- Book
- x, 331 pages : illustrations ; 25 cm
- Preface ix 1 From the Onset to the First Large-Scale Industrial Processes 1 1.1 Origin of the Catalytic Era 1 1.2 Berzelius and the Affinity Theory of Catalysis 4 1.3 Discovery of the Occurrence of Catalytic Processes in Living Systems in the Nineteenth Century 6 1.4 Kinetic Interpretation of Catalytic Processes in Solutions: The Birth of Homogeneous Catalysis 8 1.5 Onset of Heterogeneous Catalysis 18 1.6 First Large-Scale Industrial Processes Based on Heterogeneous Catalysts 26 1.6.1 Sulfuric Acid Synthesis 26 1.6.2 Ammonia Problem 29 1.6.3 Ammonia Oxidation Process 32 1.6.4 Ammonia Synthesis 33 1.7 Fischer Tropsch Catalytic Process 40 1.8 Methanol Synthesis 44 1.9 Acetylene Production and Utilization 46 1.10 Anthraquinone Process for Hydrogen Peroxide Production 47 References 49 2 Historical Development of Theories of Catalysis 59 2.1 Heterogeneous Catalysis 59 2.2 Chemical Kinetics and the Mechanisms of Catalysis 62 2.3 Electronic Theory of Catalysis: Active Sites 72 References 76 3 Catalytic Processes Associated with Hydrocarbons and the Petroleum Industry 83 3.1 Petroleum and Polymer Eras 83 3.2 Catalytic Cracking, Isomerization, and Alkylation of Petroleum Fractions 84 3.3 Reforming Catalysts 91 3.4 Hydrodesulfurization (HDS) Processes 93 3.5 Hydrocarbon Hydrogenation Reactions with Heterogeneous Catalysts 94 3.6 Olefin Polymerization: Ziegler Natta, Metallocenes, and Phillips Catalysts 98 3.7 Selective Oxidation Reactions 109 3.7.1 Alkane Oxidation 109 3.7.2 Olefin Oxidation 110 3.7.3 Aromatic Compounds Oxidation 111 3.8 Ammoximation and Oxychlorination of Olefins 113 3.9 Ethylbenzene and Styrene Catalytic Synthesis 117 3.10 Heterogeneous Metathesis 118 3.11 Catalytic Synthesis of Carbon Nanotubes and Graphene from Hydrocarbon Feedstocks 119 References 121 4 Surface Science Methods in the Second Half of the Twentieth Century 131 4.1 Real Dispersed Catalysts versus Single Crystals: A Decreasing Gap 131 4.2 Physical Methods for the Study of Dispersed Systems and Real Catalysts 132 4.3 Surface Science of Single-Crystal Faces and of Well-defined Systems 139 References 147 5 Development of Homogeneous Catalysis and Organocatalysis 155 5.1 Introductory Remarks 155 5.2 Homogeneous Acid and Bases as Catalysts: G. Olah Contribution 156 5.3 Organometallic Catalysts 161 5.4 Asymmetric Epoxidation Catalysts 175 5.5 Olefin Oligomerization Catalysts 179 5.6 Organometallic Metathesis 180 5.7 Cross-Coupling Reactions 186 5.8 Pd(II)-Based Complexes and Oxidation of Methane to Methanol 190 5.9 Non-transition Metal Catalysis, Organocatalysis, and Organo-Organometallic Catalysis Combination 191 5.9.1 Metal-Free Hydrogen Activation and Hydrogenation 192 5.9.2 Amino Catalysis 193 5.10 Bio-inspired Homogeneous Catalysts 194 References 195 6 Material Science and Catalysis Design 205 6.1 Metallic Catalysts 205 6.2 Oxides and Mixed Oxides 208 6.2.1 SiO2 and SiO2-Based Catalysts and Processes 209 6.2.2 Al2O3 and Al2O3-Based Catalysts and Processes 211 6.2.3 SiO2 Al2O3 and SiO2 Al2O3-Based Catalysts and Processes 211 6.2.4 MgO and MgO-Based Catalysts and Processes 212 6.2.5 ZrO2 and ZrO2-Based Catalysts and Processes 212 6.3 Design of Catalysts with Shape and Transition-State Selectivity 213 6.4 Zeolites and Zeolitic Materials: Historical Details 214 6.5 Zeolites and Zeolitic Materials Structure 218 6.6 Shape-Selective Reactions Catalyzed by Zeolites and Zeolitic Materials 221 6.6.1 Alkanes- and Alkene-Cracking and Isomerization 222 6.6.2 Aromatic Ring Positional Isomerizations 223 6.6.3 Synthesis of Ethyl Benzene, Cumene, and Alkylation of Aromatic Molecules 224 6.6.4 Friedel Crafts Acylation of Aromatic Molecules 225 6.6.5 Toluene Alkylation with Methanol 225 6.6.6 Asaki Process for Cyclohexanol Synthesis 226 6.6.7 Methanol-to-Olefins (MTO) Process 226 6.6.8 Nitto Process 227 6.6.9 Butylamine Synthesis 227 6.6.10 Beckman Rearrangements on Silicalite Catalyst 227 6.6.11 Partial Oxidation Reactions Using Titanium Silicalite 227 6.6.12 Nylon-6 Synthesis: The Role of Zeolitic Catalysts 229 6.6.13 Pharmaceutical Product Synthesis 229 6.7 Organic Inorganic Hybrid Zeolitic Materials and Inorganic Microporous Solids 230 6.7.1 Organic Inorganic Hybrid Zeolitic Materials 230 6.7.2 ETS-10: A Microporous Material Containing Monodimensional TiO2 Chains 231 6.7.3 Hydrotalcites: Microporous Solids with Exchangeable Anions 232 6.8 Microporous Polymers and Metal Organic Frameworks (MOFs) 232 6.8.1 Microporous Polymers 232 6.8.2 Metal organic Frameworks 234 References 235 7 Photocatalysis 243 7.1 Photochemistry and Photocatalysis: Interwoven Branches of Science 243 7.2 Photochemistry Onset 245 7.3 Physical Methods in Photochemistry 249 7.4 Heterogeneous and Homogeneous Photocatalysis 251 7.5 Natural Photosynthesis as Model of Photocatalysis 253 7.6 Water Splitting, CO2 Reduction, and Pollutant Degradation: The Most Investigated Artificial Photocatalytic Processes 256 7.6.1 Water Splitting 257 7.6.2 CO2 Photoreduction 261 7.6.3 Photocatalysis in Environmental Protection 263 References 264 8 Enzymatic Catalysis 269 8.1 Early History of Enzymes 269 8.2 Proteins and Their Role in Enzymatic Catalysis 273 8.3 Enzymes/Coenzymes Structure and Catalytic Activity 284 8.4 Mechanism of Enzyme Catalysis 288 8.5 Biocatalysis 294 References 295 9 Miscellanea 299 9.1 Heterogeneous and Homogeneous Catalysis in Prebiotic Chemistry 299 9.2 Opportunities for Catalysis in the Twenty-First Century and the Green Chemistry 312 References 317 Index 321.
- (source: Nielsen Book Data)9781119181262 20170612
(source: Nielsen Book Data)9781119181262 20170612
- Preface ix 1 From the Onset to the First Large-Scale Industrial Processes 1 1.1 Origin of the Catalytic Era 1 1.2 Berzelius and the Affinity Theory of Catalysis 4 1.3 Discovery of the Occurrence of Catalytic Processes in Living Systems in the Nineteenth Century 6 1.4 Kinetic Interpretation of Catalytic Processes in Solutions: The Birth of Homogeneous Catalysis 8 1.5 Onset of Heterogeneous Catalysis 18 1.6 First Large-Scale Industrial Processes Based on Heterogeneous Catalysts 26 1.6.1 Sulfuric Acid Synthesis 26 1.6.2 Ammonia Problem 29 1.6.3 Ammonia Oxidation Process 32 1.6.4 Ammonia Synthesis 33 1.7 Fischer Tropsch Catalytic Process 40 1.8 Methanol Synthesis 44 1.9 Acetylene Production and Utilization 46 1.10 Anthraquinone Process for Hydrogen Peroxide Production 47 References 49 2 Historical Development of Theories of Catalysis 59 2.1 Heterogeneous Catalysis 59 2.2 Chemical Kinetics and the Mechanisms of Catalysis 62 2.3 Electronic Theory of Catalysis: Active Sites 72 References 76 3 Catalytic Processes Associated with Hydrocarbons and the Petroleum Industry 83 3.1 Petroleum and Polymer Eras 83 3.2 Catalytic Cracking, Isomerization, and Alkylation of Petroleum Fractions 84 3.3 Reforming Catalysts 91 3.4 Hydrodesulfurization (HDS) Processes 93 3.5 Hydrocarbon Hydrogenation Reactions with Heterogeneous Catalysts 94 3.6 Olefin Polymerization: Ziegler Natta, Metallocenes, and Phillips Catalysts 98 3.7 Selective Oxidation Reactions 109 3.7.1 Alkane Oxidation 109 3.7.2 Olefin Oxidation 110 3.7.3 Aromatic Compounds Oxidation 111 3.8 Ammoximation and Oxychlorination of Olefins 113 3.9 Ethylbenzene and Styrene Catalytic Synthesis 117 3.10 Heterogeneous Metathesis 118 3.11 Catalytic Synthesis of Carbon Nanotubes and Graphene from Hydrocarbon Feedstocks 119 References 121 4 Surface Science Methods in the Second Half of the Twentieth Century 131 4.1 Real Dispersed Catalysts versus Single Crystals: A Decreasing Gap 131 4.2 Physical Methods for the Study of Dispersed Systems and Real Catalysts 132 4.3 Surface Science of Single-Crystal Faces and of Well-defined Systems 139 References 147 5 Development of Homogeneous Catalysis and Organocatalysis 155 5.1 Introductory Remarks 155 5.2 Homogeneous Acid and Bases as Catalysts: G. Olah Contribution 156 5.3 Organometallic Catalysts 161 5.4 Asymmetric Epoxidation Catalysts 175 5.5 Olefin Oligomerization Catalysts 179 5.6 Organometallic Metathesis 180 5.7 Cross-Coupling Reactions 186 5.8 Pd(II)-Based Complexes and Oxidation of Methane to Methanol 190 5.9 Non-transition Metal Catalysis, Organocatalysis, and Organo-Organometallic Catalysis Combination 191 5.9.1 Metal-Free Hydrogen Activation and Hydrogenation 192 5.9.2 Amino Catalysis 193 5.10 Bio-inspired Homogeneous Catalysts 194 References 195 6 Material Science and Catalysis Design 205 6.1 Metallic Catalysts 205 6.2 Oxides and Mixed Oxides 208 6.2.1 SiO2 and SiO2-Based Catalysts and Processes 209 6.2.2 Al2O3 and Al2O3-Based Catalysts and Processes 211 6.2.3 SiO2 Al2O3 and SiO2 Al2O3-Based Catalysts and Processes 211 6.2.4 MgO and MgO-Based Catalysts and Processes 212 6.2.5 ZrO2 and ZrO2-Based Catalysts and Processes 212 6.3 Design of Catalysts with Shape and Transition-State Selectivity 213 6.4 Zeolites and Zeolitic Materials: Historical Details 214 6.5 Zeolites and Zeolitic Materials Structure 218 6.6 Shape-Selective Reactions Catalyzed by Zeolites and Zeolitic Materials 221 6.6.1 Alkanes- and Alkene-Cracking and Isomerization 222 6.6.2 Aromatic Ring Positional Isomerizations 223 6.6.3 Synthesis of Ethyl Benzene, Cumene, and Alkylation of Aromatic Molecules 224 6.6.4 Friedel Crafts Acylation of Aromatic Molecules 225 6.6.5 Toluene Alkylation with Methanol 225 6.6.6 Asaki Process for Cyclohexanol Synthesis 226 6.6.7 Methanol-to-Olefins (MTO) Process 226 6.6.8 Nitto Process 227 6.6.9 Butylamine Synthesis 227 6.6.10 Beckman Rearrangements on Silicalite Catalyst 227 6.6.11 Partial Oxidation Reactions Using Titanium Silicalite 227 6.6.12 Nylon-6 Synthesis: The Role of Zeolitic Catalysts 229 6.6.13 Pharmaceutical Product Synthesis 229 6.7 Organic Inorganic Hybrid Zeolitic Materials and Inorganic Microporous Solids 230 6.7.1 Organic Inorganic Hybrid Zeolitic Materials 230 6.7.2 ETS-10: A Microporous Material Containing Monodimensional TiO2 Chains 231 6.7.3 Hydrotalcites: Microporous Solids with Exchangeable Anions 232 6.8 Microporous Polymers and Metal Organic Frameworks (MOFs) 232 6.8.1 Microporous Polymers 232 6.8.2 Metal organic Frameworks 234 References 235 7 Photocatalysis 243 7.1 Photochemistry and Photocatalysis: Interwoven Branches of Science 243 7.2 Photochemistry Onset 245 7.3 Physical Methods in Photochemistry 249 7.4 Heterogeneous and Homogeneous Photocatalysis 251 7.5 Natural Photosynthesis as Model of Photocatalysis 253 7.6 Water Splitting, CO2 Reduction, and Pollutant Degradation: The Most Investigated Artificial Photocatalytic Processes 256 7.6.1 Water Splitting 257 7.6.2 CO2 Photoreduction 261 7.6.3 Photocatalysis in Environmental Protection 263 References 264 8 Enzymatic Catalysis 269 8.1 Early History of Enzymes 269 8.2 Proteins and Their Role in Enzymatic Catalysis 273 8.3 Enzymes/Coenzymes Structure and Catalytic Activity 284 8.4 Mechanism of Enzyme Catalysis 288 8.5 Biocatalysis 294 References 295 9 Miscellanea 299 9.1 Heterogeneous and Homogeneous Catalysis in Prebiotic Chemistry 299 9.2 Opportunities for Catalysis in the Twenty-First Century and the Green Chemistry 312 References 317 Index 321.
