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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
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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-9910784444603321
Rapaport D. C.  
Cambridge : , : Cambridge University Press, , 2004
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
The art of molecular dynamics simulation / / D.C. Rapaport
The art of molecular dynamics simulation / / D.C. Rapaport
Autore Rapaport D. C
Edizione [2nd ed.]
Pubbl/distr/stampa Cambridge, UK ; ; New York, NY, : 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, UK ; ; New York, NY, : Cambridge University Press, 2004
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
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
Opac: Controlla la disponibilità qui
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
Opac: Controlla la disponibilità qui
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
Opac: Controlla la disponibilità qui
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
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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
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Computational methods to study the structure and dynamics of biomolecules and biomolecular processes : from bioinformatics to molecular quantum mechanics / / Adam Liwo, editor
Computational methods to study the structure and dynamics of biomolecules and biomolecular processes : from bioinformatics to molecular quantum mechanics / / Adam Liwo, editor
Edizione [1st ed. 2014.]
Pubbl/distr/stampa Berlin ; ; Heidleberg, : Springer-Verlag, 2014
Descrizione fisica 1 online resource (809 p.)
Disciplina 572
Altri autori (Persone) LiwoAdam
Collana Springer series in bio-/neuroinformatics
Soggetto topico Biomolecules - Structure - Computer simulation
Molecular dynamics - Computer simulation
ISBN 3-642-28554-6
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Molecular simulations: methodology -- Molecular simulations: applications -- Use of structural database or experimental information in modeling protein structure and dynamics -- Applications of molecular quantum mechanics.
Record Nr. UNINA-9910299718503321
Berlin ; ; Heidleberg, : Springer-Verlag, 2014
Materiale a stampa
Lo trovi qui: Univ. Federico II
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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
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