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Matches in Library of Congress for { <http://lccn.loc.gov/2012554562> ?p ?o. }

• 2012554562 contributor B12685743.
• 2012554562 created "c2011.".
• 2012554562 date "2011".
• 2012554562 date "c2011.".
• 2012554562 dateCopyrighted "c2011.".
• 2012554562 description "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 / Martin Jansen -- 4.1. Introduction -- 4.2. Locally Ergodic Regions on the Energy Landscape of Chemical Systems -- 4.3. Simulated Annealing and Related Stochastic Walker-Based Algorithms -- 4.3.1. 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".
• 2012554562 description "4.4.1.7. Structure Prediction of SrO as Function of Temperature and Pressure -- 4.4.1.8. 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 Approach / Roman Martonak -- 5.1. 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".
• 2012554562 description "6. Global Optimization with the Minima Hopping Method / Stefan Goedecker -- 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 / Mario Valle -- 7.1. Theory -- 7.1.1. Search Space, Population, and Fitness Function -- 7.1.2. Representation -- 7.1.3. Local Optimization and Constrains -- 7.1.4. Initialization of the First Generation -- 7.1.5. Variation Operators -- 7.1.6. Survival of the Fittest and Selection of Parents -- 7.1.7. Halting Criteria -- 7.1.8. Premature Convergence and How to Prevent It: Fingerprint Function -- 7.1.9. Improved Selection Rules and Heredity Operator -- 7.1.10. Extension to Molecular Crystals -- 7.1.11. Adaptation to Clusters -- 7.1.12. Extension to Variable Compositions: Toward Simultaneous Prediction of Stoichiometry and Structure -- 7.2. A Few Illustrations of the Method -- 7.2.1. Elements".
• 2012554562 description "7.2.1.1. Boron: Novel Phase with a Partially Ionic Character -- 7.2.1.2. Sodium: A Metal that Goes Transparent under Pressure -- 7.2.1.3. Superconducting ξ-Oxygen -- 7.2.1.4. Briefly on Some of the (Many) Interesting Carbon Structures -- 7.2.2. Compounds and Minerals -- 7.2.2.1. Insulators by Metal Alloying? -- 7.2.2.2. MgB2: Analogy with Carbon and Loss of Superconductivity under Pressure -- 7.2.2.3. Hydrogen-Rich Hydrides under Pressure, and Their Superconductivity -- 7.2.2.4. High-Pressure Polymorphs of CaCO3 -- 7.3. Conclusions -- 8. Pathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular Dynamics / Salah Eddine Boulfelfel -- 8.1. Introduction -- 8.1.1. Shape of the Nuclei -- 8.2. Transition Path Sampling Molecular Dynamics -- 8.2.1. First Trajectory -- 8.2.2. Trajectory Shooting and Shifting -- 8.3. The Lesson of Sodium Chloride -- 8.3.1. Simulation Strategy".
• 2012554562 description "8.3.2. Topological Models -- 8.3.3. Combining Modeling and Molecular Dynamics Simulations -- 8.3.4. The Mechanism of the B1-B2 Phase Transition -- 8.3.5. Crossing the Line: NaBr -- 8.4. The Formation of Domains -- 8.5. Structure of the B2-B1 Interfaces -- 8.5.1. Domain Formation in RbCI -- 8.5.2. Liquid Interfaces in CaF2 -- 8.6. Domain Fragmentation in CdSe Under Pressure -- 8.6.1. B4-B1-B4 Transformation -- 8.6.2. Defects -- 8.6.3. The Lesson of CdSe -- 8.7. Intermediate Structures During Phase Transitions -- 8.7.1. Intermediates Along the Pressure-Induced Transformation of GaN -- 8.7.2. Polymorphism and Transformations of ZnO: Tetragonal or Hexagonal Intermediate? -- 8.8. Conclusions -- References.".
• 2012554562 description "Includes bibliographical references and index.".
• 2012554562 description "Machine generated contents note: 1. Periodic-Graph Approaches in Crystal Structure Prediction / Davide M. Proserpio -- 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 Parameters -- 1.8. Outlook -- References -- 2. Energy Landscapes and Structure Prediction Using Basin-Hopping / David J. Wales -- 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 / Richard G. Hennig".
• 2012554562 extent "xxi, 251 p. :".
• 2012554562 identifier "3527409394 (hbk. : alk. paper)".
• 2012554562 identifier "9783527409396 (hbk. : alk. paper)".
• 2012554562 issued "2011".
• 2012554562 issued "c2011.".