- (source: Nielsen Book Data)9781119181262 20170612
(source: Nielsen Book Data)9781119181262 20170612
Science Library (Li and Ma)
Science Library (Li and Ma) | Status |
---|---|
Stacks | |
QD505 .Z43 2017 | Unknown |
2. Elements of physical chemistry [2017]
- Book
- xxv, 626 pages : colour illustrations ; 27 cm
- FOCUS 1: THE PROPERTIES OF GASES-- FOCUS 2: THE FIRST LAW OF THERMODYNAMICS-- FOCUS 3: THE SECOND LAW OF THERMODYNAMICS-- FOCUS 4: PHYSICAL TRANSFORMATIONS-- FOCUS 5: CHEMICAL CHANGE-- FOCUS 6: CHEMICAL KINETICS-- FOCUS 7: QUANTUM THEORY-- FOCUS 8: ATOMIC STRUCTURE-- FOCUS 9: THE CHEMICAL BOND-- FOCUS 10: MOLECULAR INTERACTIONS-- FOCUS 11: MOLECULAR SPECTROSCOPY-- FOCUS 12: STATISTICAL THERMODYNAMICS-- FOCUS 13: MAGNETIC RESONANCE-- FOCUS 14: MACROMOLECULES AND AGGREGATES-- FOCUS 15: SOLIDS.
- (source: Nielsen Book Data)9780198727873 20170313
(source: Nielsen Book Data)9780198727873 20170313
- FOCUS 1: THE PROPERTIES OF GASES-- FOCUS 2: THE FIRST LAW OF THERMODYNAMICS-- FOCUS 3: THE SECOND LAW OF THERMODYNAMICS-- FOCUS 4: PHYSICAL TRANSFORMATIONS-- FOCUS 5: CHEMICAL CHANGE-- FOCUS 6: CHEMICAL KINETICS-- FOCUS 7: QUANTUM THEORY-- FOCUS 8: ATOMIC STRUCTURE-- FOCUS 9: THE CHEMICAL BOND-- FOCUS 10: MOLECULAR INTERACTIONS-- FOCUS 11: MOLECULAR SPECTROSCOPY-- FOCUS 12: STATISTICAL THERMODYNAMICS-- FOCUS 13: MAGNETIC RESONANCE-- FOCUS 14: MACROMOLECULES AND AGGREGATES-- FOCUS 15: SOLIDS.
- (source: Nielsen Book Data)9780198727873 20170313
(source: Nielsen Book Data)9780198727873 20170313
Science Library (Li and Ma)
Science Library (Li and Ma) | Status |
---|---|
Stacks | |
QD453.3 .A85 2017 | Unknown |
3. Introduction to computational chemistry [2017]
- Book
- xxii, 638 pages : illustrations ; 25 cm
- Preface to the First Edition xv Preface to the Second Edition xix Preface to the Third Edition xxi 1 Introduction 1 1.1 Fundamental Issues 2 1.2 Describing the System 3 1.3 Fundamental Forces 3 1.4 The Dynamical Equation 5 1.5 Solving the Dynamical Equation 7 1.6 Separation of Variables 8 1.7 Classical Mechanics 11 1.8 Quantum Mechanics 13 1.9 Chemistry 18 References 19 2 Force Field Methods 20 2.1 Introduction 20 2.2 The Force Field Energy 21 2.3 Force Field Parameterization 53 2.4 Differences in Atomistic Force Fields 62 2.5 Water Models 66 2.6 Coarse Grained Force Fields 67 2.7 Computational Considerations 69 2.8 Validation of Force Fields 71 2.9 Practical Considerations 73 2.10 Advantages and Limitations of Force Field Methods 73 2.11 Transition Structure Modeling 74 2.12 Hybrid Force Field Electronic Structure Methods 78 References 82 3 Hartree Fock Theory 88 3.1 The Adiabatic and Born Oppenheimer Approximations 90 3.2 Hartree FockTheory 94 3.3 The Energy of a Slater Determinant 95 3.4 Koopmans Theorem 100 3.5 The Basis Set Approximation 101 3.6 An Alternative Formulation of the Variational Problem 105 3.7 Restricted and Unrestricted Hartree Fock 106 3.8 SCF Techniques 108 3.9 Periodic Systems 119 References 121 4 Electron Correlation Methods 124 4.1 Excited Slater Determinants 125 4.2 Configuration Interaction 128 4.3 Illustrating how CI Accounts for Electron Correlation, and the RHF Dissociation Problem 135 4.4 The UHF Dissociation and the Spin Contamination Problem 138 4.5 Size Consistency and Size Extensivity 142 4.6 Multiconfiguration Self-Consistent Field 143 4.7 Multireference Configuration Interaction 148 4.8 Many-Body Perturbation Theory 148 4.9 Coupled Cluster 157 4.10 Connections between Coupled Cluster, Configuration Interaction and Perturbation Theory 162 4.11 Methods Involving the Interelectronic Distance 166 4.12 Techniques for Improving the Computational Efficiency 169 4.13 Summary of Electron Correlation Methods 174 4.14 Excited States 176 4.15 Quantum Monte Carlo Methods 183 References 185 5 Basis Sets 188 5.1 Slater- and Gaussian-Type Orbitals 189 5.2 Classification of Basis Sets 190 5.3 Construction of Basis Sets 194 5.4 Examples of Standard Basis Sets 200 5.5 Plane Wave Basis Functions 208 5.6 Grid and Wavelet Basis Sets 210 5.7 Fitting Basis Sets 211 5.8 Computational Issues 211 5.9 Basis Set Extrapolation 212 5.10 Composite Extrapolation Procedures 215 5.11 Isogyric and Isodesmic Reactions 222 5.12 Effective Core Potentials 223 5.13 Basis Set Superposition and Incompleteness Errors 226 References 228 6 Density Functional Methods 233 6.1 Orbital-Free Density Functional Theory 234 6.2 Kohn Sham Theory 235 6.3 Reduced Density Matrix and Density Cumulant Methods 237 6.4 Exchange and Correlation Holes 241 6.5 Exchange Correlation Functionals 244 6.6 Performance of Density Functional Methods 258 6.7 Computational Considerations 260 6.8 Differences between Density Functional Theory and Hartree-Fock 262 6.9 Time-Dependent Density Functional Theory (TDDFT) 263 6.10 Ensemble Density Functional Theory 268 6.11 Density Functional Theory Problems 269 6.12 Final Considerations 269 References 270 7 Semi-empirical Methods 275 7.1 Neglect of Diatomic Differential Overlap (NDDO) Approximation 276 7.2 Intermediate Neglect of Differential Overlap (INDO) Approximation 277 7.3 Complete Neglect of Differential Overlap (CNDO) Approximation 277 7.4 Parameterization 278 7.5 Huckel Theory 283 7.6 Tight-Binding Density Functional Theory 285 7.7 Performance of Semi-empirical Methods 287 7.8 Advantages and Limitations of Semi-empirical Methods 289 References 290 8 Valence Bond Methods 291 8.1 Classical Valence Bond Theory 292 8.2 Spin-Coupled Valence Bond Theory 293 8.3 Generalized Valence Bond Theory 297 References 298 9 Relativistic Methods 299 9.1 The Dirac Equation 300 9.2 Connections between the Dirac and Schrodinger Equations 302 9.3 Many-Particle Systems 306 9.4 Four-Component Calculations 309 9.5 Two-Component Calculations 310 9.6 Relativistic Effects 313 References 315 10 Wave Function Analysis 317 10.1 Population Analysis Based on Basis Functions 317 10.2 Population Analysis Based on the Electrostatic Potential 320 10.3 Population Analysis Based on the Electron Density 323 10.4 Localized Orbitals 329 10.5 Natural Orbitals 333 10.6 Computational Considerations 337 10.7 Examples 338 References 339 11 Molecular Properties 341 11.1 Examples of Molecular Properties 343 11.2 Perturbation Methods 347 11.3 Derivative Techniques 349 11.4 Response and Propagator Methods 351 11.5 Lagrangian Techniques 351 11.6 Wave Function Response 353 11.7 Electric Field Perturbation 357 11.8 Magnetic Field Perturbation 358 11.9 Geometry Perturbations 367 11.10 Time-Dependent Perturbations 372 11.11 Rotational and Vibrational Corrections 377 11.12 Environmental Effects 378 11.13 Relativistic Corrections 378 References 378 12 Illustrating the Concepts 380 12.1 Geometry Convergence 380 12.2 Total Energy Convergence 383 12.3 Dipole Moment Convergence 385 12.4 Vibrational Frequency Convergence 386 12.5 Bond Dissociation Curves 389 12.6 Angle Bending Curves 394 12.7 Problematic Systems 396 12.8 Relative Energies of C4H6 Isomers 399 References 402 13 Optimization Techniques 404 13.1 Optimizing Quadratic Functions 405 13.2 Optimizing General Functions: Finding Minima 407 13.3 Choice of Coordinates 415 13.4 Optimizing General Functions: Finding Saddle Points (Transition Structures) 418 13.5 Constrained Optimizations 431 13.6 Global Minimizations and Sampling 433 13.7 Molecular Docking 440 13.8 Intrinsic Reaction Coordinate Methods 441 References 444 14 Statistical Mechanics and Transition State Theory 447 14.1 Transition State Theory 447 14.2 Rice Ramsperger Kassel Marcus Theory 450 14.3 Dynamical Effects 451 14.4 StatisticalMechanics 452 14.5 The Ideal Gas, Rigid-Rotor Harmonic-Oscillator Approximation 454 14.6 Condensed Phases 464 References 468 15 Simulation Techniques 469 15.1 Monte Carlo Methods 472 15.2 Time-Dependent Methods 474 15.3 Periodic Boundary Conditions 491 15.4 Extracting Information from Simulations 494 15.5 Free Energy Methods 499 15.6 Solvation Models 502 References 511 16 Qualitative Theories 515 16.1 Frontier Molecular Orbital Theory 515 16.2 Concepts from Density Functional Theory 519 16.3 Qualitative Molecular Orbital Theory 522 16.4 Energy Decomposition Analyses 524 16.5 Orbital Correlation Diagrams: TheWoodward Hoffmann Rules 526 16.6 The Bell Evans Polanyi Principle/Hammond Postulate/Marcus Theory 534 16.7 More O Ferrall Jencks Diagrams 538 References 541 17 Mathematical Methods 543 17.1 Numbers, Vectors, Matrices and Tensors 543 17.2 Change of Coordinate System 549 17.3 Coordinates, Functions, Functionals, Operators and Superoperators 560 17.3.1 Differential Operators 562 17.4 Normalization, Orthogonalization and Projection 563 17.5 Differential Equations 565 17.6 Approximating Functions 568 17.7 Fourier and Laplace Transformations 577 17.8 Surfaces 577 References 580 18 Statistics and QSAR 581 18.1 Introduction 581 18.2 Elementary Statistical Measures 583 18.3 Correlation between Two Sets of Data 585 18.4 Correlation between Many Sets of Data 588 18.5 Quantitative Structure Activity Relationships (QSAR) 595 18.6 Non-linear Correlation Methods 597 18.7 Clustering Methods 598 References 604 19 Concluding Remarks 605 Appendix A 608 Notation 608 Appendix B 614 The Variational Principle 614 The Hohenberg Kohn Theorems 615 The Adiabatic Connection Formula 616 Reference 617 Appendix C 618 Atomic Units 618 Appendix D 619 Z Matrix Construction 619 Appendix E 627 First and Second Quantization 627 References 628 Index 629.
