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Combinatorial development of solid catalytic materials [[electronic resource] ] : design of high-throughput experiments, data analysis, data mining / / Manfred Baerns, Martin Holeňa
| Combinatorial development of solid catalytic materials [[electronic resource] ] : design of high-throughput experiments, data analysis, data mining / / Manfred Baerns, Martin Holeňa |
| Autore | Baerns M (Manfred), <1934-> |
| Pubbl/distr/stampa | London, : Imperial College Press, c2009 |
| Descrizione fisica | 1 online resource (191 p.) |
| Disciplina | 006.3 |
| Altri autori (Persone) | HoleňaMartin |
| Collana | Catalytic science series |
| Soggetto topico |
Catalysis - Computer simulation
Catalysis - Mathematical models |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-75985-X
9786612759857 1-84816-344-4 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Dedication; Preface; Chapter 1. Background of Combinatorial Catalyst Development (M. Baerns); Bibliography; Chapter 2. Approaches in the Development of Heterogeneous Catalysts (M. Baerns); 2.1. Fundamental Aspects; 2.2. High-throughput Technologies for Preparation and Testing in Combinatorial Development of Catalytic Materials; 2.2.1. Selection of Potential Elements for Defining the Multi-parameter Compositional Space of Catalytic Materials; 2.2.2. Experimental Tools for Preparing and Testing Large Numbers of Catalytic-material Specimens; 2.2.2.1. Preparation of catalytic materials
2.2.2.2. Testing and screening of catalytic materialsBibliography; Chapter 3. Mathematical Methods of Searching for Optimal Catalytic Materials (M. Holena); 3.1. Introduction; 3.2. Statistical Design of Experiments; 3.3. Optimisation Methods for Empirical Objective Functions; 3.4. Evolutionary Optimisation: The Main Approach to Seek Optimal Catalysts; 3.4.1. Dealing with Constraints in Genetic Optimisation; 3.5. Other Stochastic Optimisation Methods; 3.6. Deterministic Optimisation; 3.6.1. Utilizability of Methods with Derivatives in Catalysis; Bibliography Chapter 4. Generating Problem-Tailored Genetic Algorithms for Catalyst Search (M. Holena)4.1. Using a Program Generator - Why and How; 4.2. Description Language for Optimisation Tasks in Catalysis; 4.3. Tackling Constrained Mixed Optimisation; 4.4. A Prototype Implementation; Bibliography; Chapter 5. Analysis and Mining of Data Collected in Catalytic Experiments (M. Holena); 5.1. Similarity and Difference Between Data Analysis and Mining; 5.2. Survey of Existing Methods; 5.2.1. Statistical Methods; 5.2.2. Extraction of Logical Rules from Data; 5.3. Case Study with the Synthesis of HCN BibliographyChapter 6. Artificial Neural Networks in the Development of Catalytic Materials (M. Holena); 6.1. What are Artificial Neural Networks?; 6.1.1. Network Architecture; 6.1.2. Important Kinds of Neural Networks; 6.1.3. Activity of Neurons; 6.1.4. What do Neural Networks Compute?; 6.2. Approximation Capability of Neural Networks; 6.3. Training Neural Networks; 6.4. Knowledge Obtainable from a Trained Network; Bibliography; Chapter 7. Tuning Evolutionary Algorithms with Artificial Neural Networks (M. Holena); 7.1. Heuristic Parameters of Genetic Algorithms 7.2. Parameter Tuning Based on Virtual Experiments7.3. Case Study with the Oxidative Dehydrogenation of Propane; Bibliography; Chapter 8. Improving Neural Network Approximations (M. Holena); 8.1. Importance of Choosing the Right Network Architecture; 8.2. Influence of the Distribution of Training Data; 8.3. Boosting Neural Networks; 8.4. Case Study with HCN Synthesis Continued; Bibliography; Chapter 9. Applications of Combinatorial Catalyst Development and An Outlook on Future Work (M. Baerns); 9.1. Introduction; 9.2. Experimental Applications of Combinatorial Catalyst Development 9.3. Methodology |
