highly recommended.

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Book SynopsisGENERAL CHEMISTRY is better than ever with this eleventh edition. It includes essential updatessuch as modern artwork, higher integration with OWLv2, revised end-of-chapter questions, added Capstone Problems, narrative revisions, and moreto help you succeed in your chemistry course.Table of Contents1. Chemistry and Measurement. 2. Atoms, Molecules, and Ions. 3. Calculations with Chemical Formulas and Equations. 4. Chemical Reactions. 5. The Gaseous State. 6. Thermochemistry. 7. Quantum Theory of the Atom. 8. Electron Configurations and Periodicity. 9. Ionic and Covalent Bonding. 10. Molecular Geometry and Chemical Bonding Theory. 11. States of Matter; Liquids and Solids. 12. Solutions. 13. Rates of Reaction. 14. Chemical Equilibrium. 15. Acids and Bases. 16. Acid-Base Equilibria. 17. Solubility and Complex-Ion Equilibria. 18. Thermodynamics and Equilibrium. 19. Electrochemistry. 20. Nuclear Chemistry. 21. Chemistry of the Main-Group Elements. 22. The Transition Elements and Coordination Compounds. 23. Organic Chemistry. 24. Polymer Materials: Synthetic and Biological. APPENDIXES. Answers to Exercises. Answers to Concept Checks. Answers to Selected Odd-Numbered Problems.

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Book SynopsisMembrane Technology and Applications Internationally acknowledged text on separation membrane technology, presenting current theory and practice, plus manufacturing and applications The 4th Edition of Membrane Technology and Applications presents an authoritative, up-to-date overview of separation membranes, their theoretical underpinnings, manufacture, and use, beginning with a series of general chapters on membrane preparation, transport theory, and concentration polarization, then surveying the major areas of membrane application in separate chapters. Written in a readily accessible style, each chapter offers a thorough treatment of its subject, from historical and theoretical backgrounds through to current and potential applications. Topics include reverse osmosis, ultrafiltration, microfiltration, gas separation, pervaporation, electrodialysis, coupled and facilitated transport, and medical applications of membranes. This new edition has been comprehensively updated, with substantial new material, figures, and references throughout to reflect the latest developments in the field. Major changes include: A new chapter on transport mechanisms in finely microporous membranes, with focus on gas transportA new chapter on membrane contactorsA substantially expanded section on hyperfiltration applications, including pharmaceutical applications, in the reverse osmosis chapterExpanded treatment of membrane bioreactors, plus a new section on biotechnology applications, in the ultrafiltration chapterA new section in the gas separation chapter devoted to carbon dioxide capture from industrial process emissions, including power plant emissionsResearch areas that the author would work on if he were, once again, a 21-year-old graduate student. Written by a leading expert with 50 years of experience, Membrane Technology and Applications provides balanced coverage of all aspects of the field, and is essential reading for all membrane enthusiasts, from neophyte graduate student to academic researcher to seasoned industry professional.Table of ContentsPreface xi Acknowledgments xiii 1 Overview of Membrane Science and Technology 1 1.1 Introduction 2 1.2 Historical Development of Membranes 2 1.3 Membrane Transport Theory 4 1.4 Types of Membranes 6 1.4.1 Isotropic Membranes 8 1.4.2 Anisotropic Membranes 8 1.4.3 Membranes with Special Features 9 1.5 Membrane Processes 9 1.5.1 Reverse Osmosis, Ultrafiltration, Microfiltration 10 1.5.2 Electrodialysis 11 1.5.3 Gas Separation 12 1.5.4 Pervaporation 13 1.5.5 Hyperfiltration 14 1.5.6 Membrane Contactors 14 1.5.7 Carrier Transport 15 1.5.8 Medical Applications 16 References 17 2 Membrane Transport Theory – Solution-Diffusion 18 2.1 Introduction 18 2.2 The Solution-Diffusion Model 21 2.2.1 Molecular Dynamics Simulations 21 2.2.2 Concentration and Pressure Gradients in Membranes 25 2.2.3 Application of the Solution-Diffusion Model to Specific Processes 31 2.2.4 A Unified View 52 2.3 Structure–Permeability Relationships in Solution-Diffusion Membranes 56 2.3.1 Diffusion Coefficients 59 2.3.2 Sorption Coefficients in Polymers 68 2.4 Conclusions 74 References 75 3 Microporous Membranes – Characteristics and Transport Mechanisms 79 3.1 Introduction 80 3.2 Gas Separation in Microporous Membranes 81 3.2.1 Membrane Categories 81 3.2.2 Crystalline Finely Microporous Membranes 82 3.2.3 Amorphous Microporous Membranes 90 3.3 Gas Separation: Transport Mechanisms 95 3.3.1 Surface Adsorption and Diffusion 95 3.3.2 Knudsen Diffusion 98 3.3.3 Molecular Sieving 100 3.3.4 Pore Blocking 101 3.3.5 Summary 104 3.4 Liquid Permeation in Microporous Membranes 105 3.4.1 Screen Filters 105 3.4.2 Depth Filters 109 3.5 Conclusions and Future Directions 110 References 111 4 Membranes and Modules 115 4.1 Introduction 116 4.2 Isotropic Membranes 116 4.2.1 Isotropic Nonporous Membranes 116 4.2.2 Isotropic Microporous Membranes 118 4.3 Anisotropic Membranes 122 4.3.1 Phase Separation Membranes 123 4.3.2 Interfacial Polymerization Membranes 138 4.3.3 Solution-Coated Composite Membranes 143 4.3.4 Repairing Membrane Defects 147 4.4 Ceramic and Glass Membranes 149 4.4.1 Ceramic Membranes 149 4.4.2 Microporous Glass Membranes 152 4.5 Other Membranes 152 4.6 Hollow Fiber Membranes 153 4.7 Membrane Modules 156 4.7.1 Plate-and-Frame Modules 158 4.7.2 Tubular Modules 159 4.7.3 Spiral-Wound Modules 162 4.7.4 Hollow Fiber Modules 165 4.7.5 Other Module Types 167 4.8 Module Selection 168 4.9 Conclusions and Future Directions 170 References 171 5 Concentration Polarization 177 5.1 Introduction 177 5.2 Boundary Layer Film Model 180 5.2.1 Determination of the Peclet Number 187 5.3 Concentration Polarization in Liquid Separation Processes 189 5.4 Concentration Polarization in Gas Separation Processes 193 5.5 Concentration Polarization in Membrane Contactors and Related Processes 194 5.6 Conclusions and Future Directions 196 References 196 6 Reverse Osmosis (Hyperfiltration) 198 6.1 Introduction and History 199 6.2 Theoretical Background 201 6.3 Membrane Materials 204 6.3.1 Cellulosic Membranes 204 6.3.2 Noncellulosic Loeb–Sourirajan Membranes 206 6.3.3 Interfacial Composite Membranes 207 6.4 Membrane Performance 210 6.5 Reverse Osmosis Membrane Categories 211 6.5.1 Seawater Desalination Membranes 211 6.5.2 Brackish Water Desalination Membranes 213 6.5.3 Nanofiltration Membranes 213 6.5.4 Organic Solvent Separating Membranes 215 6.6 Membrane Modules 218 6.7 Membrane Fouling and Control 219 6.7.1 Silt 220 6.7.2 Scale 220 6.7.3 Biofouling 223 6.7.4 Organic Fouling 223 6.7.5 Pretreatment 223 6.7.6 Membrane Cleaning 224 6.8 Applications 225 6.8.1 Seawater Desalination 226 6.8.2 Brackish Water Desalination 228 6.8.3 Industrial Applications 229 6.8.4 Organic Solvent Separations 232 6.8.5 Conclusions and Future Directions 236 References 238 7 Ultrafiltration 241 7.1 Introduction and History 242 7.2 Characterization of Ultrafiltration Membranes 244 7.3 Membrane Fouling 246 7.3.1 Constant Pressure and Constant Flux Operation 246 7.3.2 Concentration Polarization 251 7.3.3 Fouling Control 259 7.4 Membranes 260 7.5 Tangential-Flow Modules and Process Designs 261 7.5.1 Modules 262 7.5.2 Process Design 264 7.6 Applications 266 7.6.1 Industrial Applications 268 7.6.2 Municipal Water Treatment/Membrane Bioreactors (MBRs) 274 7.6.3 Biotechnology 280 7.7 Conclusions and Future Directions 282 References 284 8 Microfiltration 287 8.1 Introduction and History 287 8.2 Background 288 8.2.1 Types of Membrane 288 8.2.2 Membrane Characterization 291 8.2.3 Microfiltration Membranes and Modules 297 8.2.4 Process Design 300 8.3 Applications 301 8.3.1 Sterile Filtration of Pharmaceuticals 302 8.3.2 Microfiltration in the Electronics Industry 303 8.3.3 Sterilization of Wine and Beer 304 8.4 Conclusions and Future Directions 304 References 304 9 Gas Separation 305 9.1 Introduction and History 306 9.2 Dense Polymeric Membranes 308 9.2.1 Theoretical Background 308 9.2.2 Structural Features and Considerations 315 9.3 Microporous Membranes 317 9.4 Membrane Modules 319 9.5 Process Design 320 9.5.1 Pressure Ratio 321 9.5.2 Stage-Cut 325 9.5.3 Multistep and Multistage System Designs 327 9.5.4 Recycle Designs 329 9.6 Applications 330 9.6.1 Hydrogen Separation 330 9.6.2 Air Separation 333 9.6.3 Natural Gas Separations 338 9.6.4 Organic Vapor/Gas Separations 347 9.6.5 To-Be-Developed Applications 348 9.7 Conclusions and Future Directions 353 References 355 10 Pervaporation/Vapor Permeation 359 10.1 Introduction and History 359 10.2 Theoretical Background 362 10.3 Membrane Materials and Modules 370 10.3.1 Membrane Characterization 370 10.3.2 Membrane Materials 370 10.3.3 Membrane Modules 375 10.4 Process Design 377 10.4.1 Basic Principles 377 10.4.2 Hybrid Distillation/Membrane Processes 380 10.5 Applications 382 10.5.1 Bioethanol and Solvent Dehydration 383 10.5.2 VOC/Water Separations 384 10.5.3 Separation of Organic Mixtures 385 10.6 Conclusions and Future Directions 390 References 390 11 Ion Exchange Membrane Processes 394 11.1 Introduction and History 395 11.2 Theoretical Background 396 11.2.1 Transport Through Ion Exchange Membranes 397 11.3 Chemistry of Ion Exchange Membranes 400 11.3.1 Homogeneous Membranes 402 11.3.2 Heterogeneous Membranes 404 11.4 Electrodialysis 405 11.4.1 Concentration Polarization and Limiting Current Density 405 11.4.2 Current Efficiency and Power Consumption 410 11.4.3 System Design 411 11.5 Electrodialysis Applications 414 11.5.1 Water Desalination 414 11.5.2 Continuous Electrodeionization and Ultrapure Water 414 11.5.3 Salt Recovery from Seawater 416 11.5.4 Other Electrodialysis Applications 416 11.6 Fuel Cells 417 11.7 Chlor-Alkali Processes 421 11.8 Other Electrochemical Processes 423 11.8.1 Water Splitting Using Bipolar Membranes 423 11.8.2 Redox Flow Batteries 424 11.8.3 Reverse Electrodialysis 427 11.9 Conclusions and Future Directions 428 References 428 12 Carrier Facilitated Transport 431 12.1 Introduction 431 12.2 Facilitated Transport 435 12.2.1 Membrane and Process Development 435 12.2.2 Theory 437 12.2.3 Membranes 440 12.2.4 Applications 442 12.3 Coupled Transport 446 12.3.1 Membrane and Process Development 446 12.3.2 Theory 451 12.3.3 Coupled Transport Membrane Characteristics 454 12.3.4 Applications 459 12.4 Conclusions and Future Directions 459 References 460 13 Membrane Contactors 464 13.1 Introduction 464 13.2 Contactor Modules 466 13.3 Applications of Membrane Contactors 468 13.3.1 Liquid/Liquid Contactor Applications 469 13.3.2 Liquid/Gas and Gas/Liquid Contactors 478 13.3.3 Gas/Gas Membrane Contactors 482 13.4 Conclusions and Future Directions 486 References 486 14 Medical Applications of Membranes 490 14.1 Introduction 490 14.2 Hemodialysis 491 14.3 Plasma Fractionation 495 14.4 Blood Oxygenators 496 14.5 Controlled Drug Delivery 497 14.5.1 Membrane Diffusion-Controlled Systems 499 14.5.2 Monolithic Systems 502 14.5.3 Biodegradable Systems 502 14.5.4 Osmotic Systems 503 References 509 15 Other Membrane Processes 512 15.1 Introduction 512 15.2 Metal Membranes 512 15.3 Ion-Conducting Membranes 516 15.4 Charge Mosaic Membranes and Piezodialysis 520 References 523 Appendix 525 Index 536