- (source: Nielsen Book Data)9781118825990 20170327
(source: Nielsen Book Data)9781118825990 20170327
- Preface to the First Edition xv Preface to the Second Edition xix Preface to the Third Edition xxi 1 Introduction 1 1.1 Fundamental Issues 2 1.2 Describing the System 3 1.3 Fundamental Forces 3 1.4 The Dynamical Equation 5 1.5 Solving the Dynamical Equation 7 1.6 Separation of Variables 8 1.7 Classical Mechanics 11 1.8 Quantum Mechanics 13 1.9 Chemistry 18 References 19 2 Force Field Methods 20 2.1 Introduction 20 2.2 The Force Field Energy 21 2.3 Force Field Parameterization 53 2.4 Differences in Atomistic Force Fields 62 2.5 Water Models 66 2.6 Coarse Grained Force Fields 67 2.7 Computational Considerations 69 2.8 Validation of Force Fields 71 2.9 Practical Considerations 73 2.10 Advantages and Limitations of Force Field Methods 73 2.11 Transition Structure Modeling 74 2.12 Hybrid Force Field Electronic Structure Methods 78 References 82 3 Hartree Fock Theory 88 3.1 The Adiabatic and Born Oppenheimer Approximations 90 3.2 Hartree FockTheory 94 3.3 The Energy of a Slater Determinant 95 3.4 Koopmans Theorem 100 3.5 The Basis Set Approximation 101 3.6 An Alternative Formulation of the Variational Problem 105 3.7 Restricted and Unrestricted Hartree Fock 106 3.8 SCF Techniques 108 3.9 Periodic Systems 119 References 121 4 Electron Correlation Methods 124 4.1 Excited Slater Determinants 125 4.2 Configuration Interaction 128 4.3 Illustrating how CI Accounts for Electron Correlation, and the RHF Dissociation Problem 135 4.4 The UHF Dissociation and the Spin Contamination Problem 138 4.5 Size Consistency and Size Extensivity 142 4.6 Multiconfiguration Self-Consistent Field 143 4.7 Multireference Configuration Interaction 148 4.8 Many-Body Perturbation Theory 148 4.9 Coupled Cluster 157 4.10 Connections between Coupled Cluster, Configuration Interaction and Perturbation Theory 162 4.11 Methods Involving the Interelectronic Distance 166 4.12 Techniques for Improving the Computational Efficiency 169 4.13 Summary of Electron Correlation Methods 174 4.14 Excited States 176 4.15 Quantum Monte Carlo Methods 183 References 185 5 Basis Sets 188 5.1 Slater- and Gaussian-Type Orbitals 189 5.2 Classification of Basis Sets 190 5.3 Construction of Basis Sets 194 5.4 Examples of Standard Basis Sets 200 5.5 Plane Wave Basis Functions 208 5.6 Grid and Wavelet Basis Sets 210 5.7 Fitting Basis Sets 211 5.8 Computational Issues 211 5.9 Basis Set Extrapolation 212 5.10 Composite Extrapolation Procedures 215 5.11 Isogyric and Isodesmic Reactions 222 5.12 Effective Core Potentials 223 5.13 Basis Set Superposition and Incompleteness Errors 226 References 228 6 Density Functional Methods 233 6.1 Orbital-Free Density Functional Theory 234 6.2 Kohn Sham Theory 235 6.3 Reduced Density Matrix and Density Cumulant Methods 237 6.4 Exchange and Correlation Holes 241 6.5 Exchange Correlation Functionals 244 6.6 Performance of Density Functional Methods 258 6.7 Computational Considerations 260 6.8 Differences between Density Functional Theory and Hartree-Fock 262 6.9 Time-Dependent Density Functional Theory (TDDFT) 263 6.10 Ensemble Density Functional Theory 268 6.11 Density Functional Theory Problems 269 6.12 Final Considerations 269 References 270 7 Semi-empirical Methods 275 7.1 Neglect of Diatomic Differential Overlap (NDDO) Approximation 276 7.2 Intermediate Neglect of Differential Overlap (INDO) Approximation 277 7.3 Complete Neglect of Differential Overlap (CNDO) Approximation 277 7.4 Parameterization 278 7.5 Huckel Theory 283 7.6 Tight-Binding Density Functional Theory 285 7.7 Performance of Semi-empirical Methods 287 7.8 Advantages and Limitations of Semi-empirical Methods 289 References 290 8 Valence Bond Methods 291 8.1 Classical Valence Bond Theory 292 8.2 Spin-Coupled Valence Bond Theory 293 8.3 Generalized Valence Bond Theory 297 References 298 9 Relativistic Methods 299 9.1 The Dirac Equation 300 9.2 Connections between the Dirac and Schrodinger Equations 302 9.3 Many-Particle Systems 306 9.4 Four-Component Calculations 309 9.5 Two-Component Calculations 310 9.6 Relativistic Effects 313 References 315 10 Wave Function Analysis 317 10.1 Population Analysis Based on Basis Functions 317 10.2 Population Analysis Based on the Electrostatic Potential 320 10.3 Population Analysis Based on the Electron Density 323 10.4 Localized Orbitals 329 10.5 Natural Orbitals 333 10.6 Computational Considerations 337 10.7 Examples 338 References 339 11 Molecular Properties 341 11.1 Examples of Molecular Properties 343 11.2 Perturbation Methods 347 11.3 Derivative Techniques 349 11.4 Response and Propagator Methods 351 11.5 Lagrangian Techniques 351 11.6 Wave Function Response 353 11.7 Electric Field Perturbation 357 11.8 Magnetic Field Perturbation 358 11.9 Geometry Perturbations 367 11.10 Time-Dependent Perturbations 372 11.11 Rotational and Vibrational Corrections 377 11.12 Environmental Effects 378 11.13 Relativistic Corrections 378 References 378 12 Illustrating the Concepts 380 12.1 Geometry Convergence 380 12.2 Total Energy Convergence 383 12.3 Dipole Moment Convergence 385 12.4 Vibrational Frequency Convergence 386 12.5 Bond Dissociation Curves 389 12.6 Angle Bending Curves 394 12.7 Problematic Systems 396 12.8 Relative Energies of C4H6 Isomers 399 References 402 13 Optimization Techniques 404 13.1 Optimizing Quadratic Functions 405 13.2 Optimizing General Functions: Finding Minima 407 13.3 Choice of Coordinates 415 13.4 Optimizing General Functions: Finding Saddle Points (Transition Structures) 418 13.5 Constrained Optimizations 431 13.6 Global Minimizations and Sampling 433 13.7 Molecular Docking 440 13.8 Intrinsic Reaction Coordinate Methods 441 References 444 14 Statistical Mechanics and Transition State Theory 447 14.1 Transition State Theory 447 14.2 Rice Ramsperger Kassel Marcus Theory 450 14.3 Dynamical Effects 451 14.4 StatisticalMechanics 452 14.5 The Ideal Gas, Rigid-Rotor Harmonic-Oscillator Approximation 454 14.6 Condensed Phases 464 References 468 15 Simulation Techniques 469 15.1 Monte Carlo Methods 472 15.2 Time-Dependent Methods 474 15.3 Periodic Boundary Conditions 491 15.4 Extracting Information from Simulations 494 15.5 Free Energy Methods 499 15.6 Solvation Models 502 References 511 16 Qualitative Theories 515 16.1 Frontier Molecular Orbital Theory 515 16.2 Concepts from Density Functional Theory 519 16.3 Qualitative Molecular Orbital Theory 522 16.4 Energy Decomposition Analyses 524 16.5 Orbital Correlation Diagrams: TheWoodward Hoffmann Rules 526 16.6 The Bell Evans Polanyi Principle/Hammond Postulate/Marcus Theory 534 16.7 More O Ferrall Jencks Diagrams 538 References 541 17 Mathematical Methods 543 17.1 Numbers, Vectors, Matrices and Tensors 543 17.2 Change of Coordinate System 549 17.3 Coordinates, Functions, Functionals, Operators and Superoperators 560 17.3.1 Differential Operators 562 17.4 Normalization, Orthogonalization and Projection 563 17.5 Differential Equations 565 17.6 Approximating Functions 568 17.7 Fourier and Laplace Transformations 577 17.8 Surfaces 577 References 580 18 Statistics and QSAR 581 18.1 Introduction 581 18.2 Elementary Statistical Measures 583 18.3 Correlation between Two Sets of Data 585 18.4 Correlation between Many Sets of Data 588 18.5 Quantitative Structure Activity Relationships (QSAR) 595 18.6 Non-linear Correlation Methods 597 18.7 Clustering Methods 598 References 604 19 Concluding Remarks 605 Appendix A 608 Notation 608 Appendix B 614 The Variational Principle 614 The Hohenberg Kohn Theorems 615 The Adiabatic Connection Formula 616 Reference 617 Appendix C 618 Atomic Units 618 Appendix D 619 Z Matrix Construction 619 Appendix E 627 First and Second Quantization 627 References 628 Index 629.
