- Book
- xii, 543 pages : color illustrations ; 29 cm
Science Library (Li and Ma)
Science Library (Li and Ma) | Status |
---|---|
On order | |
(no call number) | Unavailable On order Request |
- Book
- 1 online resource (301 p.) : ill. (some col.)
"A compilation of wonderful tributes to the late Ahmed Zewail (1946-2016), considered the 'Father of Femtochemistry', a long-standing icon in the field of physical chemistry, and the father of ultrafast electron-based methods. The book contains testimonies by friends and relatives of Zewail and by outstanding scientists from around the world who worked or have been affiliated with the Nobel prizewinning professor. Each contribution describes the author's own unique experience and personal relationship with Zewail, and includes details of his scientific achievements and the stories around them. Personal and Scientific Reminiscences collects accounts from the most important individuals in the physical and chemical sciences to give us a unique insight into the world and work of one of the great scientists of our time."--Publisher's website.
"A compilation of wonderful tributes to the late Ahmed Zewail (1946-2016), considered the 'Father of Femtochemistry', a long-standing icon in the field of physical chemistry, and the father of ultrafast electron-based methods. The book contains testimonies by friends and relatives of Zewail and by outstanding scientists from around the world who worked or have been affiliated with the Nobel prizewinning professor. Each contribution describes the author's own unique experience and personal relationship with Zewail, and includes details of his scientific achievements and the stories around them. Personal and Scientific Reminiscences collects accounts from the most important individuals in the physical and chemical sciences to give us a unique insight into the world and work of one of the great scientists of our time."--Publisher's website.
- Book
- xvi, 284 pages : illustrations (some color) ; 24 cm
"This book compiles a wonderful tribute to the late Ahmed H Zewail (1946-2016), considered the 'father of femtochemistry' and a long-standing icon in the field of physical chemistry. Articles here are written by group of outstanding scientists from around the world who worked or have been affiliated with the Nobel prizewinning professor. Each article describes the authors own unique experience and relationship with Zewail, and includes details of scientific breakthroughs, discoveries, and the stories behind them. Personal and Scientific Reminiscences collects accounts from the most important individual in the physical and chemical sciences to give us a unique insight into the world and work of one of the great scientists of our time."-- Provided by publisher.
"This book compiles a wonderful tribute to the late Ahmed H Zewail (1946-2016), considered the 'father of femtochemistry' and a long-standing icon in the field of physical chemistry. Articles here are written by group of outstanding scientists from around the world who worked or have been affiliated with the Nobel prizewinning professor. Each article describes the authors own unique experience and relationship with Zewail, and includes details of scientific breakthroughs, discoveries, and the stories behind them. Personal and Scientific Reminiscences collects accounts from the most important individual in the physical and chemical sciences to give us a unique insight into the world and work of one of the great scientists of our time."-- Provided by publisher.
SAL3 (off-campus storage)
SAL3 (off-campus storage) | Status |
---|---|
Stacks | Request |
QD455 .P47 2018 | Available |
5. Advances in chemical physics. Volume 162 [2017]
- Book
- 1 online resource.
- List of Contributors Volume 162 ix Preface to the Series xi Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals 1 Timothy C. Berkelbach An Approach to Quantumness in Coherent Control 39 Torsten Scholak and Paul Brumer Energetic and Nanostructural Design of Small-Molecular-Type Organic Solar Cells 137 Masahiro Hiramoto Single Molecule Data Analysis: An Introduction 205 Meysam Tavakoli, J. Nicholas Taylor, Chun-Biu Li, Tamiki Komatsuzaki, and Steve Presse Chemistry with Controlled Ions 307 Stefan Willitsch Index 341.
- (source: Nielsen Book Data)9781119324577 20180423
(source: Nielsen Book Data)9781119324577 20180423
- List of Contributors Volume 162 ix Preface to the Series xi Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals 1 Timothy C. Berkelbach An Approach to Quantumness in Coherent Control 39 Torsten Scholak and Paul Brumer Energetic and Nanostructural Design of Small-Molecular-Type Organic Solar Cells 137 Masahiro Hiramoto Single Molecule Data Analysis: An Introduction 205 Meysam Tavakoli, J. Nicholas Taylor, Chun-Biu Li, Tamiki Komatsuzaki, and Steve Presse Chemistry with Controlled Ions 307 Stefan Willitsch Index 341.
