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The art of molecular dynamics simulation / / D.C. Rapaport [[electronic resource]]
| The art of molecular dynamics simulation / / D.C. Rapaport [[electronic resource]] |
| Autore | Rapaport D. C. |
| Edizione | [Second edition.] |
| Pubbl/distr/stampa | Cambridge : , : Cambridge University Press, , 2004 |
| Descrizione fisica | 1 online resource (xiii, 549 pages) : digital, PDF file(s) |
| Disciplina | 539/.6 |
| Soggetto topico |
Condensed matter - Computer simulation
Molecular dynamics - Computer simulation |
| ISBN |
1-107-14671-2
1-139-63703-7 0-511-64818-9 0-511-19374-2 0-511-56632-8 0-511-81658-8 0-511-19448-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Half-title; Title; Copyright; Contents; Preface to the first edition; Preface to the second edition; About the software; 1 Introduction; 2 Basic molecular dynamics; 3 Simulating simple systems; 4 Equilibrium properties of simple fluids; 5 Dynamical properties of simple fluids; 6 Alternative ensembles; 7 Nonequilibrium dynamics; 8 Rigid molecules; 9 Flexible molecules; 10 Geometrically constrained molecules; 11 Internal coordinates; 12 Many-body interactions; 13 Long-range interactions; 14 Step potentials; 15 Time-dependent phenomena; 16 Granular dynamics
17 Algorithms for supercomputers18 More about software; 19 The future; Appendix; References; Function index; Index; Colophon |
| Record Nr. | UNINA-9910457171203321 |
Rapaport D. C.
|
||
| Cambridge : , : Cambridge University Press, , 2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The art of molecular dynamics simulation / / D.C. Rapaport [[electronic resource]]
| The art of molecular dynamics simulation / / D.C. Rapaport [[electronic resource]] |
| Autore | Rapaport D. C. |
| Edizione | [Second edition.] |
| Pubbl/distr/stampa | Cambridge : , : Cambridge University Press, , 2004 |
| Descrizione fisica | 1 online resource (xiii, 549 pages) : digital, PDF file(s) |
| Disciplina | 539/.6 |
| Soggetto topico |
Condensed matter - Computer simulation
Molecular dynamics - Computer simulation |
| ISBN |
1-107-14671-2
1-139-63703-7 0-511-64818-9 0-511-19374-2 0-511-56632-8 0-511-81658-8 0-511-19448-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Half-title; Title; Copyright; Contents; Preface to the first edition; Preface to the second edition; About the software; 1 Introduction; 2 Basic molecular dynamics; 3 Simulating simple systems; 4 Equilibrium properties of simple fluids; 5 Dynamical properties of simple fluids; 6 Alternative ensembles; 7 Nonequilibrium dynamics; 8 Rigid molecules; 9 Flexible molecules; 10 Geometrically constrained molecules; 11 Internal coordinates; 12 Many-body interactions; 13 Long-range interactions; 14 Step potentials; 15 Time-dependent phenomena; 16 Granular dynamics
17 Algorithms for supercomputers18 More about software; 19 The future; Appendix; References; Function index; Index; Colophon |
| Record Nr. | UNINA-9910784444603321 |
|
Rapaport D. C.
|
||
| Cambridge : , : Cambridge University Press, , 2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The art of molecular dynamics simulation / / D.C. Rapaport [[electronic resource]]
| The art of molecular dynamics simulation / / D.C. Rapaport [[electronic resource]] |
| Autore | Rapaport D. C. |
| Edizione | [Second edition.] |
| Pubbl/distr/stampa | Cambridge : , : Cambridge University Press, , 2004 |
| Descrizione fisica | 1 online resource (xiii, 549 pages) : digital, PDF file(s) |
| Disciplina | 539/.6 |
| Soggetto topico |
Condensed matter - Computer simulation
Molecular dynamics - Computer simulation |
| ISBN |
1-107-14671-2
1-139-63703-7 0-511-64818-9 0-511-19374-2 0-511-56632-8 0-511-81658-8 0-511-19448-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Half-title; Title; Copyright; Contents; Preface to the first edition; Preface to the second edition; About the software; 1 Introduction; 2 Basic molecular dynamics; 3 Simulating simple systems; 4 Equilibrium properties of simple fluids; 5 Dynamical properties of simple fluids; 6 Alternative ensembles; 7 Nonequilibrium dynamics; 8 Rigid molecules; 9 Flexible molecules; 10 Geometrically constrained molecules; 11 Internal coordinates; 12 Many-body interactions; 13 Long-range interactions; 14 Step potentials; 15 Time-dependent phenomena; 16 Granular dynamics
17 Algorithms for supercomputers18 More about software; 19 The future; Appendix; References; Function index; Index; Colophon |
| Record Nr. | UNINA-9910828065703321 |
|
Rapaport D. C.