- (source: Nielsen Book Data)9781118825990 20170327
(source: Nielsen Book Data)9781118825990 20170327
Science Library (Li and Ma)
Science Library (Li and Ma) | Status |
---|---|
Stacks | |
QD455.3 .E4 J46 2017 | Unknown |
QD455.3 .E4 J46 2017 | Unknown On reserve at Li and Ma Science Library 2-hour loan |
CHEM-261-01
- Course
- CHEM-261-01 -- Computational Chemistry
- Instructor(s)
- Markland, Thomas Edward
- Book
- ix, 701 pages : illustrations ; 28 cm
- Interpretive tools
- States of matter
- Thermodynamics
- Physical properties determination
- Nonelectrolytes
- Electrolyte solutions
- Ionic equilibria
- Buffered and isotonic solutions
- Solubility and distribution phenomena
- Complexation and protein binding
- Diffusion
- Biopharmaceutics
- Drug release and dissolution
- Chemical kinetics and stability
- Interfacial phenomena
- Rheology
- Colloidal dispersions & nanotechnology
- Coarse dispersions
- Micromeritics
- Pharmaceutical biotechnology
- Pharmaceutical polymers
- Compounding
- Excipients
- Oral solid dosage forms
- Drug delivery systems and drug product design.
(source: Nielsen Book Data)9781451191455 20170213
- Interpretive tools
- States of matter
- Thermodynamics
- Physical properties determination
- Nonelectrolytes
- Electrolyte solutions
- Ionic equilibria
- Buffered and isotonic solutions
- Solubility and distribution phenomena
- Complexation and protein binding
- Diffusion
- Biopharmaceutics
- Drug release and dissolution
- Chemical kinetics and stability
- Interfacial phenomena
- Rheology
- Colloidal dispersions & nanotechnology
- Coarse dispersions
- Micromeritics
- Pharmaceutical biotechnology
- Pharmaceutical polymers
- Compounding
- Excipients
- Oral solid dosage forms
- Drug delivery systems and drug product design.
(source: Nielsen Book Data)9781451191455 20170213
Science Library (Li and Ma)
Science Library (Li and Ma) | Status |
---|---|
Stacks | |
RS403 .M34 2017 | Unknown |
5. Modern developments in catalysis [2017]
- Book
- xxvi, 320 pages : illustrations (some color) ; 24 cm
The UK Catalysis Hub is a consortium of universities working together on fundamental and applied research to find out how catalysts work and to improve their effectiveness. The contribution of catalysis to manufacturing contributes to almost 40% of global GDP, making development and innovation within the field integral to industry.Modern Developments in Catalysis provides a review of current research and practise on catalysis, focussing on five main themes: catalysis design, environmental catalysis, catalysis and energy, chemical transformation and biocatalysis and biotransformations. Topics range from complex reactions to the intricacies of catalyst preparation for supported nanoparticles, while chapters illustrate the challenges facing catalytic science and the directions in which the field is developing. Edited by leaders of the UK Hub, this book provides insight into one of the most important areas of modern chemistry - it represents a unique learning opportunity for students and professionals studying and working towards speeding-up, improving and increasing the rate of catalytic reactions in science and industry.
(source: Nielsen Book Data)9781786341211 20170213
(source: Nielsen Book Data)9781786341211 20170213
The UK Catalysis Hub is a consortium of universities working together on fundamental and applied research to find out how catalysts work and to improve their effectiveness. The contribution of catalysis to manufacturing contributes to almost 40% of global GDP, making development and innovation within the field integral to industry.Modern Developments in Catalysis provides a review of current research and practise on catalysis, focussing on five main themes: catalysis design, environmental catalysis, catalysis and energy, chemical transformation and biocatalysis and biotransformations. Topics range from complex reactions to the intricacies of catalyst preparation for supported nanoparticles, while chapters illustrate the challenges facing catalytic science and the directions in which the field is developing. Edited by leaders of the UK Hub, this book provides insight into one of the most important areas of modern chemistry - it represents a unique learning opportunity for students and professionals studying and working towards speeding-up, improving and increasing the rate of catalytic reactions in science and industry.
(source: Nielsen Book Data)9781786341211 20170213
(source: Nielsen Book Data)9781786341211 20170213
Science Library (Li and Ma)
Science Library (Li and Ma) | Status |
---|---|
Stacks | |
QD501 .M776654 2017 | Unknown |
6. Modern nuclear chemistry [2017]
- Book
- 1 online resource.
- Preface to the Second Edition xv Preface to the First Edition xvii 1 Introductory Concepts 1 1.1 Introduction 1 1.2 The Excitement and Relevance of Nuclear Chemistry 2 1.3 The Atom 3 1.4 Atomic Processes 4 1.5 The Nucleus: Nomenclature 7 1.6 Properties of the Nucleus 8 1.7 Survey of Nuclear Decay Types 9 1.8 Modern Physical Concepts Needed in Nuclear Chemistry 12 Bibliography 21 2 Nuclear Properties 25 2.1 Nuclear Masses 25 2.2 Terminology 28 2.3 Binding Energy Per Nucleon 29 2.4 Separation Energy Systematics 31 2.5 Abundance Systematics 32 2.6 Semiempirical Mass Equation 33 2.7 Nuclear Sizes and Shapes 39 2.8 Quantum Mechanical Properties 43 2.9 Electric and Magnetic Moments 45 Problems 51 Bibliography 55 3 Radioactive Decay Kinetics 57 3.1 Basic Decay Equations 57 3.2 Mixture of Two Independently Decaying Radionuclides 65 3.3 Radioactive Decay Equilibrium 66 3.4 Branching Decay 76 3.5 Radiation Dosage 77 3.6 Natural Radioactivity 79 3.7 Radionuclide Dating 84 Problems 90 Bibliography 92 4 Nuclear Meddicine 93 4.1 Introduction 93 4.2 Radiopharmaceuticals 94 4.3 Imaging 96 4.4 99Tcm 98 4.5 PET 99 4.6 Other imaging techniques 103 4.7 Some Random Observations about the Physics of Imaging 104 4.8 Therapy 108 Problems 110 Bibliography 112 5 Particle Physics and the Nuclear Force 113 5.1 Particle Physics 113 5.2 The Nuclear Force 117 5.3 Characteristics of the Strong Force 119 5.4 Charge Independence of Nuclear Forces 120 Problems 124 Bibliography 124 6 Nuclear Structure 125 6.1 Introduction 125 6.2 Nuclear Potentials 127 6.3 Schematic Shell Model 129 6.4 Independent Particle Model 141 6.5 Collective Model 143 6.6 Nilsson Model 149 6.7 Fermi Gas Model 152 Problems 161 Bibliography 164 7 -Decay 167 7.1 Introduction 167 7.2 Energetics of Decay 169 7.3 Theory of Decay 173 7.4 Hindrance Factors 182 7.5 Heavy Particle Radioactivity 183 7.6 Proton Radioactivity 185 Problems 186 Bibliography 188 8 -Decay 191 8.1 Introduction 191 8.2 Neutrino Hypothesis 192 8.3 Derivation of the Spectral Shape 196 8.4 Kurie Plots 199 8.5 Decay Rate Constant 200 8.6 Electron Capture Decay 206 8.7 Parity Nonconservation 207 8.8 Neutrinos Again 208 8.9 -Delayed Radioactivities 209 8.10 Double Decay 211 Problems 213 Bibliography 214 9 -Ray Decay 217 9.1 Introduction 217 9.2 Energetics of -Ray Decay 218 9.3 Classification of Decay Types 220 9.4 Electromagnetic Transition Rates 223 9.5 Internal Conversion 229 9.6 Angular Correlations 232 9.7 Mossbauer Effect 238 Problems 244 Bibliography 245 10 Nuclear Reactions 247 10.1 Introduction 247 10.2 Energetics of Nuclear Reactions 248 10.3 Reaction Types and Mechanisms 252 10.4 Nuclear Reaction Cross Sections 253 10.5 Reaction Observables 264 10.6 Rutherford Scattering 264 10.7 Elastic (Diffractive) Scattering 268 10.8 Aside on the Optical Model 270 10.9 Direct Reactions 271 10.10 Compound Nuclear Reactions 273 10.11 Photonuclear Reactions 279 10.12 Heavy-Ion Reactions 281 10.13 High-Energy Nuclear Reactions 291 Problems 298 Bibliography 302 11 Fission 305 11.1 Introduction 305 11.2 Probability of Fission 308 11.3 Dynamical Properties of Fission Fragments 323 11.4 Fission Product Distributions 327 11.5 Excitation Energy of Fission Fragments 334 Problems 337 Bibliography 338 12 Nuclear Astrophysics 339 12.1 Introduction 339 12.2 Elemental and Isotopic Abundances 340 12.3 Primordial Nucleosynthesis 343 12.4 Thermonuclear Reaction Rates 351 12.5 Stellar Nucleosynthesis 353 12.6 Solar Neutrino Problem 366 12.7 Synthesis of Li, Be, and B 373 Problems 375 Bibliography 376 13 Reactors and Accelerators 379 13.1 Introduction 379 13.2 Nuclear Reactors 380 13.3 Neutron Sources 391 13.4 Neutron Generators 392 13.5 Accelerators 393 13.6 Charged-Particle Beam Transport and Analysis 410 13.7 Radioactive Ion Beams 415 13.8 Nuclear Weapons 421 Problems 425 Bibliography 427 14 The Transuranium Elements 429 14.1 Introduction 429 14.2 Limits of Stability 429 14.3 Element Synthesis 434 14.4 History of Transuranium Element Discovery 437 14.5 Superheavy Elements 449 14.6 Chemistry of the Transuranium Elements 452 14.7 Environmental Chemistry of the Transuranium Elements 461 Problems 468 Bibliography 469 15 Nuclear Reactor Chemistry 473 15.1 Introduction 473 15.2 Fission Product Chemistry 475 15.3 Radiochemistry of Uranium 478 15.4 The Nuclear Fuel Cycle: The Front End 480 15.5 The Nuclear Fuel Cycle: The Back End 488 15.6 Radioactive Waste Disposal 493 15.7 Chemistry of Operating Reactors 504 Problems 506 Bibliography 507 16 Interaction of Radiation with Matter 509 16.1 Introduction 509 16.2 Heavy Charged Particles 512 16.3 Electrons 526 16.4 Electromagnetic Radiation 531 16.5 Neutrons 540 16.6 Radiation Exposure and Dosimetry 544 Problems 548 Bibliography 550 17 Radiation Detectors 553 17.1 Introduction 553 17.2 Detectors Based on Collecting Ionization 556 17.3 Scintillation Detectors 578 17.4 Nuclear Track Detectors 584 17.5 Neutron Detectors 585 17.6 Nuclear Electronics and Data Collection 587 17.7 Nuclear Statistics 589 Problems 599 Bibliography 600 18 Nuclear Analytical Methods 603 18.1 Introduction 603 18.2 Activation Analysis 603 18.3 PIXE 612 18.4 Rutherford Backscattering 615 18.5 Accelerator Mass Spectrometry (AMS) 619 18.6 Other Mass Spectrometric Techniques 620 Problems 621 Bibliography 623 19 Radiochemical Techniques 625 19.1 Introduction 625 19.2 Unique Aspects of Radiochemistry 626 19.3 Availability of Radioactive Material 630 19.4 Targetry 632 19.5 Measuring Beam Intensity and Fluxes 637 19.6 Recoils, Evaporation Residues, and Heavy Residues 639 19.7 Radiochemical Separation Techniques 644 19.8 Low-Level Measurement Techniques 653 Problems 659 Bibliography 660 20 Nuclear Forensics 663 20.1 Introduction 663 20.2 Chronometry 670 20.3 Nuclear Weapons and Their Debris 672 20.4 Deducing Sources and Routes of Transmission 678 Problems 680 Bibliography 681 Appendix A: Fundamental Constants and Conversion Factors 683 Appendix B: Nuclear Wallet Cards 687 Appendix C: Periodic Table of the Elements 711 Appendix D: Alphabetical List of the Elements 713 Appendix E: Elements of Quantum Mechanics 715 Index 737.