- (source: Nielsen Book Data)9781119324577 20180423
(source: Nielsen Book Data)9781119324577 20180423
6. Advances in chemical physics. Volume 162 [2017]
- Book
- 1 online resource (1 volume) : illustrations.
- List of Contributors Volume 162 ix Preface to the Series xi Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals 1 Timothy C. Berkelbach An Approach to Quantumness in Coherent Control 39 Torsten Scholak and Paul Brumer Energetic and Nanostructural Design of Small-Molecular-Type Organic Solar Cells 137 Masahiro Hiramoto Single Molecule Data Analysis: An Introduction 205 Meysam Tavakoli, J. Nicholas Taylor, Chun-Biu Li, Tamiki Komatsuzaki, and Steve Presse Chemistry with Controlled Ions 307 Stefan Willitsch Index 341.
- (source: Nielsen Book Data)9781119324577 20180423
(source: Nielsen Book Data)9781119324577 20180423
- List of Contributors Volume 162 ix Preface to the Series xi Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals 1 Timothy C. Berkelbach An Approach to Quantumness in Coherent Control 39 Torsten Scholak and Paul Brumer Energetic and Nanostructural Design of Small-Molecular-Type Organic Solar Cells 137 Masahiro Hiramoto Single Molecule Data Analysis: An Introduction 205 Meysam Tavakoli, J. Nicholas Taylor, Chun-Biu Li, Tamiki Komatsuzaki, and Steve Presse Chemistry with Controlled Ions 307 Stefan Willitsch Index 341.
- (source: Nielsen Book Data)9781119324577 20180423
(source: Nielsen Book Data)9781119324577 20180423
- Book
- 1 online resource.
- List of Contributors Volume 162 ix Preface to the Series xi Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals 1 Timothy C. Berkelbach An Approach to Quantumness in Coherent Control 39 Torsten Scholak and Paul Brumer Energetic and Nanostructural Design of Small-Molecular-Type Organic Solar Cells 137 Masahiro Hiramoto Single Molecule Data Analysis: An Introduction 205 Meysam Tavakoli, J. Nicholas Taylor, Chun-Biu Li, Tamiki Komatsuzaki, and Steve Presse Chemistry with Controlled Ions 307 Stefan Willitsch Index 341.
- (source: Nielsen Book Data)9781119324577 20180423
(source: Nielsen Book Data)9781119324577 20180423
- List of Contributors Volume 162 ix Preface to the Series xi Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals 1 Timothy C. Berkelbach An Approach to Quantumness in Coherent Control 39 Torsten Scholak and Paul Brumer Energetic and Nanostructural Design of Small-Molecular-Type Organic Solar Cells 137 Masahiro Hiramoto Single Molecule Data Analysis: An Introduction 205 Meysam Tavakoli, J. Nicholas Taylor, Chun-Biu Li, Tamiki Komatsuzaki, and Steve Presse Chemistry with Controlled Ions 307 Stefan Willitsch Index 341.
- (source: Nielsen Book Data)9781119324577 20180423
(source: Nielsen Book Data)9781119324577 20180423
- Book
- 425 pages ; cm.
