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Molecular aggregation [[electronic resource] ] : structure analysis and molecular simulation of crystals and liquids / / Angelo Gavezzotti
| Molecular aggregation [[electronic resource] ] : structure analysis and molecular simulation of crystals and liquids / / Angelo Gavezzotti |
| Autore | Gavezzotti Angelo |
| Pubbl/distr/stampa | Oxford ; ; New York, : Oxford University Press, 2007 |
| Descrizione fisica | 1 online resource (442 p.) |
| Disciplina | 548 |
| Collana | IUCr Monographs on crystallography |
| Soggetto topico |
Crystallography
Intermolecular forces - Computer simulation Molecular dynamics - Computer simulation Quantum chemistry - Computer simulation Crystals Liquids |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-19-967365-9
0-19-152477-8 1-280-75410-9 1-4294-9265-1 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; PART I: FUNDAMENTALS; 1 The molecule: structure, size and shape; 1.1 Atoms and bonds; 1.2 Classification concepts in many particle systems; 1.3 Must a molecule have a size?; 1.4 Must a molecule have a shape?; 1.5 Historical portraits: a chemistry course in the early 1960's; 2 Molecular vibrations and molecular force fields; 2.1 Vibrational modes and force constants; 2.2 Molecular mechanics; 2.3 Evolution of molecular force fields; 2.4 Appendix: an example of coordinate transformation; 2.5 Historical portraits: Got a force constant?; 3 Quantum chemistry
3.1 Some fundamentals of quantum mechanics 3.2 The hydrogen atom and atomic orbitals; 3.3 Spin; 3.4 Many-electron systems; 3.5 Molecular orbitals: The Fock and Roothaan equations; 3.6 Approximate quantum chemical methods: NDO and EHT; 3.7 Evolution of quantum chemical calculations: Beyond Hartree-Fock; 3.8 Dimerization energies and basis set superposition error; 3.9 Historical portraits: early experiences in quantum chemistry; 4 The physical nature and the computer simulation of the intermolecular potential; 4.1 Experimental facts and conceptual framework 4.2 The representation of the molecular charge distribution and of the electric potential 4.3 Coulombic potential energy; 4.4 Polarization (electrostatic induction) energy; 4.5 Dispersion energy; 4.6 Pauli (exchange) repulsion energy; 4.7 Total energies versus partitioned energies; 4.8 Intermolecular hydrogen bonding; 4.9 Simulation methods; 4.10 Ad hoc or transferable? Force field fitting from ab initio calculations; 5 Crystal symmetry and X-ray diffraction; 5.1 A structural view of crystal symmetry: bottom-up crystallography; 5.2 Space group symmetry and its mathematical representation 5.3 von Laue's idea, 1912 5.4 The structure factor; 5.5 Miller indices and Bragg's law; 5.6 The electron density in a crystal; 5.7 The atomic prejudice; 5.8 Structure and X-ray diffraction: Some examples; 5.9 Historical portraits: Training of a crystallographer in the 1960's; 6 Periodic systems: Crystal orbitals and lattice dynamics; 6.1 The mathematical description of crystal periodicity; 6.2 The electronic structure of solids; 6.3 Lattice dynamics and lattice vibrations; 7 Molecular structure and macroscopic properties: Calorimetry and thermodynamics; 7.1 Molecules and macroscopic bodies 7.2 Energy 7.3 Heat capacity; 7.4 Entropy; 7.5 Free energy and chemical equilibrium; 7.6 Thermodynamic measurements; 7.7 Derivatives; 8 Correlation studies in organic solids; 8.1 The Cambridge Structural Database (CSD) of organic crystals; 8.2 Structure correlation; 8.3 Retrieval of molecular and crystal structures from the CSD; 8.4 The SubHeat database; 8.5 The geometrical categorization of intermolecular bonding; 8.6 Space analysis of molecular packing modes; 8.7 The calculation of intermolecular energies in crystals; 8.8 General-purpose force fields for organic crystals 8.9 Accuracy and reproducibility |
| Record Nr. | UNINA-9910465139503321 |
Gavezzotti Angelo
|
||
| Oxford ; ; New York, : Oxford University Press, 2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular aggregation [[electronic resource] ] : structure analysis and molecular simulation of crystals and liquids / / Angelo Gavezzotti
