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Frontiers in crystal engineering [[electronic resource] /] / edited by Edward R.T. Tiekink, Jagadese J. Vittal
| Frontiers in crystal engineering [[electronic resource] /] / edited by Edward R.T. Tiekink, Jagadese J. Vittal |
| Pubbl/distr/stampa | Chichester, England ; ; Hoboken, NJ, : Wiley, c2006 |
| Descrizione fisica | 1 online resource (347 p.) |
| Disciplina |
548
548.81 |
| Altri autori (Persone) |
TiekinkEdward R. T
VittalJagadese J |
| Soggetto topico | Molecular crystals - Research |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-44877-6
9786610448777 0-470-02261-2 0-470-02259-0 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Frontiers in Crystal Engineering; Contents; List of Contributors; Foreword; 1 Applications of Crystal Engineering Strategies in Solvent-free Reactions: Toward a Supramolecular Green Chemistry; 1 Introduction; 1.1 Making Crystals by Smashing Crystals?; 1.2 Milling, Grinding, Kneading and Seeding; 2 Mechanochemical Preparation of Hydrogen-Bonded Adducts; 3 Mechanically Induced Formation of Covalent Bonds; 3.1 Mechanochemical Preparation of Coordination Networks; 4 The Solvent-free Chemistry of the Zwitterion [CoIII(η5-C5H4COOH)(η5-C5H4COO)]; 5 Concluding Remarks; 6 Acknowledgments; References
2 Crystal Engineering of Pharmaceutical Co-crystals1 Introduction; 1.1 What Are Co-crystals?; 1.2 How Are Co-crystals Prepared?; 1.3 Why Are Co-crystals of Relevance in the Context of APIs?; 2 What Is the Origin of Polymorphism and Is It Prevalent in Co-crystals?; 3 What Is a Pharmaceutical Co-crystal?; 3.1 A Case Study: Pharmaceutical Co-crystals of Carbamazepine, 1 (CBZ, 1); 3.2 But Beware of "Fake" Pharmaceutical Co-crystals!; 4 Conclusions; 5 Acknowledgments; References; 3 Template-controlled Solid-state Synthesis: Toward a General Form of Covalent Capture in Molecular Solids 1 Introduction1.1 Target-oriented Organic Synthesis; 1.2 Target-oriented Organic Synthesis and Covalent Capture; 1.3 Overview; 2 Controlling Reactivity Using Linear Templates; 3 Template-controlled Solid-state Reactivity; 3.1 Template-controlled Reactivity in the Solid state; 3.2 Resorcinol as a Linear Template; 3.3 Modularity and Generality; 4 Target-oriented Organic Synthesis in the Solid State; 4.1 [2.2]-Paracyclophane; 4.2 Template Switching; 4.3 Ladderanes; 5 Other Linear Templates; 5.1 1,8-Naphthalenedicarboxylic Acid; 5.2 Bis-p-phenylene[34]-crown[10] 5.3 Carballylic and 1,2,4,5-Benzenetetracarboxylic Acids5.4 Tetrakis(4-iodoperfluorophenyl)erythritol; 6 Summary and Outlook; References; 4 Interplay of Non-covalent Bonds: Effect of Crystal Structure on Molecular Structure; 1 Introduction; 2 Second-Sphere Coordination; 3 Soft Coordination Environments; 3.1 Mercury and Tin; 3.2 Comparison with Calculation; 3.3 Influence of Disorder; 4 Speciation; 5 Molecular Conformation; 6 Conclusions; References; 5 Crystal Engineering of Halogenated Heteroaromatic Clathrate Systems; 1 Introduction; 1.1 Clathrates; 1.2 New Clathrand Inclusion Hosts 1.3 Halogenated Heteroaromatic Hosts2 Aromatic Edge-Edge C-H· · ·N Dimers; 3 Heteroatom-1,3-Peri Interactions; 3.1 The Ether-1,3-Peri Aromatic Hydrogen Interaction; 3.2 The Thioether-and Aza-1,3-Peri Aromatic Hydrogen Interactions; 4 Molecular Pen Structures; 5 Halogenated Edge-Edge Interactions; 6 Pi-Halogen Dimer (PHD) Interactions; 6.1 A New Aromatic Building Block; 6.2 Staircase Inclusion Compounds; 6.3 Layer Inclusion Compounds; 7 Molecular Bricks, Spheres and Grids; 7.1 Bricks and Mortar Inclusion Systems; 7.2 Molecular Spheres of Variable Composition; 7.3 Interlocking Molecular Grids 8 Conclusions |