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Book SynopsisThis lively account of the foundations of quantum mechanics is at once elementary and deeply challenging. It is an introduction accessible to anyone with high school mathematics and, at the same time, a rigorous discussion of the most important recent advances in our understanding of quantum physics, a number of them made by the author himself.Trade ReviewOver the past two decades, philosophers of physics have worked long and hard…to extract the philosophical pith from the theoretical physics. There are now a number of excellent books which explain the issues at a reasonably advanced level to non-physicists. Albert’s is among the best of the bunch. -- David Papineau * Times Literary Supplement *A lively, lucid, elementary, yet deeply challenging account. The layperson and seasoned philosopher and scientist alike could do no better in their attempts to get out of the quantum muddle than to read this book. -- Frank Arntzenius, University of Southern CaliforniaThis is a wholly original, engaging, and provocative work on the conceptual foundations of quantum mechanics, written in David Albert’s inimitable style. -- Jeffrey Bub, University of MarylandTable of ContentsPreface 1. Superposition 2. The Mathematical Formalism and the Standard Way of Thinking about It 3. Nonlocality 4. The Measurement Problem 5. The Collapse of the Wave Function 6. The Dynamics by Itself 7. Bohm's Theory 8. Self-Measurement Appendix: The Kochen-Healy-Dieks Interpretations Bibliography Index

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Book SynopsisEcotoxicology offers a comprehensive overview of the science underpinning the recognition and management of environmental contamination. It describes the toxicology of environmental contaminants, the methods used for assessing their toxicity and ecological impacts, and approaches employed to mitigate pollution and ecological health risks globally. Chapters cover the latest advances in research, including genomics, natural toxins, endocrine disruption and the toxicology of radioactive substances. The second half of the book focuses on applications, such as cradle-to-grave effects of selected industries, legal and economic approaches to environmental regulation, ecological risk assessment, and contaminated site remediation. With short capsules written by invited experts, numerous case studies from around the world and further reading lists, this textbook is designed for advanced undergraduate and graduate one-semester courses. It is also a valuable reference for graduate students and professionals. Online resources for instructors and students are also available.Table of ContentsPreamble; Preface; Part I. Approaches and Methods: 1. The history and emergence of ecotoxicology as a science Pamela Welbourn and Peter V. Hodson; 2. Measuring toxicity Peter V. Hodson and David A. Wright; 3. Contaminant uptake and bioaccumulation: mechanisms, kinetics and modelling Peter G. C. Campbell, Peter V. Hodson, Pamela M. Welbourn, David A. Wright; 4. Methods in ecotoxicology Peter. V. Hodson and David W. Wright; 5 Ecotoxicogenomics Valérie S. Langlois and Christopher J. Martyniuk; Part II. Toxicology of Individual Substances: 6. Metals and metalloids Peter G. C. Campbell, Pamela M. Welbourn and Christopher D. Metcalfe; 7. Organic compounds Christopher D. Metcalfe, David A. Wright, Peter V. Hodson; 8. Endocrine disrupting chemicals Christopher D. Metcalfe, Christopher J. Martyniuk, Valérie S. Langlois, and David A. Wright; 9. Natural toxins David A. Wright and Pamela M. Welbourn; 10. Ionising radiation Louise Winn; Part III. Complex Issues: 11. Complex issues, multiple stressors and lessons learned Pamela M. Welbourn, Peter G. C. Campbell, Peter V. Hodson and Christopher D. Metcalfe) 12. Regulatory toxicology and ecological risk assessment Peter V. Hodson, Pamela Welbourn and Peter G. C. Campbell; 13. Recovery of contaminated sites Pamela M. Welbourn and Peter V. Hodson; 14. Emerging concerns and future visions David A. Wright and Peter G. C. Campbell; Index.

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Book SynopsisEverything you need to crush chemistry with confidence Chemistry All-in-One For Dummies arms you with all the no-nonsense, how-to content you'll need to pass your chemistry class with flying colors. You'll find tons of practical examples and practice problems, and you'll get access to an online quiz for every chapter. Reinforce the concepts you learn in the classroom and beef up your understanding of all the chemistry topics covered in the standard curriculum. Prepping for the AP Chemistry exam? Dummies has your back, with plenty of review before test day. With clear definitions, concise explanations, and plenty of helpful information on everything from matter and molecules to moles and measurements, Chemistry All-in-One For Dummies is a one-stop resource for chem students of all valences. Review all the topics covered in a full-year high school chemistry course or one semester of college chemistryUnderstand atoms, molecules, and the periodic table of elementsMaster chemical equations, solutions, and states of matterComplete practice problems and end-of-chapter quizzes (online!)Chemistry All-In-One For Dummies is perfect for students who need help with coursework or want to cram extra hard to ace that chem test.Table of ContentsUnit 1: Getting Started with Chemistry 5 Chapter 1: Looking at Numbers Scientifically 7 Chapter 2: Using and Converting Units 29 Chapter 3: The Basic Properties of Matter 49 Chapter 4: Breaking Down Atoms into Their Subatomic Particles 59 Unit 2: The Periodic Table 77 Chapter 5: Surveying the Periodic Table of the Elements 79 Chapter 6: The Electron 91 Chapter 7: Periodic Trends 111 Chapter 8: Doing Chemistry with Atomic Nuclei 125 Unit 3: Making and Breaking Bonds 143 Chapter 9: Building Bonds 145 Chapter 10: The Shape of Molecules 165 Chapter 11: Naming Compounds and Writing Formulas 197 Unit 4: Working with Reactions 223 Chapter 12: Understanding the Many Uses of the Mole 225 Chapter 13: Getting a Grip on Chemical Equations 249 Chapter 14: Putting Stoichiometry to Work 277 Unit 5: Examining Changes in Energy 301 Chapter 15: Understanding States of Matter in Terms of Energy 303 Chapter 16: Warming Up to Thermochemistry 319 Chapter 17: Obeying Gas Laws 345 Unit 6: Studying Solutions 377 Chapter 18: Dissolving into Solutions 379 Chapter 19: Playing Hot and Cold: Colligative Properties 401 Chapter 20: Working with Acids and Bases 419 Chapter 21: Achieving Neutrality with Titrations and Buffers 445 Glossary 461 Index 471