| Molecular aggregation [[electronic resource] ] : structure analysis and molecular simulation of crystals and liquids / / Angelo Gavezzotti |
| Autore | Gavezzotti Angelo |
| Pubbl/distr/stampa | Oxford ; ; New York, : Oxford University Press, 2007 |
| Descrizione fisica | 1 online resource (442 p.) |
| Disciplina | 548 |
| Collana | IUCr Monographs on crystallography |
| Soggetto topico |
Crystallography
Intermolecular forces - Computer simulation Molecular dynamics - Computer simulation Quantum chemistry - Computer simulation Crystals Liquids |
| ISBN |
0-19-967365-9
0-19-152477-8 1-280-75410-9 1-4294-9265-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; PART I: FUNDAMENTALS; 1 The molecule: structure, size and shape; 1.1 Atoms and bonds; 1.2 Classification concepts in many particle systems; 1.3 Must a molecule have a size?; 1.4 Must a molecule have a shape?; 1.5 Historical portraits: a chemistry course in the early 1960's; 2 Molecular vibrations and molecular force fields; 2.1 Vibrational modes and force constants; 2.2 Molecular mechanics; 2.3 Evolution of molecular force fields; 2.4 Appendix: an example of coordinate transformation; 2.5 Historical portraits: Got a force constant?; 3 Quantum chemistry
3.1 Some fundamentals of quantum mechanics 3.2 The hydrogen atom and atomic orbitals; 3.3 Spin; 3.4 Many-electron systems; 3.5 Molecular orbitals: The Fock and Roothaan equations; 3.6 Approximate quantum chemical methods: NDO and EHT; 3.7 Evolution of quantum chemical calculations: Beyond Hartree-Fock; 3.8 Dimerization energies and basis set superposition error; 3.9 Historical portraits: early experiences in quantum chemistry; 4 The physical nature and the computer simulation of the intermolecular potential; 4.1 Experimental facts and conceptual framework 4.2 The representation of the molecular charge distribution and of the electric potential 4.3 Coulombic potential energy; 4.4 Polarization (electrostatic induction) energy; 4.5 Dispersion energy; 4.6 Pauli (exchange) repulsion energy; 4.7 Total energies versus partitioned energies; 4.8 Intermolecular hydrogen bonding; 4.9 Simulation methods; 4.10 Ad hoc or transferable? Force field fitting from ab initio calculations; 5 Crystal symmetry and X-ray diffraction; 5.1 A structural view of crystal symmetry: bottom-up crystallography; 5.2 Space group symmetry and its mathematical representation 5.3 von Laue's idea, 1912 5.4 The structure factor; 5.5 Miller indices and Bragg's law; 5.6 The electron density in a crystal; 5.7 The atomic prejudice; 5.8 Structure and X-ray diffraction: Some examples; 5.9 Historical portraits: Training of a crystallographer in the 1960's; 6 Periodic systems: Crystal orbitals and lattice dynamics; 6.1 The mathematical description of crystal periodicity; 6.2 The electronic structure of solids; 6.3 Lattice dynamics and lattice vibrations; 7 Molecular structure and macroscopic properties: Calorimetry and thermodynamics; 7.1 Molecules and macroscopic bodies 7.2 Energy 7.3 Heat capacity; 7.4 Entropy; 7.5 Free energy and chemical equilibrium; 7.6 Thermodynamic measurements; 7.7 Derivatives; 8 Correlation studies in organic solids; 8.1 The Cambridge Structural Database (CSD) of organic crystals; 8.2 Structure correlation; 8.3 Retrieval of molecular and crystal structures from the CSD; 8.4 The SubHeat database; 8.5 The geometrical categorization of intermolecular bonding; 8.6 Space analysis of molecular packing modes; 8.7 The calculation of intermolecular energies in crystals; 8.8 General-purpose force fields for organic crystals 8.9 Accuracy and reproducibility |
| Record Nr. | UNINA-9910792246503321 |
|
Gavezzotti Angelo
|
||
| Oxford ; ; New York, : Oxford University Press, 2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Understanding molecular simulation : from algorithms to applications / / Daan Frenkel, Berend Smit
| Understanding molecular simulation : from algorithms to applications / / Daan Frenkel, Berend Smit |
| Autore | Frenkel Daan <1948-> |
| Edizione | [2nd ed.] |
| Pubbl/distr/stampa | San Diego, : Academic Press, c2002 |
| Descrizione fisica | 1 online resource (661 p.) |
| Disciplina | 539/.6/0113 |
| Altri autori (Persone) | SmitBerend <1962-> |