| Record Nr. | UNINA-9910143744803321 |
| Chichester, England ; ; Hoboken, NJ, : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Frontiers in crystal engineering [[electronic resource] /] / edited by Edward R.T. Tiekink, Jagadese J. Vittal
| Frontiers in crystal engineering [[electronic resource] /] / edited by Edward R.T. Tiekink, Jagadese J. Vittal |
| Pubbl/distr/stampa | Chichester, England ; ; Hoboken, NJ, : Wiley, c2006 |
| Descrizione fisica | 1 online resource (347 p.) |
| Disciplina |
548
548.81 |
| Altri autori (Persone) |
TiekinkEdward R. T
VittalJagadese J |
| Soggetto topico | Molecular crystals - Research |
| ISBN |
1-280-44877-6
9786610448777 0-470-02261-2 0-470-02259-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Frontiers in Crystal Engineering; Contents; List of Contributors; Foreword; 1 Applications of Crystal Engineering Strategies in Solvent-free Reactions: Toward a Supramolecular Green Chemistry; 1 Introduction; 1.1 Making Crystals by Smashing Crystals?; 1.2 Milling, Grinding, Kneading and Seeding; 2 Mechanochemical Preparation of Hydrogen-Bonded Adducts; 3 Mechanically Induced Formation of Covalent Bonds; 3.1 Mechanochemical Preparation of Coordination Networks; 4 The Solvent-free Chemistry of the Zwitterion [CoIII(η5-C5H4COOH)(η5-C5H4COO)]; 5 Concluding Remarks; 6 Acknowledgments; References
2 Crystal Engineering of Pharmaceutical Co-crystals1 Introduction; 1.1 What Are Co-crystals?; 1.2 How Are Co-crystals Prepared?; 1.3 Why Are Co-crystals of Relevance in the Context of APIs?; 2 What Is the Origin of Polymorphism and Is It Prevalent in Co-crystals?; 3 What Is a Pharmaceutical Co-crystal?; 3.1 A Case Study: Pharmaceutical Co-crystals of Carbamazepine, 1 (CBZ, 1); 3.2 But Beware of "Fake" Pharmaceutical Co-crystals!; 4 Conclusions; 5 Acknowledgments; References; 3 Template-controlled Solid-state Synthesis: Toward a General Form of Covalent Capture in Molecular Solids 1 Introduction1.1 Target-oriented Organic Synthesis; 1.2 Target-oriented Organic Synthesis and Covalent Capture; 1.3 Overview; 2 Controlling Reactivity Using Linear Templates; 3 Template-controlled Solid-state Reactivity; 3.1 Template-controlled Reactivity in the Solid state; 3.2 Resorcinol as a Linear Template; 3.3 Modularity and Generality; 4 Target-oriented Organic Synthesis in the Solid State; 4.1 [2.2]-Paracyclophane; 4.2 Template Switching; 4.3 Ladderanes; 5 Other Linear Templates; 5.1 1,8-Naphthalenedicarboxylic Acid; 5.2 Bis-p-phenylene[34]-crown[10] 5.3 Carballylic and 1,2,4,5-Benzenetetracarboxylic Acids5.4 Tetrakis(4-iodoperfluorophenyl)erythritol; 6 Summary and Outlook; References; 4 Interplay of Non-covalent Bonds: Effect of Crystal Structure on Molecular Structure; 1 Introduction; 2 Second-Sphere Coordination; 3 Soft Coordination Environments; 3.1 Mercury and Tin; 3.2 Comparison with Calculation; 3.3 Influence of Disorder; 4 Speciation; 5 Molecular Conformation; 6 Conclusions; References; 5 Crystal Engineering of Halogenated Heteroaromatic Clathrate Systems; 1 Introduction; 1.1 Clathrates; 1.2 New Clathrand Inclusion Hosts 1.3 Halogenated Heteroaromatic Hosts2 Aromatic Edge-Edge C-H· · ·N Dimers; 3 Heteroatom-1,3-Peri Interactions; 3.1 The Ether-1,3-Peri Aromatic Hydrogen Interaction; 3.2 The Thioether-and Aza-1,3-Peri Aromatic Hydrogen Interactions; 4 Molecular Pen Structures; 5 Halogenated Edge-Edge Interactions; 6 Pi-Halogen Dimer (PHD) Interactions; 6.1 A New Aromatic Building Block; 6.2 Staircase Inclusion Compounds; 6.3 Layer Inclusion Compounds; 7 Molecular Bricks, Spheres and Grids; 7.1 Bricks and Mortar Inclusion Systems; 7.2 Molecular Spheres of Variable Composition; 7.3 Interlocking Molecular Grids 8 Conclusions |