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Book SynopsisWithin months of the start of the First World War, Germany began to run out of the raw materials it needed to make explosives. As Germany faced imminent defeat, chemists such as Fritz Haber and Carl Bosch came to the rescue with Nobel Prize winning discoveries that overcame the shortages and enabled the country to continue in the war. Similarly, Britain could not have sustained its war effort for four years had it not been for chemists like Chaim Weizmann who was later to become the first president of the State of Israel. Michael Freemantle tells the stories of these and many other chemists and explains how their work underpinned and shaped what became known as The Chemists’ War. He reveals: • how chemistry contributed to the care of the sick and wounded and to the health and safety of troops; • how coal not only powered the war but was also an important source of the chemicals needed for the manufacture of explosives, dyes, medicines and antiseptics; • how Britain’s production of propellants relied on the slaughter of tens of thousands of whales; • how a precious metal played a critical role in the war; • how poisonous chemicals were used as weapons of mass destruction for the first time in the history of warfare and how chemists developed gas masks for protection against these weapons; • how the British naval blockade of Germany imperilled agricultural production in the United States. The book will appeal to the general reader as well as the many scientists and historians interested in the Great War.Trade ReviewThis is an interesting book offering a different view from the large number that have been written on the politics and strategies of the war. It is well written, extensively referenced and includes a useful last chapter on the top 50 chemicals of the Great War. There is a lot of interesting chemistry but the human story is also strong. -- School Science Review - Alex Chaplin"this is a highly professional account" "he explains - in approachable, layman's terms - the basic ingredients of wartime gas chemistry" "the book's most original contribution lies in drawing attention to the "metals of war", such as nickel, tin, tungsten, chromium, manganese, and zinc" "such metals took a "starring role" on the battlefield" "well worth including in any working library" "Like its predecessor, The Chemists’ War is a good introduction to the subject in its widest dimensions." -- Roy MacLeod * Bulletin for the History of Chemistry *"...a remarkably diverse collection of essays..." "The book will appeal to the general reader as well as the many scientists and historians interested in the Great War" -- Brian Clegg * Popular Science *Table of ContentsMore than Chemical Warfare; The Neglected Face of the War; A Single Round of Firearm Ammunition; Whaling for World War One; Acetone and the Birth of a State; An Element of War; The Synthesis of War; Khaki and Indigo; Chemistry and the Zepellins; Chemistry and the Sinking of the Lusitania; The Potash Problem; Bacilli Killed More than Bullets; The Chemists of War; War, the Mother of Invention?; Images of War; Periodic Table of War; The Scientific Legacy of the War; Subject Index

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Book SynopsisThe laws governing the very small and the very swift defy common sense and stretch our minds to the limit. Drawing on a deep familiarity with the discoveries of the twentieth century, Ford gives an appealing account of quantum physics that will help the serious reader make sense of a science that, for all its successes, remains mysterious.Trade ReviewAn excellent book--one of the best popular accounts of quantum theory I have read. Ford has a deep understanding of his demanding subject and he leavens his account with color and anecdote -- Elizabeth Sourbut * New Scientist *Ford deals with topics as difficult as granularity, quantum numbers, superposition, entanglement, and the uncertainty principle, but he uses explanations and examples that make these concepts easy to understand and quantum weirdness far less daunting. * Science News *

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Book SynopsisThis substantially revised and expanded new edition of the bestselling textbook, addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp.Trade Review"the best introduction to the subject, especially for those whose mathematics is weak." (Chemistry and Industry, 2nd April 2001) ".I recommend this book..." (Education in Chemistry, September 2002)Table of ContentsPreface to the Second Edition vii How to use the Programmes ix Programme 1: Symmetry Elements and Operations 1 Programme 2: Point Groups 22 Programme 3: Non-degenerate Representations 46 Programme 4: Matrices 65 Programme 5: Degenerate Representations 85 Programme 6: Applications to Chemical Bonding 102 Programme 7: Applications to Molecular Vibration 122 Programme 8: Linear Combinations 139 Bibliography 173 Mathematical Data for use with Character Tables 174 Character Tables for Chemically Important Symmetry Groups 176 Index 186

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Book SynopsisThe only series for MYP 4 and 5 developed in cooperation with the International Baccalaureate (IB)Develop your skills to become an inquiring learner; ensure you navigate the MYP framework with confidence using a concept-driven and assessment-focused approach presented in global contexts.- Develop conceptual understanding with key MYP concepts and related concepts at the heart of each chapter.- Learn by asking questions with a statement of inquiry in each chapter. - Prepare for every aspect of assessment using support and tasks designed by experienced educators.- Understand how to extend your learning through research projects and interdisciplinary opportunities.This title is also available in two digital formats via Dynamic Learning. Find out more by clicking on the links at the top of the page.Trade ReviewExcellent Book -- Nicholas Brookes * Nick Brookes *

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Book SynopsisPeter Atkins captures the heart of chemistry in this book, through an innovative, closely integrated design of images and text, and his characteristically clear, precise, and economical exposition. Explaining the processes involved in chemical reactions, he begins by introducing a ''tool kit'' of basic reactions, such as precipitation, corrosion, and catalysis, and concludes by showing how these building blocks are brought together in more complex processes such as photosynthesis, to provide a concise and intellectually rewarding introduction to the private life of atoms.Trade Reviewthe perfect antidote to science phobia. * Booklist *Table of ContentsPREFACE; A PRELIMINARY COMMENT: WATER; THE BASIC TOOLS; ASSEMBLING THE WORKSHOP; BUILDING FOR DESIGN; A RETROSPECTIVE: BRINGING IT ALL TOGETHER; GLOSSARY; INDEX

