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Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young
| Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young |
| Autore | Young David C. <1964-> |
| Pubbl/distr/stampa | New York, : Wiley, c2001 |
| Descrizione fisica | 1 online resource (408 p.) |
| Disciplina |
542.85
542/.85 |
| Soggetto topico |
Chemistry - Computer simulation
Chemistry - Data processing Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-54168-7
9786610541683 0-470-88008-2 0-471-45843-0 0-471-22065-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields 6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule 9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules 12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography 14. The Importance of Symmetry |
| Record Nr. | UNINA-9910143194903321 |
Young David C. <1964->
|
||
| New York, : Wiley, c2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young
| Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young |
| Autore | Young David C. <1964-> |
| Pubbl/distr/stampa | New York, : Wiley, c2001 |
| Descrizione fisica | 1 online resource (408 p.) |
| Disciplina |
542.85
542/.85 |
| Soggetto topico |
Chemistry - Computer simulation
Chemistry - Data processing Chemistry - Mathematics |
| ISBN |
1-280-54168-7
9786610541683 0-470-88008-2 0-471-45843-0 0-471-22065-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields 6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule 9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules 12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography 14. The Importance of Symmetry |
| Record Nr. | UNINA-9910830176203321 |
|
Young David C. <1964->
|
||
| New York, : Wiley, c2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry : a practical guide for applying techniques to real-world problems / / David C. Young
| Computational chemistry : a practical guide for applying techniques to real-world problems / / David C. Young |
| Autore | Young David C. <1964-> |
| Pubbl/distr/stampa | New York, : Wiley, c2001 |
| Descrizione fisica | 1 online resource (408 p.) |
| Disciplina | 542/.85 |
| Soggetto topico |
Chemistry - Computer simulation
Chemistry - Data processing Chemistry - Mathematics |
| ISBN |
1-280-54168-7
9786610541683 0-470-88008-2 0-471-45843-0 0-471-22065-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields 6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule 9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules 12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography 14. The Importance of Symmetry |
| Record Nr. | UNINA-9910876767803321 |
|
Young David C. <1964->
|
||
| New York, : Wiley, c2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry : a practical guide for applying techniques to real world problems / David C. Young
| Computational chemistry : a practical guide for applying techniques to real world problems / David C. Young |
| Autore | Young, David C. |
| Pubbl/distr/stampa | New York : Wiley, c2001 |
| Descrizione fisica | xxiv, 381 p. : ill. ; 25 cm |
| Disciplina | 542/.85 |
| Soggetto topico |
Chemistry - Mathematics
Chemistry - Data processing Chemistry - Computer simulation |
| ISBN | 9780471333685 |
| Classificazione | LC QD39.3.M3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991003805519707536 |
|
Young, David C.
|
||
| New York : Wiley, c2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Computational science & discovery
| Computational science & discovery |
| Pubbl/distr/stampa | [Bristol, U.K.], : IOP Publishing, 2008-2015 |
| Descrizione fisica | 1 online resource (8 volumes) |
| Soggetto topico |
Physics - Computer simulation
Chemistry - Computer simulation |
| Soggetto genere / forma | Periodicals. |
| Soggetto non controllato | Physics - General |
| ISSN | 1749-4699 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Computational science and discovery
CSD |
| Record Nr. | UNINA-9910144896303321 |
| [Bristol, U.K.], : IOP Publishing, 2008-2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational science & discovery
| Computational science & discovery |
| Pubbl/distr/stampa | [Bristol, U.K.], : IOP Publishing, 2008-2015 |
| Descrizione fisica | 1 online resource (8 volumes) |
| Soggetto topico |
Physics - Computer simulation
Chemistry - Computer simulation |
| Soggetto genere / forma | Periodicals. |
| Soggetto non controllato | Physics - General |
| ISSN | 1749-4699 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Computational science and discovery
CSD |
| Record Nr. | UNISA-996218159403316 |
| [Bristol, U.K.], : IOP Publishing, 2008-2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Journal of Computer Chemistry, Japan
| Journal of Computer Chemistry, Japan |
| Pubbl/distr/stampa | Tōkyō, : Nihon Konpyūta Kagakukai, 2002- |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Computer simulation |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1347-3824 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | jpn |
| Altri titoli varianti |
JCCJ
J. comput. chem. Jpn |
| Record Nr. | UNISA-996203420103316 |
| Tōkyō, : Nihon Konpyūta Kagakukai, 2002- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Journal of Computer Chemistry, Japan
| Journal of Computer Chemistry, Japan |
| Pubbl/distr/stampa | Tōkyō, : Nihon Konpyūta Kagakukai, 2002- |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Computer simulation |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1347-3824 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | jpn |
| Altri titoli varianti |
JCCJ
J. comput. chem. Jpn |
| Record Nr. | UNINA-9910304544403321 |
| Tōkyō, : Nihon Konpyūta Kagakukai, 2002- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Journal of computer-aided chemistry
| Journal of computer-aided chemistry |
| Pubbl/distr/stampa | Tōkyō, : Nihon Kagakkai Jōhō Kagaku Bukai |
| Descrizione fisica | 1 online resource |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Computer simulation |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1345-8647 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-996203421203316 |
| Tōkyō, : Nihon Kagakkai Jōhō Kagaku Bukai | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Journal of computer-aided chemistry
| Journal of computer-aided chemistry |
| Pubbl/distr/stampa | Tōkyō, : Nihon Kagakkai Jōhō Kagaku Bukai |
| Descrizione fisica | 1 online resource |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Computer simulation |
| Soggetto genere / forma | Periodicals. |
| ISSN | 1345-8647 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910304544503321 |
| Tōkyō, : Nihon Kagakkai Jōhō Kagaku Bukai | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