- Smart Polymers: A Smart Approach to Life Ajith James Jose, Mekha Susan Rajan, Anjalipriya S, and Sam John An Assessment on Polymer Electrolyte Membrane (PEM) Fuel Cell Stack Components Arunkumar Jayakumar Theoretical Studies on Molecular Designing of Novel Electrically Conducting Polymers Using Genetic Algorithm Vinita Kapoor Spectral Tuning of P3HT/PTCDA Bulk Hetero P-N Junction Blend for Plastic Solar Cell Ishwar Naik, Rajashekhar Bhajantri, and Jagadish Naik Design Strategies of Polymer for High Performance Organic Photovoltaics Meha J. Prajapati and Kiran R. Surati An Overview on Li-S Battery and Its Opportunities to Challenges Raghvendra Kumar Mishra and Sabu Thomas Density Clustering for Automatic Lesion Detection in Diabetic Retinopathy from Eye Background Images Carolina Travassos, Raquel Monteiro, Sara Pires de Oliveira, Carla Baptista, Francisco Carrilho, and Pedro Furtado Reflections on Artemisinin, Proposed Molecular Mechanism of Bioactivity and Resistance Francisco Torrens, Lucia Redondo, and Gloria Castellano Classification of Citrus: Principal Components, Cluster and Meta Analyses Francisco Torrens, a and Gloria Castellano Biodiversity and Conservation Anamika Singh and Rajeev Singh Advanced Oxidation Processes, Industrial Wastewater Treatment and Innovations of Environmental Chemistry: A Vision for the Future Sukanchan Palit Nickel Stearate Hydrosols for Hydrophobic Cellulose Cemal Ihsan Sofuoglu, Fatma Ustun, Burcu Alp, and Devrim Balkose Nano Zinc Borate as a Lubricant Additive Sevdiye Atakul Savrik , Burcu Alp, Fatma Ustun, and Devrim Balkose Diffusion of Copper Nitrate in Aqueous Solutions at 298.15 K Luis M. P. Verissimo, Ana M. T. D. P. V. Cabral, Francisco J. B. Veiga, Miguel A. Esteso, and Ana C. F. Ribeiro A Critical Overview of Application of Evolutionary Computation in Designing Petroleum Refining Units: A Vision for the Future Sukanchan Palit Mathematical Model of Centrifugal Sedimentation of Corpuscles in a Cyclonic Deduster R. R. Usmanova and G. E. Zaikov Macromolecules Visualization Through Bioinformatics: an Emerging Tools of Informatics Heru Susanto and Ching Kang Chen Informatics Approach and Its Impact for Bioscience: Making Sense of Innovation Heru Susanto and Ching Kang Chen.
- (source: Nielsen Book Data)9781351688888 20171218
(source: Nielsen Book Data)9781351688888 20171218
- Smart Polymers: A Smart Approach to Life Ajith James Jose, Mekha Susan Rajan, Anjalipriya S, and Sam John An Assessment on Polymer Electrolyte Membrane (PEM) Fuel Cell Stack Components Arunkumar Jayakumar Theoretical Studies on Molecular Designing of Novel Electrically Conducting Polymers Using Genetic Algorithm Vinita Kapoor Spectral Tuning of P3HT/PTCDA Bulk Hetero P-N Junction Blend for Plastic Solar Cell Ishwar Naik, Rajashekhar Bhajantri, and Jagadish Naik Design Strategies of Polymer for High Performance Organic Photovoltaics Meha J. Prajapati and Kiran R. Surati An Overview on Li-S Battery and Its Opportunities to Challenges Raghvendra Kumar Mishra and Sabu Thomas Density Clustering for Automatic Lesion Detection in Diabetic Retinopathy from Eye Background Images Carolina Travassos, Raquel Monteiro, Sara Pires de Oliveira, Carla Baptista, Francisco Carrilho, and Pedro Furtado Reflections on Artemisinin, Proposed Molecular Mechanism of Bioactivity and Resistance Francisco Torrens, Lucia Redondo, and Gloria Castellano Classification of Citrus: Principal Components, Cluster and Meta Analyses Francisco Torrens, a and Gloria Castellano Biodiversity and Conservation Anamika Singh and Rajeev Singh Advanced Oxidation Processes, Industrial Wastewater Treatment and Innovations of Environmental Chemistry: A Vision for the Future Sukanchan Palit Nickel Stearate Hydrosols for Hydrophobic Cellulose Cemal Ihsan Sofuoglu, Fatma Ustun, Burcu Alp, and Devrim Balkose Nano Zinc Borate as a Lubricant Additive Sevdiye Atakul Savrik , Burcu Alp, Fatma Ustun, and Devrim Balkose Diffusion of Copper Nitrate in Aqueous Solutions at 298.15 K Luis M. P. Verissimo, Ana M. T. D. P. V. Cabral, Francisco J. B. Veiga, Miguel A. Esteso, and Ana C. F. Ribeiro A Critical Overview of Application of Evolutionary Computation in Designing Petroleum Refining Units: A Vision for the Future Sukanchan Palit Mathematical Model of Centrifugal Sedimentation of Corpuscles in a Cyclonic Deduster R. R. Usmanova and G. E. Zaikov Macromolecules Visualization Through Bioinformatics: an Emerging Tools of Informatics Heru Susanto and Ching Kang Chen Informatics Approach and Its Impact for Bioscience: Making Sense of Innovation Heru Susanto and Ching Kang Chen.