|
||
| Cambridge : , : Cambridge University Press, , 2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atomistic Computer Simulations [[electronic resource] ] : A Practical Guide
| Atomistic Computer Simulations [[electronic resource] ] : A Practical Guide |
| Autore | Brazdova Veronika |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2013 |
| Descrizione fisica | 1 online resource (363 p.) |
| Disciplina | 539.70113 |
| Altri autori (Persone) | BowlerDavid R |
| Soggetto topico |
Atoms
Molecular dynamics -- Computer simulation Molecules Atoms - Computer simulation Molecular dynamics - Computer simulation Physics Human Anatomy & Physiology Health & Biological Sciences Physical Sciences & Mathematics Atomic Physics Animal Biochemistry |
| ISBN |
3-527-67183-8
3-527-67181-1 1-299-44871-2 3-527-67184-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Atomistic Computer Simulations; Contents; Preface; References; Color Plates; Part One The World at the Atomic Scale; 1 Atoms, Molecules and Crystals; 1.1 Length- and Timescales; 1.2 Electrons in an Atom; 1.3 Local Environment of an Atom; 1.3.1 Electrons; 1.3.2 Local Arrangement of Atoms; 1.4 Most Favorable Arrangement of Atoms; 1.4.1 The Concept of Total Energy; 1.4.2 Beyond the Total Energy; 1.4.3 The Most Stable Configuration; References; 2 Bonding; 2.1 Electronic Ground State; 2.2 Types of Bonds; 2.2.1 Covalent Bonding; 2.2.2 Ionic Bonding; 2.2.3 Metallic Bonding; 2.2.4 Hydrogen Bonding
2.2.5 Dispersion Bonding2.3 Bond Breaking and Creation; 2.4 Distortion of Bonds; References; 3 Chemical Reactions; 3.1 Chemical Equations; 3.2 Reaction Mechanisms; 3.3 Energetics of Chemical Reactions; 3.4 Every (Valence) Electron Counts; 3.5 The Energy Zoo; References; 4 What Exactly is Calculated?; 4.1 What Can Be Calculated?; 4.2 What Actually Happens?; 4.3 Models and Simulation Cells; 4.4 Energies; 4.5 Terms; 4.6 Liquid Iron: An Example; References; Part Two Introducing Equations to Describe the System; 5 Total Energy Minimization; 5.1 The Essential Nature of Minimization 5.2 Minimization Algorithms5.2.1 Steepest Descents; 5.2.2 Conjugate Gradients; 5.2.3 Quasi-Newton Methods; 5.2.4 Alternatives; 5.2.5 Exploring Landscapes; 5.2.6 Scaling and Computational Cost; 5.3 Optimize with Success; 5.3.1 Initial Configuration; 5.3.2 Initial Forces, Choice of Algorithm and Parameters; 5.3.3 Fixing Atoms; 5.3.4 Scaling with System Size; 5.4 Transition States; 5.5 Pseudokeywords; References; 6 Molecular Dynamics and Monte Carlo; 6.1 Equations of Motion; 6.2 Time and Timescales; 6.3 System Preparation and Equilibration 6.4 Conserving Temperature, Pressure, Volume or Other Variables6.5 Free Energies; 6.6 Monte Carlo Approaches; 6.7 Pseudokeywords for an MD Simulation; References; Part Three Describing Interactions Between Atoms; 7 Calculating Energies and Forces; 7.1 Forcefields; 7.1.1 Reliability and Transferability; 7.2 Electrostatics; 7.3 Electronic and Atomic Motion; 7.3.1 The Born-Oppenheimer Approximation; 7.3.2 Approximating the Electronic Many-Body Problem; 7.4 Electronic Excitations; References; 8 Electronic Structure Methods; 8.1 Hartree-Fock; 8.2 Going Beyond Hartree-Fock 8.3 Density Functional Theory8.4 Beyond DFT; 8.5 Basis Sets; 8.6 Semiempirical Methods; 8.7 Comparing Methods; References; 9 Density Functional Theory in Detail; 9.1 Independent Electrons; 9.2 Exchange-Correlation Functionals; 9.3 Representing the Electrons: Basis Sets; 9.3.1 Plane Waves; 9.3.2 Atomic-Like Orbitals; 9.4 Electron-Nuclear Interaction; 9.4.1 Pseudopotentials; 9.4.2 PAW; 9.4.3 Using All Electrons; 9.5 Solving the Electronic Ground State; 9.5.1 Charge Mixing and Electrostatics; 9.5.2 Metals and Occupancy; 9.6 Boundary Conditions and Reciprocal Space; 9.7 Difficult Problems 9.8 Pseudokeywords |
| Record Nr. | UNINA-9910139023003321 |
|
Brazdova Veronika
|
||
| Hoboken, : Wiley, 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Atomistic Computer Simulations : A Practical Guide
| Atomistic Computer Simulations : A Practical Guide |
| Autore | Brazdova Veronika |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, : Wiley, 2013 |
| Descrizione fisica | 1 online resource (363 p.) |
| Disciplina | 539.70113 |
| Altri autori (Persone) | BowlerDavid R |
| Soggetto topico |
Atoms