| Record Nr. | UNINA-9910455589203321 |
Baerns M (Manfred), <1934->
|
||
| London, : Imperial College Press, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Combinatorial development of solid catalytic materials [[electronic resource] ] : design of high-throughput experiments, data analysis, data mining / / Manfred Baerns, Martin Holeňa
| Combinatorial development of solid catalytic materials [[electronic resource] ] : design of high-throughput experiments, data analysis, data mining / / Manfred Baerns, Martin Holeňa |
| Autore | Baerns M (Manfred), <1934-> |
| Pubbl/distr/stampa | London, : Imperial College Press, c2009 |
| Descrizione fisica | 1 online resource (191 p.) |
| Disciplina | 006.3 |
| Altri autori (Persone) | HoleňaMartin |
| Collana | Catalytic science series |
| Soggetto topico |
Catalysis - Computer simulation
Catalysis - Mathematical models |
| ISBN |
1-282-75985-X
9786612759857 1-84816-344-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Dedication; Preface; Chapter 1. Background of Combinatorial Catalyst Development (M. Baerns); Bibliography; Chapter 2. Approaches in the Development of Heterogeneous Catalysts (M. Baerns); 2.1. Fundamental Aspects; 2.2. High-throughput Technologies for Preparation and Testing in Combinatorial Development of Catalytic Materials; 2.2.1. Selection of Potential Elements for Defining the Multi-parameter Compositional Space of Catalytic Materials; 2.2.2. Experimental Tools for Preparing and Testing Large Numbers of Catalytic-material Specimens; 2.2.2.1. Preparation of catalytic materials
2.2.2.2. Testing and screening of catalytic materialsBibliography; Chapter 3. Mathematical Methods of Searching for Optimal Catalytic Materials (M. Holena); 3.1. Introduction; 3.2. Statistical Design of Experiments; 3.3. Optimisation Methods for Empirical Objective Functions; 3.4. Evolutionary Optimisation: The Main Approach to Seek Optimal Catalysts; 3.4.1. Dealing with Constraints in Genetic Optimisation; 3.5. Other Stochastic Optimisation Methods; 3.6. Deterministic Optimisation; 3.6.1. Utilizability of Methods with Derivatives in Catalysis; Bibliography Chapter 4. Generating Problem-Tailored Genetic Algorithms for Catalyst Search (M. Holena)4.1. Using a Program Generator - Why and How; 4.2. Description Language for Optimisation Tasks in Catalysis; 4.3. Tackling Constrained Mixed Optimisation; 4.4. A Prototype Implementation; Bibliography; Chapter 5. Analysis and Mining of Data Collected in Catalytic Experiments (M. Holena); 5.1. Similarity and Difference Between Data Analysis and Mining; 5.2. Survey of Existing Methods; 5.2.1. Statistical Methods; 5.2.2. Extraction of Logical Rules from Data; 5.3. Case Study with the Synthesis of HCN BibliographyChapter 6. Artificial Neural Networks in the Development of Catalytic Materials (M. Holena); 6.1. What are Artificial Neural Networks?; 6.1.1. Network Architecture; 6.1.2. Important Kinds of Neural Networks; 6.1.3. Activity of Neurons; 6.1.4. What do Neural Networks Compute?; 6.2. Approximation Capability of Neural Networks; 6.3. Training Neural Networks; 6.4. Knowledge Obtainable from a Trained Network; Bibliography; Chapter 7. Tuning Evolutionary Algorithms with Artificial Neural Networks (M. Holena); 7.1. Heuristic Parameters of Genetic Algorithms 7.2. Parameter Tuning Based on Virtual Experiments7.3. Case Study with the Oxidative Dehydrogenation of Propane; Bibliography; Chapter 8. Improving Neural Network Approximations (M. Holena); 8.1. Importance of Choosing the Right Network Architecture; 8.2. Influence of the Distribution of Training Data; 8.3. Boosting Neural Networks; 8.4. Case Study with HCN Synthesis Continued; Bibliography; Chapter 9. Applications of Combinatorial Catalyst Development and An Outlook on Future Work (M. Baerns); 9.1. Introduction; 9.2. Experimental Applications of Combinatorial Catalyst Development 9.3. Methodology |