- (source: Nielsen Book Data)9781351688888 20171218
(source: Nielsen Book Data)9781351688888 20171218
- Book
- 300 pages ; cm.
- Introduction Theoretical Part Etching in Acidic Media Plasma Processes Laser Etching in Basic Media Anodization Electrodeposition Electroless Deposition Hydrothermal Processes Use of Nanoparticles Chemical Vapor Deposition Conclusion.
- (source: Nielsen Book Data)9781315229614 20171218
(source: Nielsen Book Data)9781315229614 20171218
- Introduction Theoretical Part Etching in Acidic Media Plasma Processes Laser Etching in Basic Media Anodization Electrodeposition Electroless Deposition Hydrothermal Processes Use of Nanoparticles Chemical Vapor Deposition Conclusion.
- (source: Nielsen Book Data)9781315229614 20171218
(source: Nielsen Book Data)9781315229614 20171218
- Book
- 1 online resource : text file, PDF
- Symmetry Point Groups Group Theory Matrices Character Tables Hybridization Molecular Orbital Theory Molecular Vibrations \Coordination Compounds and Others.
- (source: Nielsen Book Data)9781771883986 20171218
(source: Nielsen Book Data)9781771883986 20171218
- Symmetry Point Groups Group Theory Matrices Character Tables Hybridization Molecular Orbital Theory Molecular Vibrations \Coordination Compounds and Others.
- (source: Nielsen Book Data)9781771883986 20171218
(source: Nielsen Book Data)9781771883986 20171218
- Book
- VII, 205 p. : online resource. Digital: text file; PDF.
- Non-Conventional Lewis Acids and Bases in Frustrated Lewis Pair Chemistry.- Triphosphine Ligands: Coordination Chemistry and Recent Catalytic Applications.- Sigma Bonds as Ligand Donor sites in Transition Metal Complexes.- The Covalent Bond Classification Method and its Application to Compounds that Feature Three-Centre Two-Electron Bonds.- Co-ordination of Lewis acids to transition metals : Z-type ligands.
- (source: Nielsen Book Data)9783319351452 20171211
(source: Nielsen Book Data)9783319351452 20171211
- Non-Conventional Lewis Acids and Bases in Frustrated Lewis Pair Chemistry.- Triphosphine Ligands: Coordination Chemistry and Recent Catalytic Applications.- Sigma Bonds as Ligand Donor sites in Transition Metal Complexes.- The Covalent Bond Classification Method and its Application to Compounds that Feature Three-Centre Two-Electron Bonds.- Co-ordination of Lewis acids to transition metals : Z-type ligands.
- (source: Nielsen Book Data)9783319351452 20171211
(source: Nielsen Book Data)9783319351452 20171211
- Book
- IX, 379 p. 150 ill., 50 illus. in color : online resource. Digital: text file; PDF.
- Cooperative Effects in Clusters and Oligonuclear Complexes of Transition Metals in Isolation.- Quantum Chemical Investigations of Clusters of Heavy Metal Atoms.- Homoatomic Polyanions of the Early p-Block Elements.- Binary and Ternary Intermetalloid Clusters.- Metalloid Clusters.- Metal Oxido Clusters of Group 13-15 Elements.- Large Metal Chalcogenide Clusters and Their Ordered uperstructures via Solvothermal and Ionothermal Syntheses.- Inorganic Superspheres.