| Record Nr. | UNINA-9910830171803321 |
| Chichester, England ; ; Hoboken, NJ, : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Frontiers in crystal engineering [[electronic resource] /] / edited by Edward R.T. Tiekink, Jagadese J. Vittal
| Frontiers in crystal engineering [[electronic resource] /] / edited by Edward R.T. Tiekink, Jagadese J. Vittal |
| Pubbl/distr/stampa | Chichester, England ; ; Hoboken, NJ, : Wiley, c2006 |
| Descrizione fisica | 1 online resource (347 p.) |
| Disciplina |
548
548.81 |
| Altri autori (Persone) |
TiekinkEdward R. T
VittalJagadese J |
| Soggetto topico | Molecular crystals - Research |
| ISBN |
1-280-44877-6
9786610448777 0-470-02261-2 0-470-02259-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Frontiers in Crystal Engineering; Contents; List of Contributors; Foreword; 1 Applications of Crystal Engineering Strategies in Solvent-free Reactions: Toward a Supramolecular Green Chemistry; 1 Introduction; 1.1 Making Crystals by Smashing Crystals?; 1.2 Milling, Grinding, Kneading and Seeding; 2 Mechanochemical Preparation of Hydrogen-Bonded Adducts; 3 Mechanically Induced Formation of Covalent Bonds; 3.1 Mechanochemical Preparation of Coordination Networks; 4 The Solvent-free Chemistry of the Zwitterion [CoIII(η5-C5H4COOH)(η5-C5H4COO)]; 5 Concluding Remarks; 6 Acknowledgments; References
2 Crystal Engineering of Pharmaceutical Co-crystals1 Introduction; 1.1 What Are Co-crystals?; 1.2 How Are Co-crystals Prepared?; 1.3 Why Are Co-crystals of Relevance in the Context of APIs?; 2 What Is the Origin of Polymorphism and Is It Prevalent in Co-crystals?; 3 What Is a Pharmaceutical Co-crystal?; 3.1 A Case Study: Pharmaceutical Co-crystals of Carbamazepine, 1 (CBZ, 1); 3.2 But Beware of "Fake" Pharmaceutical Co-crystals!; 4 Conclusions; 5 Acknowledgments; References; 3 Template-controlled Solid-state Synthesis: Toward a General Form of Covalent Capture in Molecular Solids 1 Introduction1.1 Target-oriented Organic Synthesis; 1.2 Target-oriented Organic Synthesis and Covalent Capture; 1.3 Overview; 2 Controlling Reactivity Using Linear Templates; 3 Template-controlled Solid-state Reactivity; 3.1 Template-controlled Reactivity in the Solid state; 3.2 Resorcinol as a Linear Template; 3.3 Modularity and Generality; 4 Target-oriented Organic Synthesis in the Solid State; 4.1 [2.2]-Paracyclophane; 4.2 Template Switching; 4.3 Ladderanes; 5 Other Linear Templates; 5.1 1,8-Naphthalenedicarboxylic Acid; 5.2 Bis-p-phenylene[34]-crown[10] 5.3 Carballylic and 1,2,4,5-Benzenetetracarboxylic Acids5.4 Tetrakis(4-iodoperfluorophenyl)erythritol; 6 Summary and Outlook; References; 4 Interplay of Non-covalent Bonds: Effect of Crystal Structure on Molecular Structure; 1 Introduction; 2 Second-Sphere Coordination; 3 Soft Coordination Environments; 3.1 Mercury and Tin; 3.2 Comparison with Calculation; 3.3 Influence of Disorder; 4 Speciation; 5 Molecular Conformation; 6 Conclusions; References; 5 Crystal Engineering of Halogenated Heteroaromatic Clathrate Systems; 1 Introduction; 1.1 Clathrates; 1.2 New Clathrand Inclusion Hosts 1.3 Halogenated Heteroaromatic Hosts2 Aromatic Edge-Edge C-H· · ·N Dimers; 3 Heteroatom-1,3-Peri Interactions; 3.1 The Ether-1,3-Peri Aromatic Hydrogen Interaction; 3.2 The Thioether-and Aza-1,3-Peri Aromatic Hydrogen Interactions; 4 Molecular Pen Structures; 5 Halogenated Edge-Edge Interactions; 6 Pi-Halogen Dimer (PHD) Interactions; 6.1 A New Aromatic Building Block; 6.2 Staircase Inclusion Compounds; 6.3 Layer Inclusion Compounds; 7 Molecular Bricks, Spheres and Grids; 7.1 Bricks and Mortar Inclusion Systems; 7.2 Molecular Spheres of Variable Composition; 7.3 Interlocking Molecular Grids 8 Conclusions |