| Record Nr. | UNINA-9910780894203321 |
|
Baerns M (Manfred), <1934->
|
||
| London, : Imperial College Press, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Combinatorial development of solid catalytic materials : design of high-throughput experiments, data analysis, data mining / / Manfred Baerns, Martin Holeňa
| Combinatorial development of solid catalytic materials : design of high-throughput experiments, data analysis, data mining / / Manfred Baerns, Martin Holeňa |
| Autore | Baerns M (Manfred), <1934-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | London, : Imperial College Press, c2009 |
| Descrizione fisica | 1 online resource (191 p.) |
| Disciplina | 006.3 |
| Altri autori (Persone) | HoleňaMartin |
| Collana | Catalytic science series |
| Soggetto topico |
Catalysis - Computer simulation
Catalysis - Mathematical models |
| ISBN |
1-282-75985-X
9786612759857 1-84816-344-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Dedication; Preface; Chapter 1. Background of Combinatorial Catalyst Development (M. Baerns); Bibliography; Chapter 2. Approaches in the Development of Heterogeneous Catalysts (M. Baerns); 2.1. Fundamental Aspects; 2.2. High-throughput Technologies for Preparation and Testing in Combinatorial Development of Catalytic Materials; 2.2.1. Selection of Potential Elements for Defining the Multi-parameter Compositional Space of Catalytic Materials; 2.2.2. Experimental Tools for Preparing and Testing Large Numbers of Catalytic-material Specimens; 2.2.2.1. Preparation of catalytic materials
2.2.2.2. Testing and screening of catalytic materialsBibliography; Chapter 3. Mathematical Methods of Searching for Optimal Catalytic Materials (M. Holena); 3.1. Introduction; 3.2. Statistical Design of Experiments; 3.3. Optimisation Methods for Empirical Objective Functions; 3.4. Evolutionary Optimisation: The Main Approach to Seek Optimal Catalysts; 3.4.1. Dealing with Constraints in Genetic Optimisation; 3.5. Other Stochastic Optimisation Methods; 3.6. Deterministic Optimisation; 3.6.1. Utilizability of Methods with Derivatives in Catalysis; Bibliography Chapter 4. Generating Problem-Tailored Genetic Algorithms for Catalyst Search (M. Holena)4.1. Using a Program Generator - Why and How; 4.2. Description Language for Optimisation Tasks in Catalysis; 4.3. Tackling Constrained Mixed Optimisation; 4.4. A Prototype Implementation; Bibliography; Chapter 5. Analysis and Mining of Data Collected in Catalytic Experiments (M. Holena); 5.1. Similarity and Difference Between Data Analysis and Mining; 5.2. Survey of Existing Methods; 5.2.1. Statistical Methods; 5.2.2. Extraction of Logical Rules from Data; 5.3. Case Study with the Synthesis of HCN BibliographyChapter 6. Artificial Neural Networks in the Development of Catalytic Materials (M. Holena); 6.1. What are Artificial Neural Networks?; 6.1.1. Network Architecture; 6.1.2. Important Kinds of Neural Networks; 6.1.3. Activity of Neurons; 6.1.4. What do Neural Networks Compute?; 6.2. Approximation Capability of Neural Networks; 6.3. Training Neural Networks; 6.4. Knowledge Obtainable from a Trained Network; Bibliography; Chapter 7. Tuning Evolutionary Algorithms with Artificial Neural Networks (M. Holena); 