- (source: Nielsen Book Data)9783319522944 20171211
(source: Nielsen Book Data)9783319522944 20171211
- Cooperative Effects in Clusters and Oligonuclear Complexes of Transition Metals in Isolation.- Quantum Chemical Investigations of Clusters of Heavy Metal Atoms.- Homoatomic Polyanions of the Early p-Block Elements.- Binary and Ternary Intermetalloid Clusters.- Metalloid Clusters.- Metal Oxido Clusters of Group 13-15 Elements.- Large Metal Chalcogenide Clusters and Their Ordered uperstructures via Solvothermal and Ionothermal Syntheses.- Inorganic Superspheres.
- (source: Nielsen Book Data)9783319522944 20171211
(source: Nielsen Book Data)9783319522944 20171211
- Book
- xvi, 464 pages : illustrations (some color) ; cm.
- Contents Series Introduction Acknowledgments Contributors Chapter 1 Repurposing Insecticides and Drugs for the Control of Mosquitoes and their DiseasesJames Devillers Chapter 2 Insect Olfactory System as the Target for Computer-Aided Design of Mosquito RepellentsPolina V. Oliferenko, Alexander A. Oliferenko, Gennady Poda, Girinath G. Pillai, Ulrich R. Bernier, Natasha M. Agramonte, and Kenneth J. Linthicum Chapter 3 OBP-Structure-Aided Repellent Discovery: An Emerging Tool towards the Prevention of Mosquito-Borne DiseasesSpyros E. Zographos, Elias Eliopoulos, Trias Thireou, and Katerina E. Tsitsanou Chapter 4 Molecular Topology as a Powerful Tool for Searching new Repellents and Novel Drugs against Diseases Transmitted by MosquitoesRamon Garcia-Domenech, Riccardo Zanni, Maria Galvez-Llompart, and Jorge Galvez Chapter 5 Pharmacophore modeling applied to mosquito borne diseasesApurba K. Bhattacharjee Chapter 6 Comparative MIA-QSAR Proteochemometric Analysis of NS3 Protease Substrates in Dengue VirusMariene H. Duarte, Stephen J. Barigye, and Matheus P. Freitas Chapter 7 Mosquito-Active Cry d -Endotoxins from Bacillus thuringiensis subsp. israelensis: Structural Insights into the Toxin-Induced Pore Architecture Chalermpol Kanchanawarin and Chanan Angsuthanasombat Chapter 8 Structural Scaffolding for New Mosquito LarvicidesKunal Roy and Rahul B. Aher Chapter 9 SAR and QSAR Modeling of Structurally Diverse Juvenoids Active on Mosquito LarvaeJames Devillers, Annick Doucet-Panaye, and Jean-Pierre Doucet Chapter 10 SAR predictions of benzoylphenylurea chitin synthesis inhibitors active on larvae of Aedes aegyptiJames Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Armand Lattes, Hubert Matondo, Christophe Lagneau, Sebastien Estaran, Marie-Michelle Clemente, and Andre Yebakima Chapter 11 Predicting the toxicity of piperidines against female adults of Aedes aegyptiJames Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Christophe Lagneau, Sebastien Estaran, and Andre Yebakima Chapter 12 Molecular modeling studies of the inhibition by natural compounds of a mosquito detoxification system, implication in mosquito vector control Pornpimol Rongnoparut, Aruna Prasopthum, and Phisit Pouyfung Chapter 13 Critical review of models for exposure assessment of residents and bystanders to adulticides used in mosquito controlJames Devillers Chapter 14 Occupational exposure scenarios and modeling in vector controlJames Devillers Chapter 15 Use of insecticides indoor for the control of mosquitoes: Exposure scenarios and modelingJames Devillers Index.