| Record Nr. | UNINA-9910841781003321 |
| Chichester, England ; ; Hoboken, NJ, : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
International tables for crystallography / edited by Theo Hahn
| International tables for crystallography / edited by Theo Hahn |
| Pubbl/distr/stampa | Dordrecht : D. Reidel publishing company, 1983 |
| Descrizione fisica | xv, 854 p. : ill. ; 31 cm |
| Disciplina | 548.81 |
| Altri autori (Persone) | Hahn, Theo |
| Altri autori (Enti) | International Union of Crystallography |
| Soggetto topico | Crystallography - Tables |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Vol.A: Space-group symmetry |
| Record Nr. | UNISALENTO-991001338089707536 |
| Dordrecht : D. Reidel publishing company, 1983 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Liquid crystals & plastic crystals / editors G. W. Gray and P. A. Winsor
| Liquid crystals & plastic crystals / editors G. W. Gray and P. A. Winsor |
| Pubbl/distr/stampa | Chichester (Eng.) : Ellis Horwood, 1974 |
| Descrizione fisica | 2 v. : ill. ; 24 cm. |
| Disciplina | 548.81 |
| Collana | Ellis Horwood series in phisical chemistry |
| Soggetto topico |
Cristallografia
Cristalli - Plasticità |
| ISBN |
8-5312003-X
85312-004-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Volume 1.: Preparation, constitution and applications. - XIV, 383 p.
Volume 2.: Physico-chemical properties and methods of investigation. - VI, 314 p |
| Record Nr. | UNIBAS-000012754 |
| Chichester (Eng.) : Ellis Horwood, 1974 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. della Basilicata | ||
| ||
Macromolecular crystallography / edited by Charles W. Carter, Robert M. Sweet
| Macromolecular crystallography / edited by Charles W. Carter, Robert M. Sweet |
| Pubbl/distr/stampa | Amsterdam...[etc] : Academic Press |
| Descrizione fisica | v. : ill. ; 24 cm |
| Disciplina | 548.81 |
| Collana | Methods in enzymology |
| Soggetto topico | Macromolecole - Chimica biologica |
| ISBN |
0-12-182178-1
0-12-182271-0 0-12-182777-1 |
| ISSN | 0076-6879 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Parte B. - c1997. - XXXIII, 664 p., [2] c. di tav. Parte C. - c2003. - XXXII, 368 p., [2] c. di tav. Parte D. - c2003. - XXXVI, 681 p., [12] c. di tav. |
| Record Nr. | UNIBAS-000018630 |
| Amsterdam...[etc] : Academic Press | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. della Basilicata | ||
| ||
Modern methods of crystal structure prediction [[electronic resource] /] / edited by Artem R. Oganov
| Modern methods of crystal structure prediction [[electronic resource] /] / edited by Artem R. Oganov |
| Edizione | [4th ed.] |
| Pubbl/distr/stampa | Weinheim, Germany, : Wiley-VCH Verlag GmbH & Co., 2011 |
| Descrizione fisica | 1 online resource (276 p.) |
| Disciplina | 548.81 |
| Altri autori (Persone) | OganovArtem R |
| Soggetto topico |
Crystallography
Crystallization Crystals - Structure - Computer simulation |
| ISBN |
3-527-64377-X