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Book SynopsisEssentials of Computational Chemistry, Second Edition provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of examples and applications are included drawn from all key areas.Table of ContentsPreface to the First Edition xv Preface to the Second Edition xix Acknowledgments xxi 1 What are Theory, Computation, and Modeling? 1 1.1 Definition of Terms 1 1.2 Quantum Mechanics 4 1.3 Computable Quantities 5 1.3.1 Structure 5 1.3.2 Potential Energy Surfaces 6 1.3.3 Chemical Properties 10 1.4 Cost and Efficiency 11 1.4.1 Intrinsic Value 11 1.4.2 Hardware and Software 12 1.4.3 Algorithms 14 1.5 Note on Units 15 Bibliography and Suggested Additional Reading 15 References 16 2 Molecular Mechanics 17 2.1 History and Fundamental Assumptions 17 2.2 Potential Energy Functional Forms 19 2.2.1 Bond Stretching 19 2.2.2 Valence Angle Bending 21 2.2.3 Torsions 22 2.2.4 van der Waals Interactions 27 2.2.5 Electrostatic Interactions 30 2.2.6 Cross Terms and Additional Non-bonded Terms 34 2.2.7 Parameterization Strategies 36 2.3 Force-field Energies and Thermodynamics 39 2.4 Geometry Optimization 40 2.4.1 Optimization Algorithms 41 2.4.2 Optimization Aspects Specific to Force Fields 46 2.5 Menagerie of Modern Force Fields 50 2.5.1 Available Force Fields 50 2.5.2 Validation 59 2.6 Force Fields and Docking 62 2.7 Case Study: (2R∗,4S∗)-1-Hydroxy-2,4-dimethylhex-5-ene 64 Bibliography and Suggested Additional Reading 66 References 67 3 Simulations of Molecular Ensembles 69 3.1 Relationship Between MM Optima and Real Systems 69 3.2 Phase Space and Trajectories 70 3.2.1 Properties as Ensemble Averages 70 3.2.2 Properties as Time Averages of Trajectories 71 3.3 Molecular Dynamics 72 3.3.1 Harmonic Oscillator Trajectories 72 3.3.2 Non-analytical Systems 74 3.3.3 Practical Issues in Propagation 77 3.3.4 Stochastic Dynamics 79 3.4 Monte Carlo 80 3.4.1 Manipulation of Phase-space Integrals 80 3.4.2 Metropolis Sampling 81 3.5 Ensemble and Dynamical Property Examples 82 3.6 Key Details in Formalism 88 3.6.1 Cutoffs and Boundary Conditions 88 3.6.2 Polarization 90 3.6.3 Control of System Variables 91 3.6.4 Simulation Convergence 93 3.6.5 The Multiple Minima Problem 96 3.7 Force Field Performance in Simulations 98 3.8 Case Study: Silica Sodalite 99 Bibliography and Suggested Additional Reading 101 References 102 4 Foundations of Molecular Orbital Theory 105 4.1 Quantum Mechanics and the Wave Function 105 4.2 The Hamiltonian Operator 106 4.2.1 General Features 106 4.2.2 The Variational Principle 108 4.2.3 The Born–Oppenheimer Approximation 110 4.3 Construction of Trial Wave Functions 111 4.3.1 The LCAO Basis Set Approach 111 4.3.2 The Secular Equation 113 4.4 H¨uckel Theory 115 4.4.1 Fundamental Principles 115 4.4.2 Application to the Allyl System 116 4.5 Many-electron Wave Functions 119 4.5.1 Hartree-product Wave Functions 120 4.5.2 The Hartree Hamiltonian 121 4.5.3 Electron Spin and Antisymmetry 122 4.5.4 Slater Determinants 124 4.5.5 The Hartree-Fock Self-consistent Field Method 126 Bibliography and Suggested Additional Reading 129 References 130 5 Semiempirical Implementations of Molecular Orbital Theory 131 5.1 Semiempirical Philosophy 131 5.1.1 Chemically Virtuous Approximations 131 5.1.2 Analytic Derivatives 133 5.2 Extended H¨uckel Theory 134 5.3 CNDO Formalism 136 5.4 INDO Formalism 139 5.4.1 INDO and INDO/S 139 5.4.2 MINDO/3 and SINDO1 141 5.5 Basic NDDO Formalism 143 5.5.1 MNDO 143 5.5.2 AM1 145 5.5.3 PM3 146 5.6 General Performance Overview of Basic NDDO Models 147 5.6.1 Energetics 147 5.6.2 Geometries 150 5.6.3 Charge Distributions 151 5.7 Ongoing Developments in Semiempirical MO Theory 152 5.7.1 Use of Semiempirical Properties in SAR 152 5.7.2 d Orbitals in NDDO Models 153 5.7.3 SRP Models 155 5.7.4 Linear Scaling 157 5.7.5 Other Changes in Functional Form 157 5.8 Case Study: Asymmetric Alkylation of Benzaldehyde 159 Bibliography and Suggested Additional Reading 162 References 163 6 Ab Initio Implementations of Hartree–Fock Molecular Orbital Theory 165 6.1 Ab Initio Philosophy 165 6.2 Basis Sets 166 6.2.1 Functional Forms 167 6.2.2 Contracted Gaussian Functions 168 6.2.3 Single-ζ , Multiple-ζ , and Split-Valence 170 6.2.4 Polarization Functions 173 6.2.5 Diffuse Functions 176 6.2.6 The HF Limit 176 6.2.7 Effective Core Potentials 178 6.2.8 Sources 180 6.3 Key Technical and Practical Points of Hartree–Fock Theory 180 6.3.1 SCF Convergence 181 6.3.2 Symmetry 182 6.3.3 Open-shell Systems 188 6.3.4 Efficiency of Implementation and Use 190 6.4 General Performance Overview of Ab Initio HF Theory 192 6.4.1 Energetics 192 6.4.2 Geometries 196 6.4.3 Charge Distributions 198 6.5 Case Study: Polymerization of 4-Substituted Aromatic Enynes 199 Bibliography and Suggested Additional Reading 201 References 201 7 Including Electron Correlation in Molecular Orbital Theory 203 7.1 Dynamical vs. Non-dynamical Electron Correlation 203 7.2 Multiconfiguration Self-Consistent Field Theory 205 7.2.1 Conceptual Basis 205 7.2.2 Active Space Specification 207 7.2.3 Full Configuration Interaction 211 7.3 Configuration Interaction 211 7.3.1 Single-determinant Reference 211 7.3.2 Multireference 216 7.4 Perturbation Theory 216 7.4.1 General Principles 216 7.4.2 Single-reference 219 7.4.3 Multireference 223 7.4.4 First-order Perturbation Theory for Some Relativistic Effects 223 7.5 Coupled-cluster Theory 224 7.6 Practical Issues in Application 227 7.6.1 Basis Set Convergence 227 7.6.2 Sensitivity to Reference Wave Function 230 7.6.3 Price/Performance Summary 235 7.7 Parameterized Methods 237 7.7.1 Scaling Correlation Energies 238 7.7.2 Extrapolation 239 7.7.3 Multilevel Methods 239 7.8 Case Study: Ethylenedione Radical Anion 244 Bibliography and Suggested Additional Reading 246 References 247 8 Density Functional Theory 249 8.1 Theoretical Motivation 249 8.1.1 Philosophy 249 8.1.2 Early Approximations 250 8.2 Rigorous Foundation 252 8.2.1 The Hohenberg–Kohn Existence Theorem 252 8.2.2 The Hohenberg–Kohn Variational Theorem 254 8.3 Kohn–Sham Self-consistent Field Methodology 255 8.4 Exchange-correlation Functionals 257 8.4.1 Local Density Approximation 258 8.4.2 Density Gradient and Kinetic Energy Density Corrections 263 8.4.3 Adiabatic Connection Methods 264 8.4.4 Semiempirical DFT 268 8.5 Advantages and Disadvantages of DFT Compared to MO Theory 271 8.5.1 Densities vs. Wave Functions 271 8.5.2 Computational Efficiency 273 8.5.3 Limitations of the KS Formalism 274 8.5.4 Systematic Improvability 278 8.5.5 Worst-case Scenarios 278 8.6 General Performance Overview of DFT 280 8.6.1 Energetics 280 8.6.2 Geometries 291 8.6.3 Charge Distributions 294 8.7 Case Study: Transition-Metal Catalyzed Carbonylation of Methanol 299 Bibliography and Suggested Additional Reading 300 References 301 9 Charge Distribution and Spectroscopic Properties 305 9.1 Properties Related to Charge Distribution 305 9.1.1 Electric Multipole Moments 305 9.1.2 Molecular Electrostatic Potential 308 9.1.3 Partial Atomic Charges 309 9.1.4 Total Spin 324 9.1.5 Polarizability and Hyperpolarizability 325 9.1.6 ESR Hyperfine Coupling Constants 327 9.2 Ionization Potentials and Electron Affinities 330 9.3 Spectroscopy of Nuclear Motion 331 9.3.1 Rotational 332 9.3.2 Vibrational 334 9.4 NMR Spectral Properties 344 9.4.1 Technical Issues 344 9.4.2 Chemical Shifts and Spin–spin Coupling Constants 345 9.5 Case Study: Matrix Isolation of Perfluorinated p-Benzyne 349 Bibliography and Suggested Additional Reading 351 References 351 10 Thermodynamic Properties 355 10.1 Microscopic–macroscopic Connection 355 10.2 Zero-point Vibrational Energy 356 10.3 Ensemble Properties and Basic Statistical Mechanics 357 10.3.1 Ideal Gas Assumption 358 10.3.2 Separability of Energy Components 359 10.3.3 Molecular Electronic Partition Function 360 10.3.4 Molecular Translational Partition Function 361 10.3.5 Molecular Rotational Partition Function 362 10.3.6 Molecular Vibrational Partition Function 364 10.4 Standard-state Heats and Free Energies of Formation and Reaction 366 10.4.1 Direct Computation 367 10.4.2 Parametric Improvement 370 10.4.3 Isodesmic Equations 372 10.5 Technical Caveats 375 10.5.1 Semiempirical Heats of Formation 375 10.5.2 Low-frequency Motions 375 10.5.3 Equilibrium Populations over Multiple Minima 377 10.5.4 Standard-state Conversions 378 10.5.5 Standard-state Free Energies, Equilibrium Constants, and Concentrations 379 10.6 Case Study: Heat of Formation of H2NOH 381 Bibliography and Suggested Additional Reading 383 References 383 11 Implicit Models for Condensed Phases 385 11.1 Condensed-phase Effects on Structure and Reactivity 385 11.1.1 Free Energy of Transfer and Its Physical Components 386 11.1.2 Solvation as It Affects Potential Energy Surfaces 389 11.2 Electrostatic Interactions with a Continuum 393 11.2.1 The Poisson Equation 394 11.2.2 Generalized Born 402 11.2.3 Conductor-like Screening Model 404 11.3 Continuum Models for Non-electrostatic Interactions 406 11.3.1 Specific Component Models 406 11.3.2 Atomic Surface Tensions 407 11.4 Strengths and Weaknesses of Continuum Solvation Models 410 11.4.1 General Performance for Solvation Free Energies 410 11.4.2 Partitioning 416 11.4.3 Non-isotropic Media 416 11.4.4 Potentials of Mean Force and Solvent Structure 419 11.4.5 Molecular Dynamics with Implicit Solvent 420 11.4.6 Equilibrium vs. Non-equilibrium Solvation 421 11.5 Case Study: Aqueous Reductive Dechlorination of Hexachloroethane 422 Bibliography and Suggested Additional Reading 424 References 425 12 Explicit Models for Condensed Phases 429 12.1 Motivation 429 12.2 Computing Free-energy Differences 429 12.2.1 Raw Differences 430 12.2.2 Free-energy Perturbation 432 12.2.3 Slow Growth and Thermodynamic Integration 435 12.2.4 Free-energy Cycles 437 12.2.5 Potentials of Mean Force 439 12.2.6 Technical Issues and Error Analysis 443 12.3 Other Thermodynamic Properties 444 12.4 Solvent Models 445 12.4.1 Classical Models 445 12.4.2 Quantal Models 447 12.5 Relative Merits of Explicit and Implicit Solvent Models 448 12.5.1 Analysis of Solvation Shell Structure and Energetics 448 12.5.2 Speed/Efficiency 450 12.5.3 Non-equilibrium Solvation 450 12.5.4 Mixed Explicit/Implicit Models 451 12.6 Case Study: Binding of Biotin Analogs to Avidin 452 Bibliography and Suggested Additional Reading 454 References 455 13 Hybrid Quantal/Classical Models 457 13.1 Motivation 457 13.2 Boundaries Through Space 458 13.2.1 Unpolarized Interactions 459 13.2.2 Polarized QM/Unpolarized MM 461 13.2.3 Fully Polarized Interactions 466 13.3 Boundaries Through Bonds 467 13.3.1 Linear Combinations of Model Compounds 467 13.3.2 Link Atoms 473 13.3.3 Frozen Orbitals 475 13.4 Empirical Valence Bond Methods 477 13.4.1 Potential Energy Surfaces 478 13.4.2 Following Reaction Paths 480 13.4.3 Generalization to QM/MM 481 13.5 Case Study: Catalytic Mechanism of Yeast Enolase 482 Bibliography and Suggested Additional Reading 484 References 485 14 Excited Electronic States 487 14.1 Determinantal/Configurational Representation of Excited States 487 14.2 Singly Excited States 492 14.2.1 SCF Applicability 493 14.2.2 CI Singles 496 14.2.3 Rydberg States 498 14.3 General Excited State Methods 499 14.3.1 Higher Roots in MCSCF and CI Calculations 499 14.3.2 Propagator Methods and Time-dependent DFT 501 14.4 Sum and Projection Methods 504 14.5 Transition Probabilities 507 14.6 Solvatochromism 511 14.7 Case Study: Organic Light Emitting Diode Alq3 513 Bibliography and Suggested Additional Reading 515 References 516 15 Adiabatic Reaction Dynamics 519 15.1 Reaction Kinetics and Rate Constants 519 15.1.1 Unimolecular Reactions 520 15.1.2 Bimolecular Reactions 521 15.2 Reaction Paths and Transition States 522 15.3 Transition-state Theory 524 15.3.1 Canonical Equation 524 15.3.2 Variational Transition-state Theory 531 15.3.3 Quantum Effects on the Rate Constant 533 15.4 Condensed-phase Dynamics 538 15.5 Non-adiabatic Dynamics 539 15.5.1 General Surface Crossings 539 15.5.2 Marcus Theory 541 15.6 Case Study: Isomerization of Propylene Oxide 544 Bibliography and Suggested Additional Reading 546 References 546 Appendix A Acronym Glossary 549 Appendix B Symmetry and Group Theory 557 B.1 Symmetry Elements 557 B.2 Molecular Point Groups and Irreducible Representations 559 B.3 Assigning Electronic State Symmetries 561 B.4 Symmetry in the Evaluation of Integrals and Partition Functions 562 Appendix C Spin Algebra 565 C.1 Spin Operators 565 C.2 Pure- and Mixed-spin Wave Functions 566 C.3 UHF Wave Functions 571 C.4 Spin Projection/Annihilation 571 Reference 574 Appendix D Orbital Localization 575 D.1 Orbitals as Empirical Constructs 575 D.2 Natural Bond Orbital Analysis 578 References 579 Index 581