- (source: Nielsen Book Data)9781498741811 20171218
(source: Nielsen Book Data)9781498741811 20171218
- Contents Series Introduction Acknowledgments Contributors Chapter 1 Repurposing Insecticides and Drugs for the Control of Mosquitoes and their DiseasesJames Devillers Chapter 2 Insect Olfactory System as the Target for Computer-Aided Design of Mosquito RepellentsPolina V. Oliferenko, Alexander A. Oliferenko, Gennady Poda, Girinath G. Pillai, Ulrich R. Bernier, Natasha M. Agramonte, and Kenneth J. Linthicum Chapter 3 OBP-Structure-Aided Repellent Discovery: An Emerging Tool towards the Prevention of Mosquito-Borne DiseasesSpyros E. Zographos, Elias Eliopoulos, Trias Thireou, and Katerina E. Tsitsanou Chapter 4 Molecular Topology as a Powerful Tool for Searching new Repellents and Novel Drugs against Diseases Transmitted by MosquitoesRamon Garcia-Domenech, Riccardo Zanni, Maria Galvez-Llompart, and Jorge Galvez Chapter 5 Pharmacophore modeling applied to mosquito borne diseasesApurba K. Bhattacharjee Chapter 6 Comparative MIA-QSAR Proteochemometric Analysis of NS3 Protease Substrates in Dengue VirusMariene H. Duarte, Stephen J. Barigye, and Matheus P. Freitas Chapter 7 Mosquito-Active Cry d -Endotoxins from Bacillus thuringiensis subsp. israelensis: Structural Insights into the Toxin-Induced Pore Architecture Chalermpol Kanchanawarin and Chanan Angsuthanasombat Chapter 8 Structural Scaffolding for New Mosquito LarvicidesKunal Roy and Rahul B. Aher Chapter 9 SAR and QSAR Modeling of Structurally Diverse Juvenoids Active on Mosquito LarvaeJames Devillers, Annick Doucet-Panaye, and Jean-Pierre Doucet Chapter 10 SAR predictions of benzoylphenylurea chitin synthesis inhibitors active on larvae of Aedes aegyptiJames Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Armand Lattes, Hubert Matondo, Christophe Lagneau, Sebastien Estaran, Marie-Michelle Clemente, and Andre Yebakima Chapter 11 Predicting the toxicity of piperidines against female adults of Aedes aegyptiJames Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Christophe Lagneau, Sebastien Estaran, and Andre Yebakima Chapter 12 Molecular modeling studies of the inhibition by natural compounds of a mosquito detoxification system, implication in mosquito vector control Pornpimol Rongnoparut, Aruna Prasopthum, and Phisit Pouyfung Chapter 13 Critical review of models for exposure assessment of residents and bystanders to adulticides used in mosquito controlJames Devillers Chapter 14 Occupational exposure scenarios and modeling in vector controlJames Devillers Chapter 15 Use of insecticides indoor for the control of mosquitoes: Exposure scenarios and modelingJames Devillers Index.
- (source: Nielsen Book Data)9781498741811 20171218
(source: Nielsen Book Data)9781498741811 20171218
- Book
- xxx, 372 pages : illustrations ; cm.
- Physical and Mathematical Models for Nanosystems Simulation The Problem Statement Quantum-Chemical Methods of Modeling of Nanosystems Molecular Dynamics Methods for Modeling of Nanosystems Mesodynamics Methods for Modeling of Nanoparticle Interaction and Motion Continuum Mechanics Method Numerical Methods for Modeling of Nanosystems Numerical Algorithms for the Solution of Quantum-Chemical Problems Numerical Schemes of the Solution of the Molecular Dynamics Problems Numerical Schemes for the Integration of the Mesodynamics Equations Finite Element Algorithm of the Dispersion of Nanoparticles Modelling of Nanocomposite Compaction by the Method of Finite Elements Finite Element Algorithm for the Calculation of the Loading of Nanocomposites The Program Codes for Multilevel Modeling Numerical Simulation of Nanoparticle Formation Formation of Nanoparticles During the Condensation in a Gaseous Phase Probabilistic Laws of Distribution of Nanoparticle Structural Characteristics The Formation of Multicomponent Nanoparticles Consisting of Molecules Modelling Nanoparticle Dispersion Modelling Nanoparticle Dispersion by the Molecular Dynamics Method Numerical Simulation of Nanosystem Formation Simulation of Nanoelements Interactions and Self-Assembling Simulation of Electrodeposition of Metal Matrix Nanocomposite Coatings Simulation of Formation of Superficial Nanoheterostructures Simulation of Nanowhiskers Formation Simulation of Quantum Dots Formation Numerical Simulation of Nanosystem Properties Calculation of Nanostreams Properties Modelling of Absorption Properties of Carbon Nanocontainers for Gas Storage Calculation of Nanoparticle Elasticity Properties Calculation of Micro Cracks Properties with Nanoparticles.