7.1. Heuristic Parameters of Genetic Algorithms 7.2. Parameter Tuning Based on Virtual Experiments7.3. Case Study with the Oxidative Dehydrogenation of Propane; Bibliography; Chapter 8. Improving Neural Network Approximations (M. Holena); 8.1. Importance of Choosing the Right Network Architecture; 8.2. Influence of the Distribution of Training Data; 8.3. Boosting Neural Networks; 8.4. Case Study with HCN Synthesis Continued; Bibliography; Chapter 9. Applications of Combinatorial Catalyst Development and An Outlook on Future Work (M. Baerns); 9.1. Introduction; 9.2. Experimental Applications of Combinatorial Catalyst Development 9.3. Methodology |
| Record Nr. | UNINA-9910816048003321 |
|
Baerns M (Manfred), <1934->
|
||
| London, : Imperial College Press, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational methods in catalysis and materials science / / edited by Rutger A. van Santen and Philippe Sautet
| Computational methods in catalysis and materials science / / edited by Rutger A. van Santen and Philippe Sautet |
| Pubbl/distr/stampa | Weinheim, [Germany] : , : Wiley-VCH, , 2009 |
| Descrizione fisica | 1 online resource (526 pages) : illustrations (some color), tables, graphs |
| Disciplina | 541.395 |
| Soggetto topico |
Catalysis - Computer simulation
Materials science - Computer simulation |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-527-80266-5
3-527-62548-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910139767103321 |
| Weinheim, [Germany] : , : Wiley-VCH, , 2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational methods in catalysis and materials science / / edited by Rutger A. van Santen and Philippe Sautet
| Computational methods in catalysis and materials science / / edited by Rutger A. van Santen and Philippe Sautet |
| Pubbl/distr/stampa | Weinheim, [Germany] : , : Wiley-VCH, , 2009 |
| Descrizione fisica | 1 online resource (526 pages) : illustrations (some color), tables, graphs |
| Disciplina | 541.395 |
| Soggetto topico |
Catalysis - Computer simulation
Materials science - Computer simulation |
| ISBN |
3-527-80266-5
3-527-62548-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830356003321 |
| Weinheim, [Germany] : , : Wiley-VCH, , 2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational modeling for homogeneous and enzymatic catalysis [[electronic resource] ] : a knowledge-base for designing efficient catalysts / / edited by Keiji Morokuma and Djamaladdin G. Musaev
| Computational modeling for homogeneous and enzymatic catalysis [[electronic resource] ] : a knowledge-base for designing efficient catalysts / / edited by Keiji Morokuma and Djamaladdin G. Musaev |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (400 p.) |
| Disciplina | 660.2995 |
| Altri autori (Persone) |
MorokumaK <1934-> (Keiji)
MusaevDjamaladdin G |
| Soggetto topico |
Catalysis - Computer simulation
Catalysts |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-37223-8
9786612372230 3-527-62196-2 3-527-62197-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Computational Modeling for Homogeneous and Enzymatic Catalysis; Contents; Preface; List of Contributors; 1 Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx); 1.1 Introduction; 1.2 Catalytic Functions; 1.2.1 Peroxidase Activity; 1.2.2 Reductase Activity; 1.3 Computational Details; 1.3.1 Computational Methods; 1.3.2 Computational Models; 1.4 Results and Discussion; 1.4.1 Refinement of the Active Site; 1.4.2 Catalytic Functions: Peroxidase Activity