Molecular dynamics -- Computer simulation Molecules Atoms - Computer simulation Molecular dynamics - Computer simulation Physics Human Anatomy & Physiology Health & Biological Sciences Physical Sciences & Mathematics Atomic Physics Animal Biochemistry |
| ISBN |
3-527-67183-8
3-527-67181-1 1-299-44871-2 3-527-67184-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Atomistic Computer Simulations; Contents; Preface; References; Color Plates; Part One The World at the Atomic Scale; 1 Atoms, Molecules and Crystals; 1.1 Length- and Timescales; 1.2 Electrons in an Atom; 1.3 Local Environment of an Atom; 1.3.1 Electrons; 1.3.2 Local Arrangement of Atoms; 1.4 Most Favorable Arrangement of Atoms; 1.4.1 The Concept of Total Energy; 1.4.2 Beyond the Total Energy; 1.4.3 The Most Stable Configuration; References; 2 Bonding; 2.1 Electronic Ground State; 2.2 Types of Bonds; 2.2.1 Covalent Bonding; 2.2.2 Ionic Bonding; 2.2.3 Metallic Bonding; 2.2.4 Hydrogen Bonding
2.2.5 Dispersion Bonding2.3 Bond Breaking and Creation; 2.4 Distortion of Bonds; References; 3 Chemical Reactions; 3.1 Chemical Equations; 3.2 Reaction Mechanisms; 3.3 Energetics of Chemical Reactions; 3.4 Every (Valence) Electron Counts; 3.5 The Energy Zoo; References; 4 What Exactly is Calculated?; 4.1 What Can Be Calculated?; 4.2 What Actually Happens?; 4.3 Models and Simulation Cells; 4.4 Energies; 4.5 Terms; 4.6 Liquid Iron: An Example; References; Part Two Introducing Equations to Describe the System; 5 Total Energy Minimization; 5.1 The Essential Nature of Minimization 5.2 Minimization Algorithms5.2.1 Steepest Descents; 5.2.2 Conjugate Gradients; 5.2.3 Quasi-Newton Methods; 5.2.4 Alternatives; 5.2.5 Exploring Landscapes; 5.2.6 Scaling and Computational Cost; 5.3 Optimize with Success; 5.3.1 Initial Configuration; 5.3.2 Initial Forces, Choice of Algorithm and Parameters; 5.3.3 Fixing Atoms; 5.3.4 Scaling with System Size; 5.4 Transition States; 5.5 Pseudokeywords; References; 6 Molecular Dynamics and Monte Carlo; 6.1 Equations of Motion; 6.2 Time and Timescales; 6.3 System Preparation and Equilibration 6.4 Conserving Temperature, Pressure, Volume or Other Variables6.5 Free Energies; 6.6 Monte Carlo Approaches; 6.7 Pseudokeywords for an MD Simulation; References; Part Three Describing Interactions Between Atoms; 7 Calculating Energies and Forces; 7.1 Forcefields; 7.1.1 Reliability and Transferability; 7.2 Electrostatics; 7.3 Electronic and Atomic Motion; 7.3.1 The Born-Oppenheimer Approximation; 7.3.2 Approximating the Electronic Many-Body Problem; 7.4 Electronic Excitations; References; 8 Electronic Structure Methods; 8.1 Hartree-Fock; 8.2 Going Beyond Hartree-Fock 8.3 Density Functional Theory8.4 Beyond DFT; 8.5 Basis Sets; 8.6 Semiempirical Methods; 8.7 Comparing Methods; References; 9 Density Functional Theory in Detail; 9.1 Independent Electrons; 9.2 Exchange-Correlation Functionals; 9.3 Representing the Electrons: Basis Sets; 9.3.1 Plane Waves; 9.3.2 Atomic-Like Orbitals; 9.4 Electron-Nuclear Interaction; 9.4.1 Pseudopotentials; 9.4.2 PAW; 9.4.3 Using All Electrons; 9.5 Solving the Electronic Ground State; 9.5.1 Charge Mixing and Electrostatics; 9.5.2 Metals and Occupancy; 9.6 Boundary Conditions and Reciprocal Space; 9.7 Difficult Problems 9.8 Pseudokeywords |
| Record Nr. | UNINA-9910808585903321 |
|
Brazdova Veronika
|
||
| Hoboken, : Wiley, 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Bridging time scales : molecular simulations for the next decade / / P. Nielaba, M. Mareschal, G. Ciccotti (editors)
| Bridging time scales : molecular simulations for the next decade / / P. Nielaba, M. Mareschal, G. Ciccotti (editors) |
| Edizione | [1st ed. 2002.] |
| Pubbl/distr/stampa | Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2002] |
| Descrizione fisica | 1 online resource (497 p.) |
| Disciplina | 539.60113 |
| Collana | Lecture Notes in Physics |
| Soggetto topico |
Chemistry, Physical and theoretical - Computer simulation
Molecular dynamics - Computer simulation Molecules - Computer simulation |