1-283-30245-4 9786613302458 3-527-63284-0 3-527-63283-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Modern Methods of Crystal Structure Prediction; Contents; List of Contributors; Introduction: Crystal Structure Prediction, a Formidable Problem; 1 Periodic-Graph Approaches in Crystal Structure Prediction; 1.1 Introduction; 1.2 Terminology; 1.3 The Types of Periodic Nets Important for Crystal Structure Prediction; 1.4 The Concept of Topological Crystal Structure Representation; 1.5 Computer Tools and Databases; 1.6 Current Results on Nets Abundance; 1.7 Some Properties of Nets Influencing the Crystal Structure; 1.7.1 Symmetry of Nets and Embeddings; 1.7.2 Relations Between Nets
1.7.3 Role of Geometrical and Coordination Parameters1.8 Outlook; References; 2 Energy Landscapes and Structure Prediction Using Basin-Hopping; 2.1 Introduction; 2.2 Visualizing the Landscape; 2.3 Basin-Hopping Global Optimization; 2.4 Energy Landscapes for Crystals and Glasses; References; 3 Random Search Methods; 3.1 Introduction; 3.2 History and Overview; 3.3 Methods; 3.4 Applications and Results; 3.5 Summary and Conclusions; References; 4 Predicting Solid Compounds Using Simulated Annealing; 4.1 Introduction; 4.2 Locally Ergodic Regions on the Energy Landscape of Chemical Systems 4.3 Simulated Annealing and Related Stochastic Walker-Based Algorithms4.3.1 Basic Simulated Annealing; 4.3.2 Adjustable Features in Simulated Annealing; 4.3.2.1 Choice of Moveclass; 4.3.2.2 Temperature Schedule and Acceptance Criterion; 4.3.2.3 Extensions and Generalizations of Simulated Annealing; 4.4 Examples; 4.4.1 Structure Prediction; 4.4.1.1 Alkali Metal Halides; 4.4.1.2 Na3N; 4.4.1.3 Mg(BH4)2; 4.4.1.4 Elusive Alkali Metal Orthocarbonates Balancing M4(CO4) and M2O +M2(CO3), with M = Li, Na, K, Rb, Cs; 4.4.1.5 Alkali Metal Sulfides M2S (M= Li, Na, K, Rb, Cs); 4.4.1.6 Boron Nitride 4.4.1.7 Structure Prediction of SrO as Function of Temperature and Pressure4.4.1.8 Phase Diagrams of the Quasi-Binary Mixed Alkali Halides; 4.4.2 Structure Prediction Employing Structural Restrictions; 4.4.2.1 Complex Ions as Primary Building Units; 4.4.2.2 Molecular Crystals; 4.4.2.3 Zeolites; 4.4.2.4 Phase Diagrams Restricted to Prescribed Sublattices; 4.4.3 Structure Determination; 4.4.3.1 Structure Determination using Experimental Cell Information; 4.4.3.2 Reverse Monte Carlo Method and Pareto Optimization; 4.5 Evaluation and Outlook; 4.5.1 State-of-the-Art; 4.5.2 Future; References 5 Simulation of Structural Phase Transitions in Crystals: The Metadynamics Approach5.1 Introduction; 5.2 Simulation of Structural Transformations; 5.3 The Metadynamics-Based Algorithm; 5.4 Practical Aspects; 5.5 Examples of Applications; 5.6 Conclusions and Outlook; Acknowledgments; References; 6 Global Optimization with the Minima Hopping Method; 6.1 Posing the Problem; 6.2 The Minima Hopping Algorithm; 6.3 Applications of the Minima Hopping Method; 6.4 Conclusions; References; 7 Crystal Structure Prediction Using Evolutionary Approach; 7.1 Theory 7.1.1 Search Space, Population, and Fitness Function |
| Record Nr. | UNINA-9910133642603321 |
| Weinheim, Germany, : Wiley-VCH Verlag GmbH & Co., 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Modern methods of crystal structure prediction [[electronic resource] /] / edited by Artem R. Oganov
| Modern methods of crystal structure prediction [[electronic resource] /] / edited by Artem R. Oganov |
| Edizione | [4th ed.] |
| Pubbl/distr/stampa | Weinheim, Germany, : Wiley-VCH Verlag GmbH & Co., 2011 |
| Descrizione fisica | 1 online resource (276 p.) |
| Disciplina | 548.81 |
| Altri autori (Persone) | OganovArtem R |
| Soggetto topico |
Crystallography
Crystallization Crystals - Structure - Computer simulation |