- (source: Nielsen Book Data)9780470906736 20170424
(source: Nielsen Book Data)9780470906736 20170424
- Preface to the Second Edition xv Preface to the First Edition xvii 1 Introductory Concepts 1 1.1 Introduction 1 1.2 The Excitement and Relevance of Nuclear Chemistry 2 1.3 The Atom 3 1.4 Atomic Processes 4 1.5 The Nucleus: Nomenclature 7 1.6 Properties of the Nucleus 8 1.7 Survey of Nuclear Decay Types 9 1.8 Modern Physical Concepts Needed in Nuclear Chemistry 12 Bibliography 21 2 Nuclear Properties 25 2.1 Nuclear Masses 25 2.2 Terminology 28 2.3 Binding Energy Per Nucleon 29 2.4 Separation Energy Systematics 31 2.5 Abundance Systematics 32 2.6 Semiempirical Mass Equation 33 2.7 Nuclear Sizes and Shapes 39 2.8 Quantum Mechanical Properties 43 2.9 Electric and Magnetic Moments 45 Problems 51 Bibliography 55 3 Radioactive Decay Kinetics 57 3.1 Basic Decay Equations 57 3.2 Mixture of Two Independently Decaying Radionuclides 65 3.3 Radioactive Decay Equilibrium 66 3.4 Branching Decay 76 3.5 Radiation Dosage 77 3.6 Natural Radioactivity 79 3.7 Radionuclide Dating 84 Problems 90 Bibliography 92 4 Nuclear Meddicine 93 4.1 Introduction 93 4.2 Radiopharmaceuticals 94 4.3 Imaging 96 4.4 99Tcm 98 4.5 PET 99 4.6 Other imaging techniques 103 4.7 Some Random Observations about the Physics of Imaging 104 4.8 Therapy 108 Problems 110 Bibliography 112 5 Particle Physics and the Nuclear Force 113 5.1 Particle Physics 113 5.2 The Nuclear Force 117 5.3 Characteristics of the Strong Force 119 5.4 Charge Independence of Nuclear Forces 120 Problems 124 Bibliography 124 6 Nuclear Structure 125 6.1 Introduction 125 6.2 Nuclear Potentials 127 6.3 Schematic Shell Model 129 6.4 Independent Particle Model 141 6.5 Collective Model 143 6.6 Nilsson Model 149 6.7 Fermi Gas Model 152 Problems 161 Bibliography 164 7 -Decay 167 7.1 Introduction 167 7.2 Energetics of Decay 169 7.3 Theory of Decay 173 7.4 Hindrance Factors 182 7.5 Heavy Particle Radioactivity 183 7.6 Proton Radioactivity 185 Problems 186 Bibliography 188 8 -Decay 191 8.1 Introduction 191 8.2 Neutrino Hypothesis 192 8.3 Derivation of the Spectral Shape 196 8.4 Kurie Plots 199 8.5 Decay Rate Constant 200 8.6 Electron Capture Decay 206 8.7 Parity Nonconservation 207 8.8 Neutrinos Again 208 8.9 -Delayed Radioactivities 209 8.10 Double Decay 211 Problems 213 Bibliography 214 9 -Ray Decay 217 9.1 Introduction 217 9.2 Energetics of -Ray Decay 218 9.3 Classification of Decay Types 220 9.4 Electromagnetic Transition Rates 223 9.5 Internal Conversion 229 9.6 Angular Correlations 232 9.7 Mossbauer Effect 238 Problems 244 Bibliography 245 10 Nuclear Reactions 247 10.1 Introduction 247 10.2 Energetics of Nuclear Reactions 248 10.3 Reaction Types and Mechanisms 252 10.4 Nuclear Reaction Cross Sections 253 10.5 Reaction Observables 264 10.6 Rutherford Scattering 264 10.7 Elastic (Diffractive) Scattering 268 10.8 Aside on the Optical Model 270 10.9 Direct Reactions 271 10.10 Compound Nuclear Reactions 273 10.11 Photonuclear Reactions 279 10.12 Heavy-Ion Reactions 281 10.13 High-Energy Nuclear Reactions 291 Problems 298 Bibliography 302 11 Fission 305 11.1 Introduction 305 11.2 Probability of Fission 308 11.3 Dynamical Properties of Fission Fragments 323 11.4 Fission Product Distributions 327 11.5 Excitation Energy of Fission Fragments 334 Problems 337 Bibliography 338 12 Nuclear Astrophysics 339 12.1 Introduction 339 12.2 Elemental and Isotopic Abundances 340 12.3 Primordial Nucleosynthesis 343 12.4 Thermonuclear Reaction Rates 351 12.5 Stellar Nucleosynthesis 353 12.6 Solar Neutrino Problem 366 12.7 Synthesis of Li, Be, and B 373 Problems 375 Bibliography 376 13 Reactors and Accelerators 379 13.1 Introduction 379 13.2 Nuclear Reactors 380 13.3 Neutron Sources 391 13.4 Neutron Generators 392 13.5 Accelerators 393 13.6 Charged-Particle Beam Transport and Analysis 410 13.7 Radioactive Ion Beams 415 13.8 Nuclear Weapons 421 Problems 425 Bibliography 427 14 The Transuranium Elements 429 14.1 Introduction 429 14.2 Limits of Stability 429 14.3 Element Synthesis 434 14.4 History of Transuranium Element Discovery 437 14.5 Superheavy Elements 449 14.6 Chemistry of the Transuranium Elements 452 14.7 Environmental Chemistry of the Transuranium Elements 461 Problems 468 Bibliography 469 15 Nuclear Reactor Chemistry 473 15.1 Introduction 473 15.2 Fission Product Chemistry 475 15.3 Radiochemistry of Uranium 478 15.4 The Nuclear Fuel Cycle: The Front End 480 15.5 The Nuclear Fuel Cycle: The Back End 488 15.6 Radioactive Waste Disposal 493 15.7 Chemistry of Operating Reactors 504 Problems 506 Bibliography 507 16 Interaction of Radiation with Matter 509 16.1 Introduction 509 16.2 Heavy Charged Particles 512 16.3 Electrons 526 16.4 Electromagnetic Radiation 531 16.5 Neutrons 540 16.6 Radiation Exposure and Dosimetry 544 Problems 548 Bibliography 550 17 Radiation Detectors 553 17.1 Introduction 553 17.2 Detectors Based on Collecting Ionization 556 17.3 Scintillation Detectors 578 17.4 Nuclear Track Detectors 584 17.5 Neutron Detectors 585 17.6 Nuclear Electronics and Data Collection 587 17.7 Nuclear Statistics 589 Problems 599 Bibliography 600 18 Nuclear Analytical Methods 603 18.1 Introduction 603 18.2 Activation Analysis 603 18.3 PIXE 612 18.4 Rutherford Backscattering 615 18.5 Accelerator Mass Spectrometry (AMS) 619 18.6 Other Mass Spectrometric Techniques 620 Problems 621 Bibliography 623 19 Radiochemical Techniques 625 19.1 Introduction 625 19.2 Unique Aspects of Radiochemistry 626 19.3 Availability of Radioactive Material 630 19.4 Targetry 632 19.5 Measuring Beam Intensity and Fluxes 637 19.6 Recoils, Evaporation Residues, and Heavy Residues 639 19.7 Radiochemical Separation Techniques 644 19.8 Low-Level Measurement Techniques 653 Problems 659 Bibliography 660 20 Nuclear Forensics 663 20.1 Introduction 663 20.2 Chronometry 670 20.3 Nuclear Weapons and Their Debris 672 20.4 Deducing Sources and Routes of Transmission 678 Problems 680 Bibliography 681 Appendix A: Fundamental Constants and Conversion Factors 683 Appendix B: Nuclear Wallet Cards 687 Appendix C: Periodic Table of the Elements 711 Appendix D: Alphabetical List of the Elements 713 Appendix E: Elements of Quantum Mechanics 715 Index 737.
- (source: Nielsen Book Data)9780470906736 20170424
(source: Nielsen Book Data)9780470906736 20170424
- Book
- xiv, 457 pages ; 24 cm
- Thermodynamics.- Chemical Kinetics.- Schrodinger Equation.- Molecular Symmetry.- Molecular Structure.- Crystals.- Water.- Appendix.- Solutions to the Exercises.
- (source: Nielsen Book Data)9783319410920 20170626
(source: Nielsen Book Data)9783319410920 20170626
- Thermodynamics.- Chemical Kinetics.- Schrodinger Equation.- Molecular Symmetry.- Molecular Structure.- Crystals.- Water.- Appendix.- Solutions to the Exercises.
- (source: Nielsen Book Data)9783319410920 20170626
(source: Nielsen Book Data)9783319410920 20170626
Science Library (Li and Ma)
Science Library (Li and Ma) | Status |
---|---|
Stacks | |
QD453.3 .T45 2017 | Unknown |
8. Pathways to modern physical chemistry : an engineering approach with multidisciplinary applications [2017]
- Book
- xx, 405 pages : illustrations ; 24 cm
- Effect of a Primary Aromatic Amine on Properties and Structure of HDPE R. J. Deberdeev, V. V. Kurnosov, J. A. Sergeeva, and O. V. Stoyanov Critical Conversion of Crosslinked Epoxyamine Polymers T. R. Deberdeev, V. I. Irzhak, R. Y. Deberdeev, and O. V. Stoynov Deformation Electromagnetic Anisotropy of Various Physical States of Highly Cross-Linked Polymers N. V. Ulitin, T. R. Deberdeev, R. Y. Deberdeev, L. F. Nasibullina, and A. A. Berlin Polysulfide Oligomer Solidification Process V. S. Minkin, Y. N. Khakimullin, A. A. Idiyatova, Y. V. Minkina, and R. Y. Deberdeev Solidification of Polysulfide Hermetics Y. N. Khakimullin, R. R. Valyaev, L. Y. Gubaidullin, V. S. Minkin, O. V. Oshchepkov, A. G. Liakumovich, and R. Y. Deberdeev The Improvement of Adhesion Parameters of Neopren-Based Adhesive Compositions V. F. Kablov, N. A. Keybal, S. N. Bondarenko, and K. U. Rudenko Ultrasound Effect on the Joint Processing of Different Chemical Polymers I. A. Kirsh, T. I. Chalykh, and D. A. Pomogova Electrical Transport Properties of Poly(Aniline-Co-N-Phenylaniline) Copolymers A. D. Borkar Carbon Nanotubes: Update and New Pathways F. Raeisi, S. Poreskandar, S. Maghsoodlou, and A. K. Haghi Pathways in Producing Electrospun Nanofibers S. Poreskandar, F. Raeisi, S. Maghsoodlou, and A. K. Haghi A Detailed Review and Update on Nanofibers Production and Applications S. Poreskandar, F. Raeisi, S. Maghsoodlou, and A. K. Haghi Fiber Formation during Electrospinning Process: An Engineering Insight S. Poreskandar, F. Raeisi, S. Maghsoodlou, and A. K. Haghi Characteristics of Film and Nonwoven Fiber Materials Prepared from Polyurethane and Styrene Acrylonitrile S. G. Karpova, Y. A. Naumova, L. P. Lyusova, and A. A. Popov Generalized Kinetic of Biodegradation G. E. Zaikov, K. Z. Gumargalieva, I. G. Kalinina, M. I. Artsis, and L. A. Zimina Reaction of Telomerization of Ethylene and Trichloracetic Acid Ethyl Ester Nodar Chkhubianishvili and Lali Kristesashvili Synthesis and Spectral-Fluorescent Study of Protein Coatings on Magnetic Nanoparticles Using Carbocyanine Dyes P. G. Pronkin, A. V. Bychkova, O. N. Sorokina, A. S. Tatikolov, A. L. Kovarskii, and M. A. Rosenfeld Structure of Multilayer Thermal Shrink Films for Packaging R. M. Garipov, V. N. Serova, A. I. Zagidullin, A. I. Khasanov, and A. A. Efremova Molecular Nitrogen Fixation with Hydroperoxyl Radicals: A Theoretical and Quantum Chemical Study Ayodeji A. Ijagbuji, Elena V. Poshtareva, Alla N. Reisser, Vladimir V. Schwarzkopf, Tobenna C. Philips, Max B. Jefferey, Williams W. Mccarthy, and Ivan I. Zakharov Synthesis, Structure of New Phosphoryl Methyl Derivative Aminoacids and Their Membrane Transport Properties Related to Alkali Metals Sergey Alekseevich Koshkin, Airat Rizvanovich Garifzyanov, Natalia Viktorovna Davletshina, Rustam, Rifkhatovich Davletshin, Oleg Vladislavovich Stoyanov, and Rafael Askhatovich Cherkasov Thermodynamic Aspects of the Changes in the Electrical Conductivity of Polyethylene Filled Carbon Black Ninel N. Komova, Dimitry I. Zibin, and Gennady E. Zaikov Entropic and Spatial-Energy Interactions G. A. Korablev, V. I. Kodolov, and G. E. Zaikov.