| ISBN | 3-540-45837-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Protein Folding -- Sidechain Dynamics and Protein Folding -- Applications of Statistical Mechanics to Biological Systems -- A Coarse Grain Model for Lipid Monolayer and Bilayer Studies -- Polymer Structure and Dynamics -- Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems -- Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space? -- Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces -- Complex and Mesoscopic Fluids -- Effective Interactions for Large-Scale Simulations of Complex Fluids -- Slow Dynamics and Reactivity -- Simulation of Models for the Glass Transition: Is There Progress? -- Lattice Models -- Monte Carlo Methods for Bridging the Timescale Gap -- Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics -- Multiscale Modelling in Materials Science -- Atomistic Simulations of Solid Friction -- Methodological Developments in MD and MC -- Bridging the Time Scale Gap with Transition Path Sampling -- The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics -- Numerical Simulations of Molecular Systems with Long Range Interactions -- Perpectives in ab initio MD -- New Developments in Plane-Wave Based ab initio Calculations -- Time and Length Scales in ab initio Molecular Dynamics -- Quantum Simulations -- A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments -- The Coupled Electronic-Ionic Monte Carlo Simulation Method. |
| Record Nr. | UNINA-9910139808903321 |
| Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2002] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Bridging time scales : molecular simulations for the next decade / / P. Nielaba, M. Mareschal, G. Ciccotti (editors)
| Bridging time scales : molecular simulations for the next decade / / P. Nielaba, M. Mareschal, G. Ciccotti (editors) |
| Edizione | [1st ed. 2002.] |
| Pubbl/distr/stampa | Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2002] |
| Descrizione fisica | 1 online resource (497 p.) |
| Disciplina | 539.60113 |
| Collana | Lecture Notes in Physics |
| Soggetto topico |
Chemistry, Physical and theoretical - Computer simulation
Molecular dynamics - Computer simulation Molecules - Computer simulation |
| ISBN | 3-540-45837-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Protein Folding -- Sidechain Dynamics and Protein Folding -- Applications of Statistical Mechanics to Biological Systems -- A Coarse Grain Model for Lipid Monolayer and Bilayer Studies -- Polymer Structure and Dynamics -- Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems -- Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space? -- Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces -- Complex and Mesoscopic Fluids -- Effective Interactions for Large-Scale Simulations of Complex Fluids -- Slow Dynamics and Reactivity -- Simulation of Models for the Glass Transition: Is There Progress? -- Lattice Models -- Monte Carlo Methods for Bridging the Timescale Gap -- Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics -- Multiscale Modelling in Materials Science -- Atomistic Simulations of Solid Friction -- Methodological Developments in MD and MC -- Bridging the Time Scale Gap with Transition Path Sampling -- The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics -- Numerical Simulations of Molecular Systems with Long Range Interactions -- Perpectives in ab initio MD -- New Developments in Plane-Wave Based ab initio Calculations -- Time and Length Scales in ab initio Molecular Dynamics -- Quantum Simulations -- A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments -- The Coupled Electronic-Ionic Monte Carlo Simulation Method. |
| Record Nr. | UNISA-996466712703316 |
| Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2002] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Bridging time scales : molecular simulations for the next decade / P. Nielaba, M. Mareschal, G. Ciccotti (eds.)
| Bridging time scales : molecular simulations for the next decade / P. Nielaba, M. Mareschal, G. Ciccotti (eds.) |
| Pubbl/distr/stampa | Berlin ; New York : Springer, c2002 |
| Descrizione fisica | xxvi, 500 p. : ill. ; 24 cm |
| Disciplina | 539.60113 |
| Altri autori (Persone) |
Nielaba, Peter
Mareschal, Michel |
| Collana | Lecture notes in physics, 0075-8450 ; 605 |
| Soggetto topico |
Molecules - Computer simulation
Molecular dynamics - Computer simulation Chemistry, Physical and theoretical - Computer simulation |
| ISBN | 3540443177 |
| Classificazione |
LC QC173.39
53.5.42 510.65 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991000736139707536 |
| Berlin ; New York : Springer, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
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 | ||
| ||