| ISBN |
3-527-64377-X
1-283-30245-4 9786613302458 3-527-63284-0 3-527-63283-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Modern Methods of Crystal Structure Prediction; Contents; List of Contributors; Introduction: Crystal Structure Prediction, a Formidable Problem; 1 Periodic-Graph Approaches in Crystal Structure Prediction; 1.1 Introduction; 1.2 Terminology; 1.3 The Types of Periodic Nets Important for Crystal Structure Prediction; 1.4 The Concept of Topological Crystal Structure Representation; 1.5 Computer Tools and Databases; 1.6 Current Results on Nets Abundance; 1.7 Some Properties of Nets Influencing the Crystal Structure; 1.7.1 Symmetry of Nets and Embeddings; 1.7.2 Relations Between Nets
1.7.3 Role of Geometrical and Coordination Parameters1.8 Outlook; References; 2 Energy Landscapes and Structure Prediction Using Basin-Hopping; 2.1 Introduction; 2.2 Visualizing the Landscape; 2.3 Basin-Hopping Global Optimization; 2.4 Energy Landscapes for Crystals and Glasses; References; 3 Random Search Methods; 3.1 Introduction; 3.2 History and Overview; 3.3 Methods; 3.4 Applications and Results; 3.5 Summary and Conclusions; References; 4 Predicting Solid Compounds Using Simulated Annealing; 4.1 Introduction; 4.2 Locally Ergodic Regions on the Energy Landscape of Chemical Systems 4.3 Simulated Annealing and Related Stochastic Walker-Based Algorithms4.3.1 Basic Simulated Annealing; 4.3.2 Adjustable Features in Simulated Annealing; 4.3.2.1 Choice of Moveclass; 4.3.2.2 Temperature Schedule and Acceptance Criterion; 4.3.2.3 Extensions and Generalizations of Simulated Annealing; 4.4 Examples; 4.4.1 Structure Prediction; 4.4.1.1 Alkali Metal Halides; 4.4.1.2 Na3N; 4.4.1.3 Mg(BH4)2; 4.4.1.4 Elusive Alkali Metal Orthocarbonates Balancing M4(CO4) and M2O +M2(CO3), with M = Li, Na, K, Rb, Cs; 4.4.1.5 Alkali Metal Sulfides M2S (M= Li, Na, K, Rb, Cs); 4.4.1.6 Boron Nitride 4.4.1.7 Structure Prediction of SrO as Function of Temperature and Pressure4.4.1.8 Phase Diagrams of the Quasi-Binary Mixed Alkali Halides; 4.4.2 Structure Prediction Employing Structural Restrictions; 4.4.2.1 Complex Ions as Primary Building Units; 4.4.2.2 Molecular Crystals; 4.4.2.3 Zeolites; 4.4.2.4 Phase Diagrams Restricted to Prescribed Sublattices; 4.4.3 Structure Determination; 4.4.3.1 Structure Determination using Experimental Cell Information; 4.4.3.2 Reverse Monte Carlo Method and Pareto Optimization; 4.5 Evaluation and Outlook; 4.5.1 State-of-the-Art; 4.5.2 Future; References 5 Simulation of Structural Phase Transitions in Crystals: The Metadynamics Approach5.1 Introduction; 5.2 Simulation of Structural Transformations; 5.3 The Metadynamics-Based Algorithm; 5.4 Practical Aspects; 5.5 Examples of Applications; 5.6 Conclusions and Outlook; Acknowledgments; References; 6 Global Optimization with the Minima Hopping Method; 6.1 Posing the Problem; 6.2 The Minima Hopping Algorithm; 6.3 Applications of the Minima Hopping Method; 6.4 Conclusions; References; 7 Crystal Structure Prediction Using Evolutionary Approach; 7.1 Theory 7.1.1 Search Space, Population, and Fitness Function |
| Record Nr. | UNINA-9910830320403321 |
| Weinheim, Germany, : Wiley-VCH Verlag GmbH & Co., 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Modern methods of crystal structure prediction [[electronic resource] /] / edited by Artem R. Oganov
| Modern methods of crystal structure prediction [[electronic resource] /] / edited by Artem R. Oganov |
| Edizione | [4th ed.] |
| Pubbl/distr/stampa | Weinheim, Germany, : Wiley-VCH Verlag GmbH & Co., 2011 |