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Book SynopsisIf you are about to study for a degree in the life or medical sciences, you will need to understand some core facts and concepts in chemistry. You do not need to be a budding chemist but you do need to be comfortable with chemical terms and principles. Catch up Chemistry, second edition, will bring you up to speed with the subject and will lay the foundations of chemistry in those topics that will underpin your studies, such as: the nature of atomic structure and molecular bonding the properties of biological molecules and macromolecules the gas laws the special properties of water thermodynamic concepts in biology biological transport mechanisms and transporters understanding reaction mechanisms and kinetics deriving energy from molecules At every stage the authors remind you of the relevance of this chemistry to your life or medical sciences course - this is not just chemistry for the sake of it. The book also contains a lot of questions (and answers), so that you can test your understanding at any time - it really does get easier with practice!Trade ReviewFive-star reviews: Great! "Excellent introduction / revision of chemistry essentials for the biological sciences student – presented in a very clear and understandable format." Useful "Perfect for university student" Five stars "Great to get me up to scratch for uni." A great boook as a refresher or to understand biological applications of chemistry "As a mature student studying the biological/biomedical sciences, it's been a long time since I studied chemistry. My university recommended this book and I'm so glad they did. One of the biggest things I struggle with is applying chemistry to biology. I can understand chemistry concepts in a bubble, but when figuring out how they apply to biology I struggle, this book helpfully applies all the chemistry to the life sciences in an easy to understand way. It's not a text book, I think if you're struggling with chemistry as a whole you will need other books alongside this as a reference, but if you are looking for ways to apply chemistry knowledge to biology or an overview of chemistry already learnt for revision purposes it's great. It's a really easy to read book." Just what I expected " I am really pleased with this book, thank you – this book is just as good as expected, if not better." Five stars "Really helped me with my course!" -- Amazon reviewersTable of Contents1. Elements, atoms and electrons 2. Bonding, electrons and molecules 3. Interactions between molecules 4. Counting molecules 5. Carbon: the basis of biological life 6. The same molecule but a different shape 7. Water: the solvent of life 8. Reacting molecules and energy 9. Reacting molecules and kinetics 10. Energy and life 11. Reactivity of biological molecules Answers to 'test yourself' questions Appendices

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Book SynopsisChemical principles are fundamental to the Earth sciences, and geoscience students increasingly require a firm grasp of basic chemistry to succeed in their studies.Trade Review"In short, Chemical Fundamentals of Geology and Environmental Geoscience is a highly readable and informative textbook that will quickly introduce students, even those without any background in chemistry, to the fundamental scientific principles of chemistry as it relates to geology and earth systems."(Tundraco, 1 October 2015) "The book is beautifully produced with clear text, together with well-drawn and informative diagrams."(Proceedings of the Open University Geological Society 2, 2016) "Gill's revised edition continues to provide a solid and readily comprehensible introduction to the scientific principles of chemistry underpinning geology and environmental Earth science."(Geoscientist, Nov 2016)Table of ContentsPREFACE TO THE THIRD EDITION ix PREFACE TO THE SECOND EDITION x PREFACE TO THE FIRST EDITION xi ACKNOWLEDGEMENTS xiii ABOUT THE COMPANION WEBSITE xiv 1 ENERGY IN GEOCHEMICAL PROCESSES 1 Introduction 1 Energy in mechanical systems 4 Energy in chemical and mineral systems: free energy 5 Stable, unstable and metastable minerals 10 Further reading 13 2 EQUILIBRIUM IN GEOLOGICAL SYSTEMS 14 The significance of mineral stability 14 Systems, phases and components 16 Equilibrium 18 Phase diagrams in P–T space 20 Phase diagrams in T–X space 26 Ternary phase diagrams 36 Review 41 Further reading 41 Sources of thermodynamic data for minerals 42 Exercises 42 3 KINETICS OF EARTH PROCESSES 43 Defining the rate of a reaction 44 Temperature-dependence of reaction rate 47 Diffusion 52 Melt viscosity 55 Persistence of metastable minerals: closure temperature 57 Review 58 Further reading 58 Exercises 59 4 AQUEOUS SOLUTIONS AND THE HYDROSPHERE 60 Ways of expressing the concentrations of major constituents 61 Equilibrium constant 63 Non-ideal solutions: activity coefficient 69 Natural waters 70 Oxidation and reduction: Eh-pH diagrams 75 Further reading 81 Exercises 81 5 ELECTRONS IN ATOMS 82 Why does a geologist need to understand atoms? 82 The atom 83 Stationary waves 85 Electron waves in atoms 88 The shapes of electron orbitals 90 Electron energy levels 93 Review 98 Further reading 98 Exercises 98 6 WHAT WE CAN LEARN FROM THE PERIODIC TABLE 99 Ionization energy 99 The Periodic Table 102 Electronegativity 103 Valency 104 Atomic spectra 105 Review 109 Further reading 110 Exercises 110 7 CHEMICAL BONDING AND THE PROPERTIES OF MINERALS 111 The ionic model of bonding 111 The covalent model of bonding 118 Bonding in minerals 126 Other types of atomic and molecular interaction 129 Review 132 Further reading 132 Exercises 132 8 SILICATE CRYSTALS AND MELTS 133 Silicate polymers 133 Cation sites in silicates 140 Optical properties of crystals 146 Defects in crystals 148 Further reading 151 Exercises 151 9 SOME GEOLOGICALLY IMPORTANT ELEMENTS 153 Major and trace elements 153 Alkali metals 154 Hydrogen 156 Alkaline earth metals 156 Aluminium 157 Carbon 159 Silicon 166 Nitrogen and phosphorus 166 Oxygen 167 Sulfur 168 Fluorine 170 Noble gases 171 Transition metals 171 Rare earth elements 175 Actinides 176 Further reading 177 Exercise 177 10 WHAT CAN WE LEARN FROM ISOTOPES? 178 Isotope systems 179 Radiogenic isotope systems 181 Stable isotope systems 195 Cosmogenic radioisotope systems 203 Review 204 Further reading 204 Exercises 204 11 THE ELEMENTS IN THE UNIVERSE 206 The significance of element abundance 206 Measuring cosmic and Solar System abundances 206 The composite abundance curve 210 Cosmic element production 211 Elements in the Solar System 215 Chemical evolution of the Earth 219 Review 224 Further reading 225 Exercises 225 ANSWERS TO EXERCISES 226 APPENDIX A: Mathematics revision 234 APPENDIX B: Simple solution chemistry 240 APPENDIX C: Alphabetical list of chemical abbreviations and element names, with atomic number and relative atomic mass 243 APPENDIX D: Symbols, units, constants and abbreviations used in this book 245 Glossary 248 REFERENCES 258 INDEX 261