- (source: Nielsen Book Data)9781771885294 20171218
(source: Nielsen Book Data)9781771885294 20171218
- Physical and Mathematical Models for Nanosystems Simulation The Problem Statement Quantum-Chemical Methods of Modeling of Nanosystems Molecular Dynamics Methods for Modeling of Nanosystems Mesodynamics Methods for Modeling of Nanoparticle Interaction and Motion Continuum Mechanics Method Numerical Methods for Modeling of Nanosystems Numerical Algorithms for the Solution of Quantum-Chemical Problems Numerical Schemes of the Solution of the Molecular Dynamics Problems Numerical Schemes for the Integration of the Mesodynamics Equations Finite Element Algorithm of the Dispersion of Nanoparticles Modelling of Nanocomposite Compaction by the Method of Finite Elements Finite Element Algorithm for the Calculation of the Loading of Nanocomposites The Program Codes for Multilevel Modeling Numerical Simulation of Nanoparticle Formation Formation of Nanoparticles During the Condensation in a Gaseous Phase Probabilistic Laws of Distribution of Nanoparticle Structural Characteristics The Formation of Multicomponent Nanoparticles Consisting of Molecules Modelling Nanoparticle Dispersion Modelling Nanoparticle Dispersion by the Molecular Dynamics Method Numerical Simulation of Nanosystem Formation Simulation of Nanoelements Interactions and Self-Assembling Simulation of Electrodeposition of Metal Matrix Nanocomposite Coatings Simulation of Formation of Superficial Nanoheterostructures Simulation of Nanowhiskers Formation Simulation of Quantum Dots Formation Numerical Simulation of Nanosystem Properties Calculation of Nanostreams Properties Modelling of Absorption Properties of Carbon Nanocontainers for Gas Storage Calculation of Nanoparticle Elasticity Properties Calculation of Micro Cracks Properties with Nanoparticles.
- (source: Nielsen Book Data)9781771885294 20171218
(source: Nielsen Book Data)9781771885294 20171218
- 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 |
- Book
- IX, 421 p. 244 ill., 184 illus. in color : online resource. Digital: text file; PDF.
- From the contents: Polymeric solar cells: Molecular orientation, structure, and optoelectronic performance.- An integrated approach towards highly efficient bulk-heterojunction solar cells based on dendritic oligothiophenes.- Organic solar cells based on oligothiophene derivatives.- Charge separation at nanostructured molecular donoracceptor interfaces.- p-B-n organic junctions for efficient photovoltaics.- Interplay between microscopic structure and intermolecular charge transfer processes in polymer-fullerene bulk-heterojunctions.- Organic solar cells from optimized self-assembling block copolymers with controlled nanoscale morphology.
- (source: Nielsen Book Data)9783319283364 20171211
(source: Nielsen Book Data)9783319283364 20171211
- From the contents: Polymeric solar cells: Molecular orientation, structure, and optoelectronic performance.- An integrated approach towards highly efficient bulk-heterojunction solar cells based on dendritic oligothiophenes.- Organic solar cells based on oligothiophene derivatives.- Charge separation at nanostructured molecular donoracceptor interfaces.- p-B-n organic junctions for efficient photovoltaics.- Interplay between microscopic structure and intermolecular charge transfer processes in polymer-fullerene bulk-heterojunctions.- Organic solar cells from optimized self-assembling block copolymers with controlled nanoscale morphology.
- (source: Nielsen Book Data)9783319283364 20171211
(source: Nielsen Book Data)9783319283364 20171211
17. 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 |
18. 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 |
- 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 |
20. 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 |
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