| Descrizione fisica | 1 online resource (276 p.) |
| Disciplina | 548.81 |
| Altri autori (Persone) | OganovArtem R |
| Soggetto topico |
Crystallography
Crystallization Crystals - Structure - Computer simulation |
| ISBN |
3-527-64377-X
1-283-30245-4 9786613302458 3-527-63284-0 3-527-63283-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Modern Methods of Crystal Structure Prediction; Contents; List of Contributors; Introduction: Crystal Structure Prediction, a Formidable Problem; 1 Periodic-Graph Approaches in Crystal Structure Prediction; 1.1 Introduction; 1.2 Terminology; 1.3 The Types of Periodic Nets Important for Crystal Structure Prediction; 1.4 The Concept of Topological Crystal Structure Representation; 1.5 Computer Tools and Databases; 1.6 Current Results on Nets Abundance; 1.7 Some Properties of Nets Influencing the Crystal Structure; 1.7.1 Symmetry of Nets and Embeddings; 1.7.2 Relations Between Nets
1.7.3 Role of Geometrical and Coordination Parameters1.8 Outlook; References; 2 Energy Landscapes and Structure Prediction Using Basin-Hopping; 2.1 Introduction; 2.2 Visualizing the Landscape; 2.3 Basin-Hopping Global Optimization; 2.4 Energy Landscapes for Crystals and Glasses; References; 3 Random Search Methods; 3.1 Introduction; 3.2 History and Overview; 3.3 Methods; 3.4 Applications and Results; 3.5 Summary and Conclusions; References; 4 Predicting Solid Compounds Using Simulated Annealing; 4.1 Introduction; 4.2 Locally Ergodic Regions on the Energy Landscape of Chemical Systems 4.3 Simulated Annealing and Related Stochastic Walker-Based Algorithms4.3.1 Basic Simulated Annealing; 4.3.2 Adjustable Features in Simulated Annealing; 4.3.2.1 Choice of Moveclass; 4.3.2.2 Temperature Schedule and Acceptance Criterion; 4.3.2.3 Extensions and Generalizations of Simulated Annealing; 4.4 Examples; 4.4.1 Structure Prediction; 4.4.1.1 Alkali Metal Halides; 4.4.1.2 Na3N; 4.4.1.3 Mg(BH4)2; 4.4.1.4 Elusive Alkali Metal Orthocarbonates Balancing M4(CO4) and M2O +M2(CO3), with M = Li, Na, K, Rb, Cs; 4.4.1.5 Alkali Metal Sulfides M2S (M= Li, Na, K, Rb, Cs); 4.4.1.6 Boron Nitride 4.4.1.7 Structure Prediction of SrO as Function of Temperature and Pressure4.4.1.8 Phase Diagrams of the Quasi-Binary Mixed Alkali Halides; 4.4.2 Structure Prediction Employing Structural Restrictions; 4.4.2.1 Complex Ions as Primary Building Units; 4.4.2.2 Molecular Crystals; 4.4.2.3 Zeolites; 4.4.2.4 Phase Diagrams Restricted to Prescribed Sublattices; 4.4.3 Structure Determination; 4.4.3.1 Structure Determination using Experimental Cell Information; 4.4.3.2 Reverse Monte Carlo Method and Pareto Optimization; 4.5 Evaluation and Outlook; 4.5.1 State-of-the-Art; 4.5.2 Future; References 5 Simulation of Structural Phase Transitions in Crystals: The Metadynamics Approach5.1 Introduction; 5.2 Simulation of Structural Transformations; 5.3 The Metadynamics-Based Algorithm; 5.4 Practical Aspects; 5.5 Examples of Applications; 5.6 Conclusions and Outlook; Acknowledgments; References; 6 Global Optimization with the Minima Hopping Method; 6.1 Posing the Problem; 6.2 The Minima Hopping Algorithm; 6.3 Applications of the Minima Hopping Method; 6.4 Conclusions; References; 7 Crystal Structure Prediction Using Evolutionary Approach; 7.1 Theory 7.1.1 Search Space, Population, and Fitness Function |
| Record Nr. | UNINA-9910840832503321 |
| Weinheim, Germany, : Wiley-VCH Verlag GmbH & Co., 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Nanocrystals forming mesoscopic structures [[electronic resource] /] / edited by Marie-Paule Pileni
