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Molecular Modeling of Inorganic Compounds [[electronic resource]]
| Molecular Modeling of Inorganic Compounds [[electronic resource]] |
| Autore | Comba Peter |
| Edizione | [3rd ed.] |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2009 |
| Descrizione fisica | 1 online resource (346 p.) |
| Disciplina | 541.22015118 |
| Altri autori (Persone) |
HambleyTrevor W
MartinBodo |
| Soggetto topico |
Chemical models
Inorganic compounds --Mathematical models Inorganic compounds - Mathematical models Chemistry Physical & Theoretical Chemistry Physical Sciences & Mathematics |
| ISBN |
1-282-68809-X
9786612688096 3-527-62812-6 3-527-62813-4 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| 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 |
| Record Nr. | UNINA-9910139751803321 |
Comba Peter
|
||
| Hoboken, : Wiley, 2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular Modeling of Inorganic Compounds [[electronic resource]]
| Molecular Modeling of Inorganic Compounds [[electronic resource]] |
| Autore | Comba Peter |
| Edizione | [3rd ed.] |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2009 |
| Descrizione fisica | 1 online resource (346 p.) |
| Disciplina | 541.22015118 |
| Altri autori (Persone) |
HambleyTrevor W
MartinBodo |
| Soggetto topico |
Chemical models
Inorganic compounds --Mathematical models Inorganic compounds - Mathematical models Chemistry Physical & Theoretical Chemistry Physical Sciences & Mathematics |
| ISBN |
1-282-68809-X
9786612688096 3-527-62812-6 3-527-62813-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| 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 |
| Record Nr. | UNINA-9910830921903321 |
|
Comba Peter
|
||
| Hoboken, : Wiley, 2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular modeling of inorganic compounds / / Peter Comba, Trevor W. Hambley
| Molecular modeling of inorganic compounds / / Peter Comba, Trevor W. Hambley |
| Autore | Comba Peter |
| Edizione | [2nd, completely rev. and enl. ed.] |
| Pubbl/distr/stampa | Weinheim ; ; New York, : Wiley-VCH, c2001 |
| Descrizione fisica | 1 online resource (346 p.) |
| Disciplina | 541.22015118 |
| Altri autori (Persone) | HambleyTrevor W |
| Soggetto topico |
Inorganic compounds - Mathematical models
Chemical models |
| ISBN |
1-282-68809-X
9786612688096 3-527-62812-6 3-527-62813-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| 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 |
| Record Nr. | UNINA-9910877646403321 |
|
Comba Peter
|
||
| Weinheim ; ; New York, : Wiley-VCH, c2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||