- (source: Nielsen Book Data)9781771883221 20170117
(source: Nielsen Book Data)9781771883221 20170117
- Effect of a Primary Aromatic Amine on Properties and Structure of HDPE R. J. Deberdeev, V. V. Kurnosov, J. A. Sergeeva, and O. V. Stoyanov Critical Conversion of Crosslinked Epoxyamine Polymers T. R. Deberdeev, V. I. Irzhak, R. Y. Deberdeev, and O. V. Stoynov Deformation Electromagnetic Anisotropy of Various Physical States of Highly Cross-Linked Polymers N. V. Ulitin, T. R. Deberdeev, R. Y. Deberdeev, L. F. Nasibullina, and A. A. Berlin Polysulfide Oligomer Solidification Process V. S. Minkin, Y. N. Khakimullin, A. A. Idiyatova, Y. V. Minkina, and R. Y. Deberdeev Solidification of Polysulfide Hermetics Y. N. Khakimullin, R. R. Valyaev, L. Y. Gubaidullin, V. S. Minkin, O. V. Oshchepkov, A. G. Liakumovich, and R. Y. Deberdeev The Improvement of Adhesion Parameters of Neopren-Based Adhesive Compositions V. F. Kablov, N. A. Keybal, S. N. Bondarenko, and K. U. Rudenko Ultrasound Effect on the Joint Processing of Different Chemical Polymers I. A. Kirsh, T. I. Chalykh, and D. A. Pomogova Electrical Transport Properties of Poly(Aniline-Co-N-Phenylaniline) Copolymers A. D. Borkar Carbon Nanotubes: Update and New Pathways F. Raeisi, S. Poreskandar, S. Maghsoodlou, and A. K. Haghi Pathways in Producing Electrospun Nanofibers S. Poreskandar, F. Raeisi, S. Maghsoodlou, and A. K. Haghi A Detailed Review and Update on Nanofibers Production and Applications S. Poreskandar, F. Raeisi, S. Maghsoodlou, and A. K. Haghi Fiber Formation during Electrospinning Process: An Engineering Insight S. Poreskandar, F. Raeisi, S. Maghsoodlou, and A. K. Haghi Characteristics of Film and Nonwoven Fiber Materials Prepared from Polyurethane and Styrene Acrylonitrile S. G. Karpova, Y. A. Naumova, L. P. Lyusova, and A. A. Popov Generalized Kinetic of Biodegradation G. E. Zaikov, K. Z. Gumargalieva, I. G. Kalinina, M. I. Artsis, and L. A. Zimina Reaction of Telomerization of Ethylene and Trichloracetic Acid Ethyl Ester Nodar Chkhubianishvili and Lali Kristesashvili Synthesis and Spectral-Fluorescent Study of Protein Coatings on Magnetic Nanoparticles Using Carbocyanine Dyes P. G. Pronkin, A. V. Bychkova, O. N. Sorokina, A. S. Tatikolov, A. L. Kovarskii, and M. A. Rosenfeld Structure of Multilayer Thermal Shrink Films for Packaging R. M. Garipov, V. N. Serova, A. I. Zagidullin, A. I. Khasanov, and A. A. Efremova Molecular Nitrogen Fixation with Hydroperoxyl Radicals: A Theoretical and Quantum Chemical Study Ayodeji A. Ijagbuji, Elena V. Poshtareva, Alla N. Reisser, Vladimir V. Schwarzkopf, Tobenna C. Philips, Max B. Jefferey, Williams W. Mccarthy, and Ivan I. Zakharov Synthesis, Structure of New Phosphoryl Methyl Derivative Aminoacids and Their Membrane Transport Properties Related to Alkali Metals Sergey Alekseevich Koshkin, Airat Rizvanovich Garifzyanov, Natalia Viktorovna Davletshina, Rustam, Rifkhatovich Davletshin, Oleg Vladislavovich Stoyanov, and Rafael Askhatovich Cherkasov Thermodynamic Aspects of the Changes in the Electrical Conductivity of Polyethylene Filled Carbon Black Ninel N. Komova, Dimitry I. Zibin, and Gennady E. Zaikov Entropic and Spatial-Energy Interactions G. A. Korablev, V. I. Kodolov, and G. E. Zaikov.
- (source: Nielsen Book Data)9781771883221 20170117
(source: Nielsen Book Data)9781771883221 20170117
Science Library (Li and Ma)
Science Library (Li and Ma) | Status |
---|---|
Stacks | |
QD453.3 .P38 2017 | Unknown |
- Book
- 1 online resource.
This brief provides an overview of theoretical research in organic ferromagnetic material design using quantum chemical approaches based on molecular orbital theory from primary Huckel to ab initio levels of theory. Most of the content describes the authors' approach to identify simple and efficient guidelines for magnetic design, which have not been described in other books. Individual chapters cover quantum chemistry methods that may be used to find hydrocarbon systems with degenerate non-bonding molecular orbitals that interact with each other, to identify high-spin-preferred systems using an analytical index that allows for simple design of high-spin systems as well as to analyze the effect of high-spin stability through orbital interactions. The extension of these methods to large systems is discussed.This book is a valuable resource for students and researchers who are interested in quantum chemistry related to magnetic property.
(source: Nielsen Book Data)9783319498270 20170502
(source: Nielsen Book Data)9783319498270 20170502
This brief provides an overview of theoretical research in organic ferromagnetic material design using quantum chemical approaches based on molecular orbital theory from primary Huckel to ab initio levels of theory. Most of the content describes the authors' approach to identify simple and efficient guidelines for magnetic design, which have not been described in other books. Individual chapters cover quantum chemistry methods that may be used to find hydrocarbon systems with degenerate non-bonding molecular orbitals that interact with each other, to identify high-spin-preferred systems using an analytical index that allows for simple design of high-spin systems as well as to analyze the effect of high-spin stability through orbital interactions. The extension of these methods to large systems is discussed.This book is a valuable resource for students and researchers who are interested in quantum chemistry related to magnetic property.
(source: Nielsen Book Data)9783319498270 20170502
(source: Nielsen Book Data)9783319498270 20170502
EBSCOhost Access limited to 1 user
- EBSCOhost Access limited to 1 user
- Google Books (Full view)
- Book
- 1 online resource () : illustrations.
- Theory of Sonochemistry.- Advances in Green Organic Sonochemistry.- Nanostructured Materials Synthesis Using Ultrasound.- Synthesis of Photoactive Materials by Sonication: Application in Photocatalysis and Solar Cells.- The Role of Ultrasound on Advanced Oxidation Processes.- Effects of Ultrasonic Disintegration of Excess Sewage Sludge.- Combined Microwaves/Ultrasound, a Hybrid Technology.- Ultrasound in Combination with Ionic Liquids: Studied Applications and Perspectives.- Synergy of Microfluidics and Ultrasound.- Sonochemical Reactors.
- (source: Nielsen Book Data)9783319542706 20170515
(source: Nielsen Book Data)9783319542706 20170515
- Theory of Sonochemistry.- Advances in Green Organic Sonochemistry.- Nanostructured Materials Synthesis Using Ultrasound.- Synthesis of Photoactive Materials by Sonication: Application in Photocatalysis and Solar Cells.- The Role of Ultrasound on Advanced Oxidation Processes.- Effects of Ultrasonic Disintegration of Excess Sewage Sludge.- Combined Microwaves/Ultrasound, a Hybrid Technology.- Ultrasound in Combination with Ionic Liquids: Studied Applications and Perspectives.- Synergy of Microfluidics and Ultrasound.- Sonochemical Reactors.
- (source: Nielsen Book Data)9783319542706 20170515
(source: Nielsen Book Data)9783319542706 20170515
EBSCOhost Access limited to 1 user
- EBSCOhost Access limited to 1 user
- Google Books (Full view)
- Book
- xv, 170 pages : illustrations (some color) ; 24 cm
The application of ultrasound waves to chemical reactions - sonochemistry - has huge potential for innovation in eco-friendly and eco-efficient chemistry. Sonochemistry: New Opportunities for Green Chemistry first introduces the basics of ultrasonic waves and the history of sonochemistry before moving on to look at acoustic cavitation and the estimation of ultrasonic parameters. After this comes a discussion of the equipment needed for experimentation with sonochemistry. Finally there is an in-depth look at green sonochemistry in different fields of research, covering concepts such as new combinations of ultrasound with ionic liquids, microwave irradiation, enzyme combination, and sono-assisted electrochemistry. In conclusion, distinguished sonochemists from around the world share their opinions on the green sonochemistry, and their predictions in the field.Undergraduate and graduate students in chemistry, and practitioners of ultrasonic technology will gain a unique insight into the opportunities and challenges facing sonochemistry today in its theoretical and practical implementation.
(source: Nielsen Book Data)9781786341273 20170313
(source: Nielsen Book Data)9781786341273 20170313
The application of ultrasound waves to chemical reactions - sonochemistry - has huge potential for innovation in eco-friendly and eco-efficient chemistry. Sonochemistry: New Opportunities for Green Chemistry first introduces the basics of ultrasonic waves and the history of sonochemistry before moving on to look at acoustic cavitation and the estimation of ultrasonic parameters. After this comes a discussion of the equipment needed for experimentation with sonochemistry. Finally there is an in-depth look at green sonochemistry in different fields of research, covering concepts such as new combinations of ultrasound with ionic liquids, microwave irradiation, enzyme combination, and sono-assisted electrochemistry. In conclusion, distinguished sonochemists from around the world share their opinions on the green sonochemistry, and their predictions in the field.Undergraduate and graduate students in chemistry, and practitioners of ultrasonic technology will gain a unique insight into the opportunities and challenges facing sonochemistry today in its theoretical and practical implementation.