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Book SynopsisSustainable development, the circular economy and environmental issues are at the forefront of public and Government concern. The field of green chemistry aims to provide environmentally benign products from sustainable resources, using processes that do not harm people or the environment at the same time as helping solve key societal problems such as climate change. Updated throughout, this third edition features an expanded section on legislation, a revised chapter on measurement, and a completely re-written chapter on renewable resources, bringing readers the latest developments in this quickly-growing area. Case studies now include more recent examples of real-world applications from industry to demonstrate how the techniques of green chemistry work in practice. This fascinating textbook is suitable for undergraduate and postgraduate courses covering green chemistry, and it encourages new ways of thinking about how products and processes are developed.Trade ReviewAlthough the title is accurate, it rather underplays the objectives and purpose of the book. The title could just as easily have read “How to minimise cost, maximise safety and improve energy efficiency”, thereby possibly widening the interest of potential readers who base their reading purely on a title. The overall text is based on the M.Sc. course “Clean Chemical Technology” at York University; its success can be judged from the fact that this is the third edition. The author suggests that it may be of interest to research and industrial chemists, engineers, and managers wishing to learn more about green chemistry—again, a very modest statement when virtually every aspect of chemistry can utilise most of the principles outlined. The whole is based on the concepts, as described in 12 principles, first outlined in “Green Chemistry Theory and Practice”, and published in 1998. Most importantly, the modern business term TBL (Triple Bottom Line) has also been incorporated, where the three strands of social, environmental, and financial accountability are interlinked to provide a long term means of sustainability, so much so that major companies now include the concept and its meaning into their annual reports. However, as with most good intentions, once Public Relations departments get to work, the approach can become somewhat mangled and the real significance diluted. Fortunately, some companies have evolved specialist teams that have now become the driving force for change, minimising waste, energy use, and environmental impact. The division of the subject matter into ten chapters allows readers to switch easily between subject areas. These deal with waste (production problems and prevention), environmental performance (measurement and control), catalysis, organic solvents, renewables (biomass, energy, alternative economies, and biorefining), emerging green technologies and the design of greener processes, finalising with examples of specific industrial case studies, and future predictions. Perhaps, more emphasis could have been placed on Syngas economy, more specifically gasoline products, which is very well developed, and set for a resurgence as fracked gas, already available at massively reduced cost in the US, becomes global. Recent UK acts aimed at reducing environmental pollution [Industrial Emissions Directive, Air and Water Acts, and Registration, Evaluation, Authorisation of Chemicals (REACH), and others] are dwarfed by the four laws on CO2 emissions passed into law from 2010 onwards in the UK. These badly thought-out laws have massively impacted, and massively distorted, the UK’s energy market to such an extent that both industrial and domestic user’s costs are substantial higher than those found in competitive countries, compounded by being largely hidden from users by a raft of hard-to-locate subsidies. The author was indeed being modest in his claims. There can be little doubt that all chemical companies, large and small, would find benefit in applying at least some of the principles described here. -- Ken Jones * Chromatographia (2017) 80:1597 *Table of ContentsPrinciples and Concepts of Green Chemistry; Waste: Production, Problems, and Prevention; Measuring and Controlling Environmental Performance; Catalysis and Green Chemistry; Organic Solvents: Environmentally Benign Solutions; Renewable Resources; Alternative Greener Technologies and Alternative Energy Sources; Designing Greener Processes; Industrial Case Studies; The Futures' Green: An Integrated Approach to a Greener Chemical Industry.

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Book SynopsisDensity Functional Theory A concise and rigorous introduction to the applications of DFT calculations In the newly revised second edition of Density Functional Theory: A Practical Introduction, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety. This new edition: Discusses in more detail the accuracy of DFT calculations and the choice of functionals Adds an overview of the wide range of available DFT codes Contains more examples on the use of DFT for high throughput materials calculations Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in elTable of Contents1 What Is Density Functional Theory? 1.1 How to Approach This Book 1.2 Examples of DFT in Action 1.2.1 Ammonia Synthesis by Heterogeneous Catalysis 1.2.2 Embrittlement of Metals by Trace Impurities 1.2.3 Materials Properties for Modeling Planetary Formation 1.2.4 High Throughput/Big Data Case Study 1.3 The Schrödinger Equation 1.4 Density Functional Theory—From Wave Functions to Electron Density 1.5 Exchange– Correlation Functional 1.6 The Quantum Chemistry Tourist 1.6.1 Localized and Spatially Extended Functions 1.6.2 Wave-Function-Based Methods 1.6.3 Hartree– Fock Method 1.6.4 Beyond Hartree–Fock 1.7 What Can DFT Not Do? 1.8 Which DFT Code Should I Use? 1.9 Density Functional Theory in Other Fields 1.10 How to Approach This Book 2 DFT Calculations for Simple Solids 2.1 Periodic Structures, Supercells, and Lattice Parameters 2.2 Face-Centered Cubic Materials 2.3 Hexagonal Close-Packed Materials 2.4 Crystal Structure Prediction 2.5 Phase Transformations Exercises 3 Nuts and Bolts of DFT Calculations 3.1 Reciprocal Space and k Points 3.1.1 Plane Waves and the Brillouin Zone 3.1.2 Integrals in k Space 3.1.3 Choosing k Points in the Brillouin Zone 3.1.4 Metals—Special Cases in k Space; DFT+U 3.1.5 Summary of k Space 3.2 Energy Cutoffs 3.2.1 Pseudopotentials 3.3 Numerical Optimization 3.3.1 Optimization in One Dimension 3.3.2 Optimization in More than One Dimension 3.3.3 What Do I Really Need to Know about Optimization? 3.4 DFT Total Energies—An Iterative Optimization Problem 3.5 Geometry Optimization 3.5.1 Internal Degrees of Freedom 3.5.2 Geometry Optimization with Constrained Atoms 3.5.3 Optimizing Supercell Volume and Shape Appendix: Calculation Details 4 Thinking About Accuracy and Choosing Functionals for DFT Calculations 4.1 How Accurate Are DFT Calculations? 4.2 Choosing a Functional 4.3 Examples of Physical Accuracy 4.3.1 Benchmark Calculations for Molecular Systems—Energy and Geometry 4.3.2 Benchmark Calculations for Molecular Systems—Vibrational Frequencies 4.3.3 Crystal Structures and Cohesive Energies 4.3.4 Adsorption Energies and Bond Strengths 4.4 How to Use the Rest of this Book 5 DFT Calculations for Surfaces of Solids and Interfaces in Crystals 5.1 Importance of Surfaces 5.2 Periodic Boundary Conditions and Slab Models 5.3 Choosing k Points for Surface Calculations 5.4 Classification of Surfaces by Miller Indices 5.5 Surface Relaxation 5.6 Calculation of Surface Energies 5.7 Symmetric and Asymmetric Slab Models 5.8 Surface Reconstruction 5.9 Adsorbates on Surfaces 5.9.1 Accuracy of Adsorption Energies 5.10 Effects of Surface Coverage 5.11 Grain Boundaries in Solids Exercises Appendix: Calculation Details 6 DFT Calculations of Vibrational Frequencies 6.1 Isolated Molecules 6.2 Vibrations of a Collection of Atoms 6.3 Molecules on Surfaces 6.4 Zero-Point Energies 6.5 Phonons and Delocalized Modes Exercises 7 Calculating Rates of Chemical Processes Using Transition State Theory 7.1 One-Dimensional Example 7.2 Multidimensional Transition State Theory 7.3 Finding Transition States 7.3.1 Elastic Band Method 7.3.2 Nudged Elastic Band Method and the Dimer Method 7.3.3 Initializing NEB Calculations 7.4 Finding the Right Transition States 7.5 Connecting Individual Rates to Overall Dynamics 7.6 Quantum Effects and Other Complications 7.6.1 High Temperatures/Low Barriers 7.6.2 Quantum Tunneling 7.6.3 Zero-Point Energies Exercises Appendix: Calculation Details 8 Equilibrium Phase Diagrams and Electrochemistry with Open Ensemble Methods 8.1 Stability of Bulk Metal Oxides 8.1.1 Examples Including Disorder—Configurational Entropy 8.2 Stability of Metal and Metal Oxide Surfaces 8.3 Multiple Chemical Potentials and Coupled Chemical Reactions 8.4 DFT for Electrochemistry Exercises Appendix: Calculation Details 9 Electronic Structure and Magnetic Properties 9.1 Electronic Density of States 9.2 Local Density of States and Atomic Charges 9.3 Magnetism Exercises 10 Ab Initio Molecular Dynamics 10.1 Classical Molecular Dynamics 10.1.1 Molecular Dynamics with Constant Energy 10.1.2 Molecular Dynamics in the Canonical Ensemble 10.1.3 Practical Aspects of Classical Molecular Dynamics 10.2 Ab Initio Molecular Dynamics: Gaussian Basis Sets in Non-Plane Wave Codes 10.3 Applications of Ab Initio Molecular Dynamics 10.3.1 Exploring Structurally Complex Materials: Liquids and Amorphous Phases 10.3.2 Exploring Complex Energy Surfaces 10.4 Time-Dependent Density Functional Theory Exercises Appendix: Calculation Details 11 Methods beyond “Standard” Calculations 11.1 Choosing a Functional (Revisited) 11.2 Estimating Uncertainties in DFT Results Using the BEEF Approach 11.3 DFT+X Methods for Improved Treatment of Electron Correlation 11.3.1 Dispersion Interactions and DFT-D and D2, D3, TS methods 11.4 Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U 11.5 RPA 11.6 Larger System Sizes with Linear Scaling Methods and Classical Force Fields 11.7 Conclusion

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Book SynopsisMaintaining its general structure and philosophy to encompass modern food microbiology, the fifth edition of this successful text provides updated and revised chapters for students in the biological sciences, food science and practising food microbiologists.

