Molecular Modeling of Inorganic Compounds [[electronic resource]]

• Record Nr.: UNINA9910139751803321
• Autore: Comba Peter
• Pubbl/distr/stampa: Hoboken, : Wiley, 2009
• ISBN: 1-282-68809-X; 9786612688096; 3-527-62812-6; 3-527-62813-4
• Edizione: [3rd ed.]
• Descrizione fisica: 1 online resource (346 p.)
• Altri autori (Persone): HambleyTrevor W; MartinBodo
• Disciplina: 541.22015118
• Soggetti: Chemical models; Inorganic compounds --Mathematical models; Inorganic compounds - Mathematical models; Chemistry; Physical & Theoretical Chemistry; Physical Sciences & Mathematics
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di contenuto: Molecular Modeling of Inorganic Compounds; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; Part I: Theory; 1 Introduction; 1.1 Molecular Modeling; 1.2 Historical Background; 2 Molecular Modeling Methods in Brief; 2.1 Molecular Mechanics; 2.2 Quantum Mechanics; 2.2.1 Hartree-Fock Calculations; 2.2.2 Semi-Empirical Approaches; 2.2.3 Density Functional Theory; 2.2.4 Methods and Basis Sets; 2.3 Other Methods; 2.3.1 Conformational Searching; 2.3.1.1 Stochastic Methods; 2.3.1.2 Molecular Dynamics; 2.3.2 Database Searching; 2.3.3 Cluster Analysis; 2.3.4 Free Energy Perturbation2.3.5 QSAR; 3 Parameterization, Approximations and Limitations of Molecular Mechanics; 3.1 Concepts; 3.2 Potential Energy Functions; 3.2.1 Bond Length Deformation; 3.2.2 Valence Angle Deformation; 3.2.3 Torsion Angle Deformation; 3.2.4 Cross-Terms; 3.2.5 van der Waals Interactions; 3.2.6 Electrostatic ; Interactions; 3.2.7 Hydrogen Bonding Interactions; 3.2.8 Out-of-Plane Deformation; 3.3 Force-Field Parameters; 3.3.1 Bond Length Deformation; 3.3.2 Valence Angle Deformation; 3.3.3 Torsion Angle Deformation; 3.3.4 Out-of-Plane Deformation; 3.3.5 Non-Bonded Interactions3.3.6 Electrostatic Interactions; 3.3.7 Hydrogen-Bonding Interactions; 3.4 Spectroscopic Force Fields; 3.5 Model and Reality; 3.6 Electronic Effects; 3.7 The Environment; 3.8 Entropy Effects; 3.9 Summary; 4 Computation; 4.1 Input and Output; 4.2 Energy Minimization; 4.2.1 The Simplex Method; 4.2.2 Gradient Methods; 4.2.3 Conjugate-Gradient Methods; 4.2.4 The Newton-Raphson Method; 4.2.5 Least-Squares Methods; 4.3 Constraints and Restraints; 5 The Multiple Minima Problem; 5.1 Deterministic Methods; 5.2 Stochastic Methods; 5.3 Molecular Dynamics; 5.4 Practical Considerations5.5 Making Use of Experimental Data; 6 Conclusions; Part II: Applications; 7 Structural Aspects; 7.1 Accuracy of Structure Prediction; 7.2 Molecular Visualization; 7.3 Isomer Analysis; 7.4 Analysis of Structural Trends; 7.5 Prediction of Complex Polymerization; 7.6 Unraveling Crystallographic Disorder; 7.7 Enhanced Structure Determination; 7.8 Comparison with Solution Properties; 8 Stereoselectivities; 8.1 Conformational Analysis; 8.2 Enantioselectivities; 8.2.1 Racemate Separation; 8.2.2 Stereoselective Synthesis; 8.2.3 Prediction of Enantioinduction; 8.3 Structure Evaluation8.4 Mechanistic Information; 9 Metal Ion Selectivity; 9.1 Chelate Ring Size; 9.2 Macrocycle Hole Size; 9.3 Preorganization; 9.4 Quantitative Correlations Between Strain and Stability Differences; 9.5 Conclusions; 10 Spectroscopy; 10.1 Vibrational Spectroscopy; 10.2 Electronic Spectroscopy; 10.3 EPR Spectroscopy; 10.4 NMR Spectroscopy; 10.5 QM-Based Methods; 11 Electron Transfer; 11.1 Redox Potentials; 11.2 Electron-Transfer Rates; 12 Electronic Effects; 12.1 d-Orbital Directionality; 12.2 The trans Influence; 12.3 Jahn-Teller Distortions; 13 Bioinorganic Chemistry; 13.1 Complexes of Amino Acids and Peptides
• Sommario/riassunto: After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.

Tierra y libertad [[electronic resource] ] : land, liberty, and Latino housing / / Steven W. Bender

• Record Nr.: UNINA9910791457303321
• Autore: Bender Steven
• Pubbl/distr/stampa: New York, : New York University Press, c2010
• ISBN: 0-8147-3913-X; 0-8147-8722-3
• Descrizione fisica: 1 online resource (254 p.)
• Collana: Citizenship and migration in the americas
• Disciplina: 363.5/9868073
• Soggetti: Hispanic Americans - Housing; American Dream; Immigrants - United States
• 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 index.
• Nota di contenuto: Frontmatter -- Contents -- Acknowledgments -- Introduction -- 1. Loss and Lettuce The César Chávez Legacy -- 2. Southwest Ranchos -- 3. Fields of Dreams -- 4. Loss in the Tortilla Flats -- 5. Lenders and Loss -- 6. Exclusion of Undocumented Immigrants -- 7. Exclusion by Public Law -- 8. Exclusion by Private Law -- 9. Born in East L.A. -- 10. Little Havana -- 11. Spanish Harlem -- 12. Tierra y Libertad -- 13. Policy Considerations in Formulating Housing Reform -- 14. Lowering the Cost of Housing and Credit -- 15. Equity for Latino/as and the Poor -- Conclusion -- Notes -- Index -- About the Author
• Sommario/riassunto: One of the quintessential goals of the American Dream is to own land and a home, a place to raise one’s family and prove one’s prosperity. Particularly for immigrant families, home ownership is a way to assimilate into American culture and community. However, Latinos, who make up the country’s largest minority population, have largely been unable to gain this level of inclusion. Instead, they are forced to cling to the fringes of property rights and ownership through overcrowded rentals, transitory living arrangements, and, at best, home acquisitions through subprime lenders.In Tierra y Libertad, Steven W. Bender traces the history of Latinos’ struggle for adequate housing opportunities, from the nineteenth century to today’s anti-immigrant ; policies and national mortgage crisis. Spanning southwest to northeast, rural to urban, Bender analyzes the legal hurdles that prevent better housing opportunities and offers ways to approach sweeping legal reform. Tierra y Libertad combines historical, cultural, legal, and personal perspectives to document the Latino community’s ongoing struggle to make America home.