• 2012554562 language "eng".
• 2012554562 publisher "Weinheim, Germany : Wiley-VCH,".
• 2012554562 subject "548.5 22".
• 2012554562 subject "Crystallization.".
• 2012554562 subject "Crystallography.".
• 2012554562 subject "Crystals Structure Computer simulation.".
• 2012554562 subject "Kristallstrukturanalyse. swd".
• 2012554562 subject "QD905.2 .M64 2011".
• 2012554562 tableOfContents "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 / Martin Jansen -- 4.1. Introduction -- 4.2. Locally Ergodic Regions on the Energy Landscape of Chemical Systems -- 4.3. Simulated Annealing and Related Stochastic Walker-Based Algorithms -- 4.3.1. 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".
• 2012554562 tableOfContents "4.4.1.7. Structure Prediction of SrO as Function of Temperature and Pressure -- 4.4.1.8. 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 Approach / Roman Martonak -- 5.1. 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".
• 2012554562 tableOfContents "6. Global Optimization with the Minima Hopping Method / Stefan Goedecker -- 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 / Mario Valle -- 7.1. Theory -- 7.1.1. Search Space, Population, and Fitness Function -- 7.1.2. Representation -- 7.1.3. Local Optimization and Constrains -- 7.1.4. Initialization of the First Generation -- 7.1.5. Variation Operators -- 7.1.6. Survival of the Fittest and Selection of Parents -- 7.1.7. Halting Criteria -- 7.1.8. Premature Convergence and How to Prevent It: Fingerprint Function -- 7.1.9. Improved Selection Rules and Heredity Operator -- 7.1.10. Extension to Molecular Crystals -- 7.1.11. Adaptation to Clusters -- 7.1.12. Extension to Variable Compositions: Toward Simultaneous Prediction of Stoichiometry and Structure -- 7.2. A Few Illustrations of the Method -- 7.2.1. Elements".
• 2012554562 tableOfContents "7.2.1.1. Boron: Novel Phase with a Partially Ionic Character -- 7.2.1.2. Sodium: A Metal that Goes Transparent under Pressure -- 7.2.1.3. Superconducting ξ-Oxygen -- 7.2.1.4. Briefly on Some of the (Many) Interesting Carbon Structures -- 7.2.2. Compounds and Minerals -- 7.2.2.1. Insulators by Metal Alloying? -- 7.2.2.2. MgB2: Analogy with Carbon and Loss of Superconductivity under Pressure -- 7.2.2.3. Hydrogen-Rich Hydrides under Pressure, and Their Superconductivity -- 7.2.2.4. High-Pressure Polymorphs of CaCO3 -- 7.3. Conclusions -- 8. Pathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular Dynamics / Salah Eddine Boulfelfel -- 8.1. Introduction -- 8.1.1. Shape of the Nuclei -- 8.2. Transition Path Sampling Molecular Dynamics -- 8.2.1. First Trajectory -- 8.2.2. Trajectory Shooting and Shifting -- 8.3. The Lesson of Sodium Chloride -- 8.3.1. Simulation Strategy".
• 2012554562 tableOfContents "8.3.2. Topological Models -- 8.3.3. Combining Modeling and Molecular Dynamics Simulations -- 8.3.4. The Mechanism of the B1-B2 Phase Transition -- 8.3.5. Crossing the Line: NaBr -- 8.4. The Formation of Domains -- 8.5. Structure of the B2-B1 Interfaces -- 8.5.1. Domain Formation in RbCI -- 8.5.2. Liquid Interfaces in CaF2 -- 8.6. Domain Fragmentation in CdSe Under Pressure -- 8.6.1. B4-B1-B4 Transformation -- 8.6.2. Defects -- 8.6.3. The Lesson of CdSe -- 8.7. Intermediate Structures During Phase Transitions -- 8.7.1. Intermediates Along the Pressure-Induced Transformation of GaN -- 8.7.2. Polymorphism and Transformations of ZnO: Tetragonal or Hexagonal Intermediate? -- 8.8. Conclusions -- References.".
• 2012554562 tableOfContents "Machine generated contents note: 1. Periodic-Graph Approaches in Crystal Structure Prediction / Davide M. Proserpio -- 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 Parameters -- 1.8. Outlook -- References -- 2. Energy Landscapes and Structure Prediction Using Basin-Hopping / David J. Wales -- 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 / Richard G. Hennig".
• 2012554562 title "Modern methods of crystal structure prediction / edited by Artem R. Oganov.".
• 2012554562 type "text".