| Collana | Computational science series |
| Soggetto topico |
Intermolecular forces - Computer simulation
Molecules - Mathematical models |
| ISBN |
1-281-01974-7
9786611019747 0-08-051998-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front Cover; Understanding Molecular Simulation: From Algorithms to Applications; Copyright Page; Contents; Preface to the Second Edition; Preface; List of Symbols; Chapter 1. Introduction; Part I: Basics; Chapter 2. Statistical Mechanics; 2.1 Entropy and Temperature; 2.2 Classical Statistical Mechanics; 2.3 Questions and Exercises; Chapter 3. Monte Carlo Simulations; 3.1 The Monte Carlo Method; 3.2 A Basic Monte Carlo Algorithm; 3.3 Trial Moves; 3.4 Applications; 3.5 Questions and Exercises; Chapter 4. Molecular Dynamics Simulations; 4.1 Molecular Dynamics: The Idea
4.2 Molecular Dynamics: A Program4.3 Equations of Motion; 4.4 Computer Experiments; 4.5 Some Applications; 4.6 Questions and Exercises; Part II: Ensembles; Chapter 5. Monte Carlo Simulations in Various Ensembles; 5.1 General Approach; 5.2 Canonical Ensemble; 5.3 Microcanonical Monte Carlo; 5.4 Isobaric-Isothermal Ensemble; 5.5 Isotension-Isothermal Ensemble; 5.6 Grand-Canonical Ensemble; 5.7 Questions and Exercises; Chapter 6. Molecular Dynamics in Various Ensembles; 6.1 Molecular Dynamics at Constant Temperature; 6.2 Molecular Dynamics at Constant Pressure; 6.3 Questions and Exercises Part III: Free Energies and Phase EquilibriaChapter 7. Free Energy Calculations; 7.1 Thermodynamic Integration; 7.2 Chemical Potentials; 7.3 Other Free Energy Methods; 7.4 Umbrella Sampling; 7.5 Questions and Exercises; Chapter 8. The Gibbs Ensemble; 8.1 The Gibbs Ensemble Technique; 8.2 The Partition Function; 8.3 Monte Carlo Simulations; 8.4 Applications; 8.5 Questions and Exercises; Chapter 9. Other Methods to Study Coexistence; 9.1 Semigrand Ensemble; 9.2 Tracing Coexistence Curves; Chapter 10. Free Energies of Solids; 10.1 Thermodynamic Integration; 10.2 Free Energies of Solids 10.3 Free Energies of Molecular Solids10.4 Vacancies and Interstitials; Chapter 11. Free Energy of Chain Molecules; 11.1 Chemical Potential as Reversible Work; 11.2 Rosenbluth Sampling; Part IV: Advanced Techniques; Chapter 12. Long-Range Interactions; 12.1 Ewald Sums; 12.2 Fast Multipole Method; 12.3 Particle Mesh Approaches; 12.4 Ewald Summation in a Slab Geometry; Chapter 13. Biased Monte Carlo Schemes; 13.1 Biased Sampling Techniques; 13.2 Chain Molecules; 13.3 Generation of Trial Orientations; 13.4 Fixed Endpoints; 13.5 Beyond Polymers; 13.6 Other Ensembles; 13.7 Recoil Growth 13.8 Questions and ExercisesChapter 14. Accelerating Monte Carlo Sampling; 14.1 Parallel Tempering; 14.2 Hybrid Monte Carlo; 14.3 Cluster Moves; Chapter 15. Tackling Time-Scale Problems; 15.1 Constraints; 15.2 On-the-Fly Optimization: Car-Parrinello Approach; 15.3 Multiple Time Steps; Chapter 16. Rare Events; 16.1 Theoretical Background; 16.2 Bennett-Chandler Approach; 16.3 Diffusive Barrier Crossing; 16.4 Transition Path Ensemble; 16.5 Searching for the Saddle Point; Chapter 17. Dissipative Particle Dynamics; 17.1 Description of the Technique; 17.2 Other Coarse-Grained Techniques Part V: Appendices |
| Record Nr. | UNINA-9910458817003321 |
|
Frenkel Daan <1948->
|
||
| San Diego, : Academic Press, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Understanding molecular simulation : from algorithms to applications / Daan Frenkel, Berend Smit
| Understanding molecular simulation : from algorithms to applications / Daan Frenkel, Berend Smit |
| Autore | Frenkel, Daan, 1948- |
| Edizione | [2nd ed.] |
| Pubbl/distr/stampa | San Diego : Academic Press, c2002 |
| Descrizione fisica | xxii, 638 p. : ill. ; 24 cm |
| Disciplina | 539/.6/0113 |
| Altri autori (Persone) | Smit, Berend, 1962-author |
| Collana |
Computational science (San Diego, Calif.)
Computational science series ; 1 |
| Soggetto topico |
Intermolecular forces - Computer simulation
Molecules - Mathematical models |
| ISBN | 0122673514 (alk. paper) |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991004028339707536 |
|
Frenkel, Daan, 1948-
|
||
| San Diego : Academic Press, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