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Book SynopsisExam board: SQALevel: Advanced HigherSubject: ChemistryFirst teaching: August 2019First exam: Summer 2021Trust Scotland''s most popular revision guides to deliver the results you want. The How to Pass series is chosen by students, parents and teachers again and again.This is the only study book that addresses the skills for Advanced Higher Chemistry, as well as the knowledge.> Recap and remember course content. Concise summaries and diagrams cover the important points for each Key Area in the latest SQA specification.> Test your skills and knowledge. Regular ''check-up'' questions throughout the text help you to see if a topic is secure before you move on. This style of active revision is much more effective than simply reading.> Practise exam-style questions. Formal questions with mark allocations are provided at the end of each Key Area, reflecting the types of questions you wi

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Book SynopsisSince the early 1990s, advances in toxicology have allowed scientists to detect traces of adulterant substances in everyday products – even down to parts per billion concentrations. We can now detect the presence of harmful ingredients at levels so low that they actually cause no harm. Nonetheless, we get scared. We are now able to overreact to harmless, negligible sources of contamination and flock to ‘natural’, ‘organic’ and ‘chemical-free’ alternative products at elevated prices instead. This urge is driven in part by a set of interesting psychological quirks called the naturalness preference or biophilia. While exposure to many aspects of nature improves our physical and mental wellbeing, marketers are taking advantage of our naturalness preference by selling us ‘organic’ and ‘natural’ products with no functional advantage, sometimes to the detriment of the environment, and that have the unfortunate added effect of peddling a fear of conventional products that do not make such natural connotations. This fear of chemicals, exaggerated by marketers, has led some of us to seek nature in the form of expensive consumer product, which offer almost none of the benefits of spending time outdoors in real nature (which is free of charge). We thus chase nature in the wrong form. We feel guilt, anxiety and mental stress from being coaxed into paying a hefty premium price for "natural" products that are neither safer nor more effective than conventional ones, and forget to appreciate real nature in the process. This book explores the history of chemical fears and the recent events that amplified it. It describes how consumers, teachers, doctors, lawmakers and journalists can help make better connections with the public by telling stories that are more engaging about chemistry and materials science. Written in a sympathetic way, this book explains both sides of the argument for anyone with an interest in science.Table of ContentsIntroduction; Yearning for Nature; The Natural Delusion; The Naturalness Preference; Chemistry, Chemicals and Chemists; Bad Reputations; Chemophobia as a Weapon; Fighting Chemophobia; Earthrise

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Book SynopsisGain a comprehensive understanding of chemistry and see how it relates to health science with INTRODUCTION TO GENERAL, ORGANIC, AND BIOCHEMISTRY. This bestseller features dynamic art, interesting examples, coverage of the latest issues, and a wide variety of medical and biological applications. As you explore topics such as botulin toxin as a cosmetic agent, implications for the use of antibiotics, and ultraviolet sunscreen, you will see how useful the study of chemistry is to your life. The book's built-in integration with OWLv2 (Online Web Learning) turns your chemistry study time into active experiences that build your comprehension, bring concepts to life, and help you succeed in the course.Table of Contents1. Matter, Energy, and Measurement. 2. Atoms. 3. Chemical Bonds. 4. Chemical Reactions. 5. Gases, Liquids, and Solids. 6. Solutions and Colloids. 7. Reaction Rates and Chemical Equilibrium. 8. Acids and Bases. 9. Nuclear Chemistry. 10. Organic Chemistry. 11. Alkanes. 12. Alkenes, Alkynes, and Aromatic Compounds 13. Alcohols, Ethers, and Thiols. 14. Chirality: The Handedness of Molecules. 15. Amines. 16. Aldehydes and Ketones. 17. Carboxylic Acids. 18. Carboxylic Anhydrides, Esters, and Amides. 19. Carbohydrates. 20. Lipids. 21. Proteins. 22. Enzymes. 23. Chemical Communications: Neurotransmitters and Hormones. 24. Nucleotides, Nucleic Acids, and Heredity. 25. Gene Expression and Protein Synthesis. 26. Bioenergetics: How the Body Converts Food to Energy. 27. Specific Catabolic Pathways: Carbohydrate, Lipid, and Protein Metabolism. 28. Biosynthetic Pathways. 29. Nutrition. 30. Immunochemistry 31. Body Fluids. Appendix 1. Exponential Notation. Appendix 2. Significant Figures. Answers to In-Text and Odd-Numbered End-of-Chapter Problems. Glossary Credits Index.

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Book SynopsisExam Board: AQALevel & Subject: AS ChemistryFirst teaching: September 2015Next exams: June 2023Checked by AQA examiners, this is an essential study and revision guide for the 2015 AQA AS and A-level Year 1 Chemistry specification concentrating on organic chemistry and related physical chemistry topics for Paper 2.Tackle new-style written exam questions with guidance on practical and mathematical skillsAvoid common mistakes and get advice on exams with Exam NotesFocus on just the content you need with Essential NotesMemorise terminology for required practicals and mathematical and Working Scientifically aspectsPractise exam-style questions

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Book SynopsisExam Board: AQALevel & Subject: A-level ChemistryFirst teaching: September 2015Next exams: June 2023Checked by AQA examiners, this is an essential study and revision guide for the 2015 AQA A-level Year 2 Chemistry specification concentrating on inorganic chemistry and related physical chemistry topics for Paper 1.Tackle new-style written exam questions with guidance on practical and mathematical skillsAvoid common mistakes and get advice on exams with Exam NotesFocus on just the content you need with Essential NotesMemorise terminology for required practicals and mathematical and Working Scientifically aspectsPractise exam-style questions

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Book SynopsisWork through practice questions on every topic of the National 5 Chemistry curriculum, then test your understanding with mixed exam question practice.Master even the trickiest of topics by practising tons of questionsCheck your understanding by reviewing the example answers which contain workings-outBuild your confidence with the Mixed Exam Question Practice section, to prepare for the type and level of questions you can expect in the SQA National 5 Chemistry examUnderstand how your exam will be marked with detailed answers to all of the questionsLearn how to approach different types of question with hints and tipsAll answers can be found online at https://collins.co.uk/pages/scottish-curriculum-free-resourcesCan be used at school or at home for revision, homework, independent study or exam practice.For more resources to help you do your very best, why not try Leckie's National 5 Chemistry Complete Revision & Practice (9780008435356).

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Book SynopsisLets you practice at your own pace and reminds you of the important problem-solving techniques you need to remember. This guide includes: 3000 solved problems with solutions; an index to help you quickly locate the types of problems you want to solve; problems like those you'll find on your exams; and, techniques for choosing the correct approach.Table of ContentsStructure and properties; bonding and molecular structure; chemical reactivity and organic reactions; alkanes; cycloalkanes; stereochemistry; alkenes; alkyl halides; alkynes, dienes and orbital symmetry; aromaticity and benzene; aromatic substitution, arenes; spectroscopy and structure proof; alcohols and thiols; ethers, epoxides, glycols and thioethers; aldehydes and ketones; carboxylic acids; acid derivatives; carbanion-enolates and enols; amines; phenols and their derivatives; aromatic heterocyclic compounds; amino acids, peptides and proteins; carbohydrates.