(source: Nielsen Book Data)9781786341273 20170313
(source: Nielsen Book Data)9781786341273 20170313
Science Library (Li and Ma)
Science Library (Li and Ma) | Status |
---|---|
Stacks | |
QD801 .C43 2017 | Unknown |
- Book
- 1 online resource (vi, 232 pages) : illustrations (some color).
13. Advances in chemical physics. Volume 159 [2016]
- Book
- 1 online resource
This volume of Advances in Chemical Physics is dedicated, by the contributors, to Moshe Shapiro, formerly Canada Research Chair in Quantum Control in the Department of Chemistry at the University of British Columbia and Jacques Mimran Professor of Chemical Physics at the Weizmann Institute, who passed away on December 3, 2013. It focuses primarily on the interaction of light with molecules, one of Moshe's longstanding scientific loves. However, the wide range of topics covered in this volume constitutes but a small part of Moshe's vast range of scientific interests, which are well documented in over 300 research publications and two books.
This volume of Advances in Chemical Physics is dedicated, by the contributors, to Moshe Shapiro, formerly Canada Research Chair in Quantum Control in the Department of Chemistry at the University of British Columbia and Jacques Mimran Professor of Chemical Physics at the Weizmann Institute, who passed away on December 3, 2013. It focuses primarily on the interaction of light with molecules, one of Moshe's longstanding scientific loves. However, the wide range of topics covered in this volume constitutes but a small part of Moshe's vast range of scientific interests, which are well documented in over 300 research publications and two books.
14. Advances in chemical physics. Volume 161 [2016]
- Book
- 1 online resource (xi, 554 pages).
- Contributors to Volume 161 ix Preface to the Series xi Structural Analysis by X-ray Intensity Angular Cross Correlations 1 Ruslan P. Kurta, Massimo Altarelli, and Ivan A. Vartanyants Spin Relaxation in Phase Space 41 Yuri P. Kalmykov, William T. Coffey, and Serguey V. Titov Diffusion in Crowded Solutions 277 George D. J. Phillies Distribution Function Approach to the Stability of Fluid Phases 359 John J. Kozak, Jaroslaw Piasecki, and Piotr Szymczak Coarse-Graining with the Relative Entropy 395 M. Scott Shell Entropy Theory of Polymer Glass-Formation in Variable Spatial Dimension 443 Wen-Sheng Xu, Jack F. Douglas, and Karl F. Freed Polyelectrolyte Complexation 499 Samanvaya Srivastava and Matthew V. Tirrell Index 545.
- (source: Nielsen Book Data)9781119290940 20170313
(source: Nielsen Book Data)9781119290940 20170313
- Contributors to Volume 161 ix Preface to the Series xi Structural Analysis by X-ray Intensity Angular Cross Correlations 1 Ruslan P. Kurta, Massimo Altarelli, and Ivan A. Vartanyants Spin Relaxation in Phase Space 41 Yuri P. Kalmykov, William T. Coffey, and Serguey V. Titov Diffusion in Crowded Solutions 277 George D. J. Phillies Distribution Function Approach to the Stability of Fluid Phases 359 John J. Kozak, Jaroslaw Piasecki, and Piotr Szymczak Coarse-Graining with the Relative Entropy 395 M. Scott Shell Entropy Theory of Polymer Glass-Formation in Variable Spatial Dimension 443 Wen-Sheng Xu, Jack F. Douglas, and Karl F. Freed Polyelectrolyte Complexation 499 Samanvaya Srivastava and Matthew V. Tirrell Index 545.
- (source: Nielsen Book Data)9781119290940 20170313
(source: Nielsen Book Data)9781119290940 20170313
- Book
- 1 online resource (xv, 294 pages) : illustrations (some color).
- Radiation-electron (free electron) elementary interaction.- Scattering of X-rays by distributions of free electrons.- Atoms and molecules.- X-ray absorption.- Low correlated systems: gases and dilute solutions.- Complex systems I: short-range correlations.- Complex systems II: arbitrary long-range correlations.- Crystals.- Application of kinematic diffraction.- Introduction to dynamical diffraction.
- (source: Nielsen Book Data)9783319195537 20160619
(source: Nielsen Book Data)9783319195537 20160619
- Radiation-electron (free electron) elementary interaction.- Scattering of X-rays by distributions of free electrons.- Atoms and molecules.- X-ray absorption.- Low correlated systems: gases and dilute solutions.- Complex systems I: short-range correlations.- Complex systems II: arbitrary long-range correlations.- Crystals.- Application of kinematic diffraction.- Introduction to dynamical diffraction.
- (source: Nielsen Book Data)9783319195537 20160619
(source: Nielsen Book Data)9783319195537 20160619
- Book
- 1 online resource (xvi, 318 p.) : ill. (some col.). Digital: text file; PDF.
- Electron-molecule cross sections and rates involving rotationally, vibrationally and electronically excited states.- Reactivity and relaxation of vibrationally/rotationally excited molecules with open shell atoms.- Formation of vibrationally and rotationally excited molecules during atom recombination on surfaces.- Collisional-radiative models for atomic plasmas.- Collisional-radiative models for molecular plasmas.- Kinetic and Monte Carlo approaches to solve Boltzmann equation for the electron energy distribution functions.- Non-equilibrium plasma kinetics under discharge and post-discharge conditions: coupling problems for low pressure and atmospheric cold plasmas.- Ion transport under strong fields.- PIC (Particle In Cell ) models for low-pressure plasmas.- Negative ion H- for fusion.- Non equilibrium plasma expansion through nozzles.
- (source: Nielsen Book Data)9781441981844 20160619
(source: Nielsen Book Data)9781441981844 20160619
- Electron-molecule cross sections and rates involving rotationally, vibrationally and electronically excited states.- Reactivity and relaxation of vibrationally/rotationally excited molecules with open shell atoms.- Formation of vibrationally and rotationally excited molecules during atom recombination on surfaces.- Collisional-radiative models for atomic plasmas.- Collisional-radiative models for molecular plasmas.- Kinetic and Monte Carlo approaches to solve Boltzmann equation for the electron energy distribution functions.- Non-equilibrium plasma kinetics under discharge and post-discharge conditions: coupling problems for low pressure and atmospheric cold plasmas.- Ion transport under strong fields.- PIC (Particle In Cell ) models for low-pressure plasmas.- Negative ion H- for fusion.- Non equilibrium plasma expansion through nozzles.
- (source: Nielsen Book Data)9781441981844 20160619
(source: Nielsen Book Data)9781441981844 20160619
- Book
- 1 online resource : illustrations.
- The Second Order Ehrenfest Method A Practical CASSCF Approach to Coupled Electron-Nuclear Dynamics.- Anchoring the Potential Energy Surface for the Br + H2O --> HBr + OH Reaction.-Isaiah Shavitt - Computational Chemistry Pioneer.-Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method.-Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.-Theoretical Studies of the Excited States of p-Cyanophenylalanine and Comparisons with the Natural Amino Acids Phenylalanine and Tyrosine.-Singlet-Triplet Separations of Di-radicals Treated by the DEA/DIP-EOM-CCSD Methods.- Performance of Density Functionals for Computation of Core Electron Binding Energies in First-row Hydrides and Glycine.- Why Edge Inversion? Theoretical Characterization of the Bonding in the Transition States for Inversion in FnNH(3-n) and FnPH(3-n) (n=0-3).-Wave Function Analysis with Shavitt Graph Density in the Graphically Contracted Function Method.- Aspects of Size-extensivity in Unitary Group Adapted Multi-Reference Coupled Cluster Theories:The Role of Cumulant Decomposition of Spin-free Reduced Density Matrices.- Biconfluent Heun equation in quantum chemistry: Harmonium and related systems.-Spin-Orbit DFT with Analytic Gradients and Applications to Heavy Element Compounds.-Construction of complex STO-NG basis sets by the method of least squares and their applications.-Massively Parallel Spin-Orbit Configuration Interaction.-A comparison of singlet and triplet states for one- and two- dimensional graphene nanoribbons using multireference theory.-Atomic Three- and Four-Body Recurrence Formulas and Related Summations.-Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole:(H2O)1-5 clusters in the gas phase.-Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories.-SDS: The 'static-dynamic-static' framework for strongly correlated electrons.-Trihalide cations MF3+, MCl3+ and MBr3+ , M=B, Al, Ga: Pseudo Jahn-Teller coupling, electronic spectra, and ionization potentials of MX3.-Finite-temperature full configuration interaction.-Mechanisms of f-f Hypersensitive Transition Intensities of Lanthanide Trihalide Molecules: A Spin-Orbit Configuration Interaction Study.-Loss of a C2Hn fragment from pyrene and circumcoronene.- Quantum chemical characterization of the X('A ), a(^3B ), A('B ) and B(2'A ) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne.-A Hirshfeld interpretation of the charge, spin distribution and polarity of the dipole moment of the open shell (triplet sigma minus) phosphorous halides:PF and PCl.-Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature.- Anomeric Effects in Fluoro and Trifluoromethyl Piperidines: A Computational Study of Conformational Preferences and Hydration.-The Wuppertal Multireference Configuration Interaction (MRD-CI) Program System.-sigma-sigma and sigma-pi Pnicogen Bonds in Complexes H XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH , and H.-Unitary group approach to the many-electron correlation problem: Spin-dependent operators.
- (source: Nielsen Book Data)9783662481479 20160619
(source: Nielsen Book Data)9783662481479 20160619
- The Second Order Ehrenfest Method A Practical CASSCF Approach to Coupled Electron-Nuclear Dynamics.- Anchoring the Potential Energy Surface for the Br + H2O --> HBr + OH Reaction.-Isaiah Shavitt - Computational Chemistry Pioneer.-Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method.-Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.-Theoretical Studies of the Excited States of p-Cyanophenylalanine and Comparisons with the Natural Amino Acids Phenylalanine and Tyrosine.-Singlet-Triplet Separations of Di-radicals Treated by the DEA/DIP-EOM-CCSD Methods.- Performance of Density Functionals for Computation of Core Electron Binding Energies in First-row Hydrides and Glycine.- Why Edge Inversion? Theoretical Characterization of the Bonding in the Transition States for Inversion in FnNH(3-n) and FnPH(3-n) (n=0-3).-Wave Function Analysis with Shavitt Graph Density in the Graphically Contracted Function Method.- Aspects of Size-extensivity in Unitary Group Adapted Multi-Reference Coupled Cluster Theories:The Role of Cumulant Decomposition of Spin-free Reduced Density Matrices.- Biconfluent Heun equation in quantum chemistry: Harmonium and related systems.-Spin-Orbit DFT with Analytic Gradients and Applications to Heavy Element Compounds.-Construction of complex STO-NG basis sets by the method of least squares and their applications.-Massively Parallel Spin-Orbit Configuration Interaction.-A comparison of singlet and triplet states for one- and two- dimensional graphene nanoribbons using multireference theory.-Atomic Three- and Four-Body Recurrence Formulas and Related Summations.-Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole:(H2O)1-5 clusters in the gas phase.-Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories.-SDS: The 'static-dynamic-static' framework for strongly correlated electrons.-Trihalide cations MF3+, MCl3+ and MBr3+ , M=B, Al, Ga: Pseudo Jahn-Teller coupling, electronic spectra, and ionization potentials of MX3.-Finite-temperature full configuration interaction.-Mechanisms of f-f Hypersensitive Transition Intensities of Lanthanide Trihalide Molecules: A Spin-Orbit Configuration Interaction Study.-Loss of a C2Hn fragment from pyrene and circumcoronene.- Quantum chemical characterization of the X('A ), a(^3B ), A('B ) and B(2'A ) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne.-A Hirshfeld interpretation of the charge, spin distribution and polarity of the dipole moment of the open shell (triplet sigma minus) phosphorous halides:PF and PCl.-Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature.- Anomeric Effects in Fluoro and Trifluoromethyl Piperidines: A Computational Study of Conformational Preferences and Hydration.-The Wuppertal Multireference Configuration Interaction (MRD-CI) Program System.-sigma-sigma and sigma-pi Pnicogen Bonds in Complexes H XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH , and H.-Unitary group approach to the many-electron correlation problem: Spin-dependent operators.