1.4.3 Catalytic Functions: Effect of the Surrounding Protein on the Peroxidase Activity1.4.3.1 Hydrogen Peroxide Coordination; 1.4.3.2 Formation of Selenenic Acid [E-Se-OH]; 1.4.4 Catalytic Functions: Reductase Activity; 1.4.4.1 Peroxynitrite/Peroxynitrous Acid (ONOO ̄/ONOOH) Coordination; 1.4.4.2 Oxidation Pathway; 1.4.4.3 Nitration Pathways; 1.5 Summary; References; 2 A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial Ligands; 2.1 Introduction; 2.2 Methodology; 2.3 Comparison of the Intrinsic Chemical Properties of the Tetrapyrroles; 2.3.1 Introduction 2.3.2 Spin States2.3.3 Tetrapyrroles Prefer Their Native Ions; 2.3.4 Cavity Size and Flexibility of the Tetrapyrroles; 2.3.5 Cytochrome-like Electron Transfer; 2.3.6 Stability of a Metal-Carbon Bond; 2.3.7 Metallation Reaction; 2.4 Tuning of Tetrapyrrole Structure and Function by Axial Ligands; 2.4.1 Introduction; 2.4.2 Importance of the Lower Axial Ligand for B(12) Chemistry; 2.4.3 Lower Axial Ligand in Cofactor F430; 2.4.4 Importance of Axial Ligands for the Globins; 2.4.5 Role of Axial Ligands for the Cytochromes; 2.4.6 Role of the Axial Ligand in Heme Enzymes 2.4.7 Tuning the His Ligand by Hydrogen Bonds in Heme Proteins2.4.8 Axial Ligand in Chlorophylls; 2.5 Concluding Remarks; References; 3 Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave; 3.1 Introduction; 3.2 Energy Diagrams; 3.2.1 Photosystem II; 3.2.2 Cytochrome c Oxidase; 3.2.3 Nitric Oxide Reduction; 3.2.4 NiFe-hydrogenase; 3.2.5 Molybdenum CO Dehydrogenase; 3.3 Conclusions; References; 4 Principles of Dinitrogen Hydrogenation: Computational Insights; 4.1 Introduction 4.2 Reaction Mechanism of the Coordinated Dinitrogen Molecule in Di-zirconocene-N(2) Complexes with a Hydrogen Molecule4.2.1 Mechanism of the Reaction (3); 4.2.2 Mechanisms of the Reactions (4) and (5); 4.3 Factors Controlling the N(2) Coordination Modes in the Di-zirconocene-N(2) Complexes; 4.4 Why the [(η(5)-C(5)Me(n)H(5-n))(2)Ti](2)(μ(2),η(2),η(2)-N(2)) Complex Cannot Add a H(2) Molecule to the Side-on Coordinated N(2), while its Zr- and Hf-analogs Can 4.4.1 Relative Stability of the Lowest Singlet (S) and Triplet (T) Electronic States of the Complexes [(η(5)-C(5)Me(n)H(5-n))(2)M](2)(μ(2),η(2),η(2)-N(2)), II_M (for M = Ti, Zr, and Hf, and n = 0 and 4) |
| Record Nr. | UNINA-9910146268003321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational modeling for homogeneous and enzymatic catalysis [[electronic resource] ] : a knowledge-base for designing efficient catalysts / / edited by Keiji Morokuma and Djamaladdin G. Musaev
| Computational modeling for homogeneous and enzymatic catalysis [[electronic resource] ] : a knowledge-base for designing efficient catalysts / / edited by Keiji Morokuma and Djamaladdin G. Musaev |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (400 p.) |
| Disciplina | 660.2995 |
| Altri autori (Persone) |
MorokumaK <1934-> (Keiji)
MusaevDjamaladdin G |
| Soggetto topico |
Catalysis - Computer simulation
Catalysts |
| ISBN |
1-282-37223-8
9786612372230 3-527-62196-2 3-527-62197-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Computational Modeling for Homogeneous and Enzymatic Catalysis; Contents; Preface; List of Contributors; 1 Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx); 1.1 Introduction; 1.2 Catalytic Functions; 1.2.1 Peroxidase Activity; 1.2.2 Reductase Activity; 1.3 Computational Details; 1.3.1 Computational Methods; 1.3.2 Computational Models; 1.4 Results and Discussion; 1.4.1 Refinement of the Active Site; 1.4.2 Catalytic Functions: Peroxidase Activity