| Nanocrystals forming mesoscopic structures [[electronic resource] /] / edited by Marie-Paule Pileni |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH |
| Descrizione fisica | 1 online resource (348 p.) |
| Disciplina |
548.81
620.11299 |
| Altri autori (Persone) | PileniM. P. <1945-> |
| Soggetto topico |
Mesoscopic phenomena (Physics)
Nanocrystals Self-assembly (Chemistry) |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-85411-1
9786610854110 3-527-60758-7 3-527-60703-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Nanocrystals Forming Mesoscopic Structures; Contents; List of Contributors; 1 Self-Organization of Inorganic Nanocrystals; 1.1 Introduction; 1.2 Surface Modification of Nanocrystals and Interparticle Forces in Solution; 1.2.1 Van der Waals Forces; 1.2.2 Magnetic Dipolar Forces; 1.2.3 Electrostatic Forces; 1.2.4 Steric Forces; 1.2.5 Solvation Forces; 1.3 What is Required to Provide Highly Ordered Self-Assemblies?; 1.3.1 Nanocrystal Size Distribution Effect; 1.3.2 Substrate Effect; 1.3.3 Capillary Forces; 1.3.3.1 Solvent Evaporation Process
1.3.3.2 Application of a Magnetic or Electric Field During the Evaporation Process1.4 Self-Assemblies in the Absence of External Forces; 1.4.1 Control of the Interparticle Gap Via the Coating Agent; 1.4.1.1 Silver Sulfide Nanocrystals; 1.4.1.2 Silver Nanocrystals; 1.4.2 Influence of the Substrate; 1.4.3 Thermal and Time Stabilities; 1.4.3.1 Crystallinity Improvement Related to the Atomic and Nanocrystal Ordering; 1.4.3.2 A New Approach to Crystal Growth; 1.4.3.3 Stability with Time; 1.5 Self-Assemblies in the Presence of External Forces and Constraints; 1.5.1 Fluid Flow 1.5.2 Application of a Magnetic Field1.5.2.1 Applied Field Parallel to the Substrate; 1.5.2.2 Applied Field Perpendicular to the Substrate; 1.6 Conclusion; References; 2 Structures of Magnetic Nanoparticles and Their Self-Assembly; 2.1 Introduction; 2.2 Phase Identification of Nanoparticles; 2.2.1 Core-Shell Nanoparticles [5]; 2.2.2 FePt/Fe(3)Pt Nanocomposites [17]; 2.3 Determining the Nanoparticle Shapes and Surfaces; 2.3.1 The Shape of Fe(3)O(4) Nanoparticles; 2.3.2 The Shapes of FePt Nanoparticles; 2.4 Multiply Twinned FePt Nanoparticles [41] 2.5 Phase Transformation and Coalescence of Nanoparticles [48]2.6 Self-Assembled Nanoarchitectures of Fe(3)O(4) Nanoparticles; 2.7 Summary; References; 3 Self-Organization of Magnetic Nanocrystals at the Mesoscopic Scale: Example of Liquid-Gas Transitions; 3.1 Introduction; 3.2 Simulation Studies of Liquid-Gas Transitions (LGT) in Colloids and Dipolar Systems; 3.2.1 Liquid-Gas Transitions in Colloids; 3.2.2 Liquid-Gas Transition in Dipolar Systems; 3.3 Orientational and Structural Correlations in Dipolar Fluids; 3.4 Mesoscopic Organization of Magnetic Nanocrystals in a Parallel Field 3.5 Mesoscopic Organization of Magnetic Nanocrystals in a Perpendicular Field3.6 Conclusion; References; 4 In Situ Fabrication of Metal Nanoparticles in Solid Matrices; 4.1 Introduction; 4.2 In Situ Fabrication of Metal Nanoparticles in Films; 4.2.1 In Situ Fabrication of Metal Nanoparticles in Inorganic Films; 4.2.1.1 In Situ Fabrication of Metal Nanoparticles in Mesoporous Inorganic Films; 4.2.1.2 In Situ Fabrication of Metal Nanoparticles in Metal Oxide Ultrathin Films: the Surface Sol-Gel Process [16] 4.2.1.3 In Situ Fabrication of Metal Nanoparticles in TiO(2) Films Prepared from Anatase Sol by Spin-Coating |
| Record Nr. | UNINA-9910144271003321 |
| Weinheim, : Wiley-VCH | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