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Book SynopsisTough Test Questions? Missed Lectures? Not Enough Time?Fortunately for you, there's Schaum's. More than 40 million students have trusted Schaum's to help them succeed in the classroom and on exams. Schaum's is the key to faster learning and higher grades in every subject. Each Outline presents all the essential course information in an easy-to-follow, topic-by-topic format. You also get hundreds of examples, solved problems, and practice exercises to test your skills. This Schaum's Outline gives you 830 fully solved problems with complete solutions Clear, concise explanations of all course concepts Coverage of biochemical signaling, genetic engineering, the human genome project, and new recombinant DNA techniques and sequencing b>Fully compatible with your classroom text, Schaum's highlights all the important facts you need to know. Use Schaum's to shorten your study time-and get your best test scores!Schaum's Outlines--ProbleTable of ContentsChapter 1. Cell Ultrastructure; Chapter 2. The Milieux of Living Systems; Chapter 3. Building Blocks of Life; Chapter 4. Proteins; Chapter 5. Regulation of Reaction Rates: Enzymes; Chapter 6. Signal Transduction; Chapter 7. The Flow of Genetic Information; Chapter 8. DNA Replication and Repair; Chapter 9. Transcription and Translation; Chapter 10. Molecular Basis of Energy Balance; Chapter 11. Fate of Dietary Carbohydrate; Chapter 12. Fate of Dietary Lipids; Chapter 13. Fuel Storage, Distribution, and Usage; Chapter 14. Processing of Nitrogen Compounds; Index

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Book SynopsisAbout our authors THEODORE L. BROWN received his Ph.D. from Michigan State University in 1956. Since then, he has been a member of the faculty of the University of Illinois, Urbana-Champaign, where he is now Professor of Chemistry, Emeritus. He served as Vice Chancellor for Research, and Dean of The Graduate College, from 1980 to 1986, and as Founding Director of the Arnold and Mabel Beckman Institute for Advanced Science and Technology from 1987 to 1993. Professor Brown has been an Alfred P. Sloan Foundation Research Fellow and has been awarded a Guggenheim Fellowship. In 1972 he was awarded the American Chemical Society Award for Research in Inorganic Chemistry and received the American Chemical Society Award for Distinguished Service in the Advancement of Inorganic Chemistry in 1993. He has been elected a Fellow of the American Association for the Advancement of Science, the American Academy of Arts and Sciences, and the American Chemical Table of Contents1. Introduction: Matter, Energy, and Measurement 2. Atoms, Molecules, and Ions 3. Chemical Reactions and Reaction Stoichiometry 4. Reactions in Aqueous Solution 5. Thermochemistry 6. Electronic Structure of Atoms 7. Periodic Properties of the Elements 8. Basic Concepts of Chemical Bonding 9. Molecular Geometry and Bonding Theories 10. Gases 11. Liquids and Intermolecular Forces 12. Solids and Modern Materials 13. Properties of Solutions 14. Chemical Kinetics 15. Chemical Equilibrium 16. Acid—Base Equilibria 17. Additional Aspects of Aqueous Equilibria 18. Chemistry of the Environment 19. Chemical Thermodynamics 20. Electrochemistry 21. Nuclear Chemistry 22. Chemistry of the Nonmetals 23. Transition Metals and Coordination Chemistry 24. The Chemistry of Life: Organic and Biological Chemistry Appendices Mathematical Operations Properties of Water Thermodynamic Quantities for Selected Substances at 298.15 K (25 ο C) Aqueous Equilibrium Constants Standard Reduction Potentials at 25 ο C Answers to Selected Exercises Answers to Give It Some Thought Answers to Go Figure Answer to Selected Practice Exercises Glossary Photo and Art Credits

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Book SynopsisAbout our authors THEODORE L. BROWN received his Ph.D. from Michigan State University in 1956. Since then, he has been a member of the faculty of the University of Illinois, Urbana-Champaign, where he is now Professor of Chemistry, Emeritus. He served as Vice Chancellor for Research, and Dean of The Graduate College, from 1980 to 1986, and as Founding Director of the Arnold and Mabel Beckman Institute for Advanced Science and Technology from 1987 to 1993. Professor Brown has been an Alfred P. Sloan Foundation Research Fellow and has been awarded a Guggenheim Fellowship. In 1972 he was awarded the American Chemical Society Award for Research in Inorganic Chemistry and received the American Chemical Society Award for Distinguished Service in the Advancement of Inorganic Chemistry in 1993. He has been elected a Fellow of the American Association for the Advancement of Science, the American Academy of Arts and Sciences, and the American Chemical Table of Contents1. Introduction: Matter, Energy, and Measurement 2. Atoms, Molecules, and Ions 3. Chemical Reactions and Reaction Stoichiometry 4. Reactions in Aqueous Solution 5. Thermochemistry 6. Electronic Structure of Atoms 7. Periodic Properties of the Elements 8. Basic Concepts of Chemical Bonding 9. Molecular Geometry and Bonding Theories 10. Gases 11. Liquids and Intermolecular Forces 12. Solids and Modern Materials 13. Properties of Solutions 14. Chemical Kinetics 15. Chemical Equilibrium 16. Acid—Base Equilibria 17. Additional Aspects of Aqueous Equilibria 18. Chemistry of the Environment 19. Chemical Thermodynamics 20. Electrochemistry 21. Nuclear Chemistry 22. Chemistry of the Nonmetals 23. Transition Metals and Coordination Chemistry 24. The Chemistry of Life: Organic and Biological Chemistry Appendices Mathematical Operations Properties of Water Thermodynamic Quantities for Selected Substances at 298.15 K (25ο C) Aqueous Equilibrium Constants Standard Reduction Potentials at 25ο C Answers to Selected Exercises Answers to Give It Some Thought Answers to Go Figure Answer to Selected Practice Exercises Glossary Photo and Art Credits

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Book SynopsisThis Study Guide was written specifically to assist students using the 5th Edition of Chemistry: A Molecular Approach. It presents the major concepts, theories, and applications discussed in the text in a comprehensive and accessible manner for students. It contains learning objectives, chapter summaries and outlines, as well as examples, self tests and concept questions.Table of ContentsBrief Contents Matter, Measurement, and Problem Solving Atoms and Elements Molecules and Compounds Chemical Reactions and Chemical Quantities Introduction to Solutions and Aqueous Reactions Gases Thermochemistry The Quantum-Mechanical Model of the Atom Periodic Properties of the Elements Chemical Bonding I: The Lewis Model Chemical Bonding II: Molecular Shapes, Valence Bond Theory, and Molecular Orbital Theory Liquids, Solids, and Intermolecular Forces Solids and Modern Materials Solutions Chemical Kinetics Chemical Equilibrium Acids and Bases Aqueous Ionic Equilibrium Free Energy and Thermodynamics Electrochemistry Radioactivity and Nuclear Chemistry Organic Chemistry Biochemistry Chemistry of the Nonmetals Metals and Metallurgy Transition Metals and Coordination Compounds Appendix I Common Mathematical Operations in Chemistry Appendix II Useful Data Appendix III Answers to Selected Exercises Appendix IV Answers to In-Chapter Practice Problems

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Book SynopsisThe processes in a single living cell are akin to that of a city teeming with molecular inhabitants that move, communicate, cooperate, and compete. In this Very Short Introduction, Philip Ball explores the role of the molecule in and around us - how, for example, a single fertilized egg can grow into a multi-celled Mozart, what makes spider''s silk insoluble in the morning dew, and how this molecular dynamism is being captured in the laboratory, promising to reinvent chemistry as the central creative science of the century.ABOUT THE SERIES: The Very Short Introductions series from Oxford University Press contains hundreds of titles in almost every subject area. These pocket-sized books are the perfect way to get ahead in a new subject quickly. Our expert authors combine facts, analysis, perspective, new ideas, and enthusiasm to make interesting and challenging topics highly readable.Trade ReviewReview from previous edition If the intimate workings of molecules seem invisible, through Philip Ball's lively pros we see them--coming to life, helping us live. A special delight of this excellent book is the tie that emerges between the wondrous molecules of nature and those chemists make in the laboratory. * Ronald Hoffmann, Chemistry Nobel Laureate 1981 *Almost no aspect of the exciting advances in molecular research studies at the beginning of the 21st Century has been left untouched and in so doing, Ball has presented an imaginative, personal overview, which is as instructive as it is enjoyable to read. * Harry Kroto, Chemistry Nobel Laureate 1996 *At no point does Stories of the Invisible sacrifice sound science for sound bites - we are in the hands of a scholar and true believer. * John Emsley Nature 20/08/2001 *This is a very readable and non-technical survey . . . All of the ingredients of a good work of ficiton are here. It really is a good bedtime read for all. * THES 04/01/2002 *Stories of the Invisible is a lucid account of the way that chemists see the molecular world . . . the text is enriched with many historical and literature references, and is accessible to the reader untrained in chemistry * THES, 04/01/2002 *Table of Contents1. Engineers of the Invisible: Making molecules ; 2. Vital Signs: The molecules of life ; 3. Take the Strain: Materials from molecules ; 4. The Burning Issue: Molecules and energy ; 5. Good Little Movers: Molecular motors ; 6. Delivering the Message: Molecular communication ; 7. The Chemical Computer: Molecular informatoin ; Notes and Further Reading

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Book SynopsisWhat is it in chocolate that makes us feel good when we eat it? What's the molecule that turns men on? What's the secret of Coca-Cola? In this fascinating book, John Emsley takes us on a guided tour through a rogue's gallery of molecules, some harmful some pleasant, showing how they affect our lives. There are eight galleries in all, full of individual portraits on molecules that are to be found on a daily basis in the home, the environment, and in our bodies - fromcaffeine to teflon, nicotine to zinc.Trade Review'A broad audience, regardless of whether it has a background in chemistry, will enjoy browsing and reading it.' Naturepopular science writing at its best. It is educational, interesting, may prove inspirational and..deserves to find a very wide readership * THES *highly readable and entertaining * New Scientist *

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Book SynopsisPlease note this title is suitable for any student studying:Exam Board: AQA Level: A Level Year 2Subject: Chemistry First teaching: September 2015 First exams: June 2017Written and checked by curriculum and specification experts, this Student Book supports and extends students through the course while delivering the breadth, depth, and skills needed to succeed at A Level and beyond. Covers all the content required for the second year of AQA A Level Chemistry studies.

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Book SynopsisThe maths needed to succeed in A Level Science is harder now than ever before. Suitable for all awarding bodies, this practical handbook addresses all of the maths skills needed for A Level Chemistry specifications. Worked examples, practice questions, ''remember points'' and ''stretch yourself'' questions give students the key knowledge and then the opportunity to practise and build confidence.

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