Reviews in computational chemistry . Volume 21 / / edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari ; editor emeritus Donald B. Boyd

• Record Nr.: UNINA9910823942203321
• Pubbl/distr/stampa: Hoboken, NJ, : Wiley-VCH, c2005
• ISBN: 9786610275427; 9781280275425; 1280275421; 9780470247105; 047024710X; 9780471720898; 0471720895; 9780471720881; 0471720887
• Edizione: [1st ed.]
• Descrizione fisica: 1 online resource (475 p.)
• Collana: Reviews in Computational Chemistry ; ; v.21
• Altri autori (Persone): LipkowitzKenny B
• Disciplina: 542.85; 542/.8
• Soggetti: Chemistry - Data processing; Chemistry - Mathematics
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and indexes.
• Nota di contenuto: Reviews in Computational Chemistry Volume 21; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Ab Initio Quantum Simulation in Solid State Chemistry; Introduction; Translation Invariance Properties in a Crystal; The Direct Lattice; The Reciprocal Lattice; Bloch Theorem and Periodic Boundary Conditions; One-Electron Electrostatic Hamiltonian; Discussion of Band Structure Through a Few Simple Examples; A Monoatomic Linear Chain; A Two-Dimensional Periodic Example: Graphite; Three-Dimensional Periodic Examples; From the Band Structure to the Total Energy; Use of Symmetry in Reciprocal SpaceTotal Energy, Energy Differences, and Derivatives; Cohesive Energy; Polymorphism; Magnetic Phases; ; Positional Isomorphous Phases; Energy Derivatives; Modeling Surfaces and Interfaces; The Slab Model; Specifying the Surface Plane-Miller Indices; Choosing the Surface Termination; Surface Formation Energy and Stability; Surface Relaxation and Reconstruction; Vicinal Surfaces-Modeling Steps and Kinks; Adsorption on Surfaces; Interfaces; Modeling Defective Systems; Defects in Solids; How to Model a Defect; The Supercell Approach; Defect Formation Energy; Examples; AcknowledgmentsAppendix 1: Available Periodic Programs; Appendix 2: Performance of the Periodic Program Crystal; Appendix 3: Acronyms; References; 2. Molecular Quantum Similarity: Theory and Applications; Introduction; Basic Elements of Molecular Similarity; The Electron Density as Molecular Descriptor; Molecular Quantum Similarity; Extension to Other Operators; Stochastic Manipulations and Graphical Representations of the Similarity Matrix; Electron Densities for Molecular Quantum Similarity; The Alignment Issue in Molecular Quantum Similarity; Statement of the Problem; Quantum Similarity Maximization-MaxiSim and QSSAStructural Alignment; Comparison of Alignment Techniques; Quantum Similarity Indices; Quantum Atoms-in-Molecules Similarity; The Hirshfeld Approach; AIM-Based Methods; Atom-Centered Basis Function Approach; Physical Connotations of (Self) Similarity Measures; Chirality and the Holographic Electron Density Theorem; Mathematical Aspects of Quantum Similarity; The Cramer Steroid Set-A Worked Out Example of MQS; Conclusions; Acknowledgments; References; 3. Enumerating Molecules; Enumerating Molecules: Why; Enumerating Molecules: How; From Graph Theory to ChemistryCounting Structures: How Many Isomers Has Decane?; Enumerating Structures: Are There any Isomers of Decane Having Seven Methyl Groups?; Enumerating Labeled and Unlabeled Graphs; Enumerating Molecules; Sampling Structures: What is the Decane Isomer With the Highest Boiling Point?; Sampling Labeled and Unlabeled Graphs; Sampling Molecules; Enumerating Molecules: What are the Uses?; Chemical Information; Structure Elucidation; Combinatorial Library Design; Molecular Design with Inverse-QSAR; Conclusion and Future Directions; Acknowledgments; References; 4. Variable Selection-Spoilt for Choice?
• Sommario/riassunto: REVIEWS IN COMPUTATIONAL CHEMISTRYKenny B. Lipkowitz, Raima Larter, and Thomas R. CundariThis volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS.FROM REVIEWS OF THE SERIES""Reviews in Computational Chemis