1.4.3 Catalytic Functions: Effect of the Surrounding Protein on the Peroxidase Activity1.4.3.1 Hydrogen Peroxide Coordination; 1.4.3.2 Formation of Selenenic Acid [E-Se-OH]; 1.4.4 Catalytic Functions: Reductase Activity; 1.4.4.1 Peroxynitrite/Peroxynitrous Acid (ONOO ̄/ONOOH) Coordination; 1.4.4.2 Oxidation Pathway; 1.4.4.3 Nitration Pathways; 1.5 Summary; References; 2 A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial Ligands; 2.1 Introduction; 2.2 Methodology; 2.3 Comparison of the Intrinsic Chemical Properties of the Tetrapyrroles; 2.3.1 Introduction 2.3.2 Spin States2.3.3 Tetrapyrroles Prefer Their Native Ions; 2.3.4 Cavity Size and Flexibility of the Tetrapyrroles; 2.3.5 Cytochrome-like Electron Transfer; 2.3.6 Stability of a Metal-Carbon Bond; 2.3.7 Metallation Reaction; 2.4 Tuning of Tetrapyrrole Structure and Function by Axial Ligands; 2.4.1 Introduction; 2.4.2 Importance of the Lower Axial Ligand for B(12) Chemistry; 2.4.3 Lower Axial Ligand in Cofactor F430; 2.4.4 Importance of Axial Ligands for the Globins; 2.4.5 Role of Axial Ligands for the Cytochromes; 2.4.6 Role of the Axial Ligand in Heme Enzymes 2.4.7 Tuning the His Ligand by Hydrogen Bonds in Heme Proteins2.4.8 Axial Ligand in Chlorophylls; 2.5 Concluding Remarks; References; 3 Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave; 3.1 Introduction; 3.2 Energy Diagrams; 3.2.1 Photosystem II; 3.2.2 Cytochrome c Oxidase; 3.2.3 Nitric Oxide Reduction; 3.2.4 NiFe-hydrogenase; 3.2.5 Molybdenum CO Dehydrogenase; 3.3 Conclusions; References; 4 Principles of Dinitrogen Hydrogenation: Computational Insights; 4.1 Introduction 4.2 Reaction Mechanism of the Coordinated Dinitrogen Molecule in Di-zirconocene-N(2) Complexes with a Hydrogen Molecule4.2.1 Mechanism of the Reaction (3); 4.2.2 Mechanisms of the Reactions (4) and (5); 4.3 Factors Controlling the N(2) Coordination Modes in the Di-zirconocene-N(2) Complexes; 4.4 Why the [(η(5)-C(5)Me(n)H(5-n))(2)Ti](2)(μ(2),η(2),η(2)-N(2)) Complex Cannot Add a H(2) Molecule to the Side-on Coordinated N(2), while its Zr- and Hf-analogs Can 4.4.1 Relative Stability of the Lowest Singlet (S) and Triplet (T) Electronic States of the Complexes [(η(5)-C(5)Me(n)H(5-n))(2)M](2)(μ(2),η(2),η(2)-N(2)), II_M (for M = Ti, Zr, and Hf, and n = 0 and 4) |
| Record Nr. | UNINA-9910830195903321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational modeling for homogeneous and enzymatic catalysis : a knowledge-base for designing efficient catalysts / / edited by Keiji Morokuma and Djamaladdin G. Musaev
| Computational modeling for homogeneous and enzymatic catalysis : a knowledge-base for designing efficient catalysts / / edited by Keiji Morokuma and Djamaladdin G. Musaev |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (400 p.) |
| Disciplina | 660.2995 |
| Altri autori (Persone) |
MorokumaK <1934-> (Keiji)
MusaevDjamaladdin G |
| Soggetto topico |
Catalysis - Computer simulation
Catalysts |
| ISBN |
1-282-37223-8
9786612372230 3-527-62196-2 3-527-62197-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Computational Modeling for Homogeneous and Enzymatic Catalysis; Contents; Preface; List of Contributors; 1 Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx); 1.1 Introduction; 1.2 Catalytic Functions; 1.2.1 Peroxidase Activity; 1.2.2 Reductase Activity; 1.3 Computational Details; 1.3.1 Computational Methods; 1.3.2 Computational Models; 1.4 Results and Discussion; 1.4.1 Refinement of the Active Site; 1.4.2 Catalytic Functions: Peroxidase Activity