- (source: Nielsen Book Data)9783662481479 20160619
(source: Nielsen Book Data)9783662481479 20160619
18. Light-responsive nanostructured systems for applications in nanomedicine [electronic resource] [2016]
- Book
- 1 online resource (x, 263 p.) : ill. (some color). Digital: text file; PDF.
- Nanostructured systems for fluorescence imaging applications.- Luminescent silica nanoparticles for optical imaging.- Gold-based nanomaterials for applications in nanomedicine.- Core-shell polymer nanoparticles for photodynamic therapy of cancer.- Photoactivable surfaces for biomedical applications.- Up-converting nanoparticles for drug delivery.- Quantum dots for biomedical applications.- Engineered nanoconstructs for multimodal phototherapy.
- (source: Nielsen Book Data)9783319229416 20160619
(source: Nielsen Book Data)9783319229416 20160619
- Nanostructured systems for fluorescence imaging applications.- Luminescent silica nanoparticles for optical imaging.- Gold-based nanomaterials for applications in nanomedicine.- Core-shell polymer nanoparticles for photodynamic therapy of cancer.- Photoactivable surfaces for biomedical applications.- Up-converting nanoparticles for drug delivery.- Quantum dots for biomedical applications.- Engineered nanoconstructs for multimodal phototherapy.
- (source: Nielsen Book Data)9783319229416 20160619
(source: Nielsen Book Data)9783319229416 20160619
- Book
- 1 online resource (XXII, 297 p. 127 ill. in color.) : online resource. Digital: text file; PDF.
- Introduction Section I. Propagation of laminar spherical flames Chapter 1. Flame propagation. Theoretical approaches 1. Influence of chemically active additives on flame .velocity of rich H2 + air mixtures 2. Concentration limits of combustion in rich hydrogen-air mixtures in the presence of inhibitors 3. On the nature of an upper concentration limit of flame propagation in an H2 + air mixture References Chapter 2. Flame propagation by spark discharge initiation 4. Influence of inert additives on the time of formation of steady spherical flame front of mixtures of natural gas and isobutylene with oxygen under spark initiation 5. Influence of inert and active additives on the features of initiation and propagation of laminar spherical flames a t atmospheric pressure 6. Numerical investigation of effects of surface recombination and initiation for laminar hydrogen flames at atmospheric pressure 7. Investigation into regularities of lean hydrogen-air mixtures combustion at atmospheric pressure by means of high-speed cinematography References Chapter 3. Ignition and flame propagation in heated vessels 8. Investigation into thermal ignition in chain oxidation of hydrogen, natural gas, and isobutene by means of high-speed color cinematography 9. Investigation into spontaneous ignition of propane-air and n-pentane-air mixtures in heated vessel at atmospheric pressure by means of high-speed color cinematography 10. On the features of the negative temperature coefficient phenomenon in combustion of n-pentane-air mixtures 11. Investigation into spontaneous ignition of hydrogen-air mixtures in a heated reactor at atmospheric pressure by means of high-speed color cinematography References Chapter 4. Some features of kinetic mechanisms of gaseous combustion 12. Initiation of hydrogen flame by a local source 13. Various influence of active chemical additives on hydrogen and hydrocarbons combustion References Section 2. Unsteady gaseous combustion Chapter 1. Instabilities in gaseous combustion 1. Flame propagation regimes at combustion of lean hydrogen-air mixtures in the presence of additives at central spark initiation at atmospheric pressure 2. Cellular combustion at transition of spherical flame front to flat front at initiated ignition of methane-air, methane-oxygen and n-pentane-air mixtures 3. Establishment of some features of propagation of unstable flames by 3D optical spectroscopy and color speed cinematography 4. Acoustic instabi lities in hydrogen-air mixtures in the closed reactor at the central spark initiation References Chapter 2. Flame interaction with obstacles 5. Interaction of spherical flames of hydrogen-air and methane-air mixtures in the closed reactor at the central spark initiation with close-meshed obstacles 6. Interaction of laminar flames of methane-air mixtures with close-meshed spherical and planar obstacles in closed cylindrical reactor at spark discharge initiation 7. Non-steady propagation of single and counter flames in hydrogen-oxygen and natural gas-oxygen mixtures in closed cylindrical vessels at spark initiation in initially motionless gas 8. Penetration of flames of methane-oxygen mixtures through spherical and planar obstacles in closed cylindrical reactor 9. Interaction of laminar flames of natural gas-oxygen mixtures with planar obstacles, diffusers and confu sers References Section 3. Detonation limits in gaseous systems 1. Contemporary approaches to the description of supersonic combustion 2. Influence of an acoustic resonator on flame propagation regimes in spark initiated H2 combustion in cylindrical reactor in the vicinity of the lower detonation limit 3. Influence of small chemical additives on the velocity of detonation wave and the detonation limit in rich hydrogen mixtures References Section 4. The role of disperse phase in combustion processes Chapter 1. Phase formation in combustion and pyrolysis 1. Factors determ ining phase fo rmation in the heterogeneous chain oxidation of dichlorosilane at low pressures 2. Formation of liquid and solid dusty crystals in gas-phase combustion reactions by the example of dichlorosilane oxidation 3. Thermal decomposition of dichlorosilane. Formation of threadlike nanostructures of silicon and silicon carbide by means of the method of chemical vapor deposition References Chapter 2. Features of combustion of coal gas suspensions 4. Features of thermal ignition of coal gas suspensions, containing natural gas and oxygen 5. Thermal ignition of coal powders in the presence of natural gas, oxygen and chemically active ad ditives 6. Investigation into ignition of coal powders in the presence of oxygen and natural gas by means of high-speed cinematography 7. Suppression of ignition of coal powders in the presence of oxygen and natural gas with small additives of vapor of octadecafluorodecahydronaphthalene C10F18 References Final remarks Acknowledgements.
- (source: Nielsen Book Data)9783319259321 20160619
(source: Nielsen Book Data)9783319259321 20160619
- Introduction Section I. Propagation of laminar spherical flames Chapter 1. Flame propagation. Theoretical approaches 1. Influence of chemically active additives on flame .velocity of rich H2 + air mixtures 2. Concentration limits of combustion in rich hydrogen-air mixtures in the presence of inhibitors 3. On the nature of an upper concentration limit of flame propagation in an H2 + air mixture References Chapter 2. Flame propagation by spark discharge initiation 4. Influence of inert additives on the time of formation of steady spherical flame front of mixtures of natural gas and isobutylene with oxygen under spark initiation 5. Influence of inert and active additives on the features of initiation and propagation of laminar spherical flames a t atmospheric pressure 6. Numerical investigation of effects of surface recombination and initiation for laminar hydrogen flames at atmospheric pressure 7. Investigation into regularities of lean hydrogen-air mixtures combustion at atmospheric pressure by means of high-speed cinematography References Chapter 3. Ignition and flame propagation in heated vessels 8. Investigation into thermal ignition in chain oxidation of hydrogen, natural gas, and isobutene by means of high-speed color cinematography 9. Investigation into spontaneous ignition of propane-air and n-pentane-air mixtures in heated vessel at atmospheric pressure by means of high-speed color cinematography 10. On the features of the negative temperature coefficient phenomenon in combustion of n-pentane-air mixtures 11. Investigation into spontaneous ignition of hydrogen-air mixtures in a heated reactor at atmospheric pressure by means of high-speed color cinematography References Chapter 4. Some features of kinetic mechanisms of gaseous combustion 12. Initiation of hydrogen flame by a local source 13. Various influence of active chemical additives on hydrogen and hydrocarbons combustion References Section 2. Unsteady gaseous combustion Chapter 1. Instabilities in gaseous combustion 1. Flame propagation regimes at combustion of lean hydrogen-air mixtures in the presence of additives at central spark initiation at atmospheric pressure 2. Cellular combustion at transition of spherical flame front to flat front at initiated ignition of methane-air, methane-oxygen and n-pentane-air mixtures 3. Establishment of some features of propagation of unstable flames by 3D optical spectroscopy and color speed cinematography 4. Acoustic instabi lities in hydrogen-air mixtures in the closed reactor at the central spark initiation References Chapter 2. Flame interaction with obstacles 5. Interaction of spherical flames of hydrogen-air and methane-air mixtures in the closed reactor at the central spark initiation with close-meshed obstacles 6. Interaction of laminar flames of methane-air mixtures with close-meshed spherical and planar obstacles in closed cylindrical reactor at spark discharge initiation 7. Non-steady propagation of single and counter flames in hydrogen-oxygen and natural gas-oxygen mixtures in closed cylindrical vessels at spark initiation in initially motionless gas 8. Penetration of flames of methane-oxygen mixtures through spherical and planar obstacles in closed cylindrical reactor 9. Interaction of laminar flames of natural gas-oxygen mixtures with planar obstacles, diffusers and confu sers References Section 3. Detonation limits in gaseous systems 1. Contemporary approaches to the description of supersonic combustion 2. Influence of an acoustic resonator on flame propagation regimes in spark initiated H2 combustion in cylindrical reactor in the vicinity of the lower detonation limit 3. Influence of small chemical additives on the velocity of detonation wave and the detonation limit in rich hydrogen mixtures References Section 4. The role of disperse phase in combustion processes Chapter 1. Phase formation in combustion and pyrolysis 1. Factors determ ining phase fo rmation in the heterogeneous chain oxidation of dichlorosilane at low pressures 2. Formation of liquid and solid dusty crystals in gas-phase combustion reactions by the example of dichlorosilane oxidation 3. Thermal decomposition of dichlorosilane. Formation of threadlike nanostructures of silicon and silicon carbide by means of the method of chemical vapor deposition References Chapter 2. Features of combustion of coal gas suspensions 4. Features of thermal ignition of coal gas suspensions, containing natural gas and oxygen 5. Thermal ignition of coal powders in the presence of natural gas, oxygen and chemically active ad ditives 6. Investigation into ignition of coal powders in the presence of oxygen and natural gas by means of high-speed cinematography 7. Suppression of ignition of coal powders in the presence of oxygen and natural gas with small additives of vapor of octadecafluorodecahydronaphthalene C10F18 References Final remarks Acknowledgements.
- (source: Nielsen Book Data)9783319259321 20160619
(source: Nielsen Book Data)9783319259321 20160619
- Book
- 1 online resource (vi, 266 pages) : illustrations (some color).
- From the content: Preface
- Local random phase approximation with projected oscillator orbitals
- Orthogonality-constrained Hartree-Fock and perturbation theory for high-spin open-shell excited states
- On the non-integer number of particles in molecular system domains: treatment and description.-Spin contamination and noncollinearity in general complex Hartree-Fock wave functions.-Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom.-Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transformation.
- From the content: Preface
- Local random phase approximation with projected oscillator orbitals
- Orthogonality-constrained Hartree-Fock and perturbation theory for high-spin open-shell excited states
- On the non-integer number of particles in molecular system domains: treatment and description.-Spin contamination and noncollinearity in general complex Hartree-Fock wave functions.-Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom.-Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transformation.
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