1.4.3 Catalytic Functions: Effect of the Surrounding Protein on the Peroxidase Activity1.4.3.1 Hydrogen Peroxide Coordination; 1.4.3.2 Formation of Selenenic Acid [E-Se-OH]; 1.4.4 Catalytic Functions: Reductase Activity; 1.4.4.1 Peroxynitrite/Peroxynitrous Acid (ONOO ̄/ONOOH) Coordination; 1.4.4.2 Oxidation Pathway; 1.4.4.3 Nitration Pathways; 1.5 Summary; References; 2 A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial Ligands; 2.1 Introduction; 2.2 Methodology; 2.3 Comparison of the Intrinsic Chemical Properties of the Tetrapyrroles; 2.3.1 Introduction 2.3.2 Spin States2.3.3 Tetrapyrroles Prefer Their Native Ions; 2.3.4 Cavity Size and Flexibility of the Tetrapyrroles; 2.3.5 Cytochrome-like Electron Transfer; 2.3.6 Stability of a Metal-Carbon Bond; 2.3.7 Metallation Reaction; 2.4 Tuning of Tetrapyrrole Structure and Function by Axial Ligands; 2.4.1 Introduction; 2.4.2 Importance of the Lower Axial Ligand for B(12) Chemistry; 2.4.3 Lower Axial Ligand in Cofactor F430; 2.4.4 Importance of Axial Ligands for the Globins; 2.4.5 Role of Axial Ligands for the Cytochromes; 2.4.6 Role of the Axial Ligand in Heme Enzymes 2.4.7 Tuning the His Ligand by Hydrogen Bonds in Heme Proteins2.4.8 Axial Ligand in Chlorophylls; 2.5 Concluding Remarks; References; 3 Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave; 3.1 Introduction; 3.2 Energy Diagrams; 3.2.1 Photosystem II; 3.2.2 Cytochrome c Oxidase; 3.2.3 Nitric Oxide Reduction; 3.2.4 NiFe-hydrogenase; 3.2.5 Molybdenum CO Dehydrogenase; 3.3 Conclusions; References; 4 Principles of Dinitrogen Hydrogenation: Computational Insights; 4.1 Introduction 4.2 Reaction Mechanism of the Coordinated Dinitrogen Molecule in Di-zirconocene-N(2) Complexes with a Hydrogen Molecule4.2.1 Mechanism of the Reaction (3); 4.2.2 Mechanisms of the Reactions (4) and (5); 4.3 Factors Controlling the N(2) Coordination Modes in the Di-zirconocene-N(2) Complexes; 4.4 Why the [(η(5)-C(5)Me(n)H(5-n))(2)Ti](2)(μ(2),η(2),η(2)-N(2)) Complex Cannot Add a H(2) Molecule to the Side-on Coordinated N(2), while its Zr- and Hf-analogs Can 4.4.1 Relative Stability of the Lowest Singlet (S) and Triplet (T) Electronic States of the Complexes [(η(5)-C(5)Me(n)H(5-n))(2)M](2)(μ(2),η(2),η(2)-N(2)), II_M (for M = Ti, Zr, and Hf, and n = 0 and 4) |
| Altri titoli varianti | Knowledge-base for designing efficient catalysts |
| Record Nr. | UNINA-9910876767203321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational modeling of homogeneous catalysis [[electronic resource] /] / edited by Feliu Maseras and Agusti Lledos
| Computational modeling of homogeneous catalysis [[electronic resource] /] / edited by Feliu Maseras and Agusti Lledos |
| Pubbl/distr/stampa | Dordrecht ; ; Boston, : Kluwer Academic Publishers, c2002 |
| Descrizione fisica | xii, 365 p. : ill |
| Disciplina | 541.3/95 |
| Altri autori (Persone) |
MaserasFeliu
LledosAgusti |
| Collana | Catalysis by metal complexes |
| Soggetto topico | Catalysis - Computer simulation |
| ISBN |
9786610201716
0-306-47718-1 1-280-20171-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910777063903321 |
| Dordrecht ; ; Boston, : Kluwer Academic Publishers, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational modeling of homogeneous catalysis / / edited by Feliu Maseras and Agusti Lledos
| Computational modeling of homogeneous catalysis / / edited by Feliu Maseras and Agusti Lledos |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Dordrecht ; ; Boston, : Kluwer Academic Publishers, c2002 |
| Descrizione fisica | xii, 365 p. : ill |
| Disciplina | 541.3/95 |
| Altri autori (Persone) |
MaserasFeliu
LledosAgusti |
| Collana | Catalysis by metal complexes |
| Soggetto topico | Catalysis - Computer simulation |
| ISBN |
9786610201716
0-306-47718-1 1-280-20171-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Intro -- Contents. |
| Record Nr. | UNINA-9910813966403321 |
| Dordrecht ; ; Boston, : Kluwer Academic Publishers, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
