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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
| 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 | ||
| ||
Computer simulations in condensed matter . Volume 2 : from materials to chemical biology / / edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder
| Computer simulations in condensed matter . Volume 2 : from materials to chemical biology / / edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder |
| Edizione | [1st ed. 2006.] |
| Pubbl/distr/stampa | Berlin ; ; Heidelberg : , : Springer, , [2006] |
| Descrizione fisica | 1 online resource (607 p.) |
| Disciplina | 530.4/10113 |
| Collana | Lecture Notes in Physics |
| Soggetto topico |
Condensed matter - Computer simulation
Condensed matter |
| ISBN |
1-280-85223-2
9786610852239 3-540-35284-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Computer Simulations of Supercooled Liquids -- Numerical Simulations of Spin Glasses: Methods and Some Recent Results -- Dipolar Fluctuations in the Bulk and at Interfaces -- Theory and Simulation of Friction and Lubrication -- Simulation of Nanodroplets on Solid Surfaces: Wetting, Spreading and Bridging -- Monte Carlo Simulations of Compressible Ising Models: Do We Understand Them? -- Computer Simulation of Colloidal Suspensions -- Phase Transitions of Model Colloids in External Fields -- Computer Simulation of Liquid Crystals -- Coarse-Grained Models of Complex Fluids at Equilibrium and Under Shear -- Mesoscopic Simulations of Biological Membranes -- Microscopic Elasticity of Complex Systems -- Mesoscopic Simulations for Problems with Hydrodynamics, with Emphasis on Polymer Dynamics -- Polymer Dynamics: Long Time Simulations and Topological Constraints -- Reaction Kinetics of Coarse-Grained Equilibrium Polymers: A Brownian Dynamics Study -- Equilibration and Coarse-Graining Methods for Polymers -- Drug-Target Binding Investigated by Quantum Mechanical/Molecular Mechanical (QM/MM) Methods -- Redox Free Energies from Vertical Energy Gaps: Ab Initio Molecular Dynamics Implementation -- Advanced Car–Parrinello Techniques: Path Integrals and Nonadiabaticity in Condensed Matter Simulations -- Evolutionary Design in Biological Physics and Materials Science -- Monte-Carlo Methods in Studies of Protein Folding and Evolution. |
| Record Nr. | UNINA-9910146627203321 |
| Berlin ; ; Heidelberg : , : Springer, , [2006] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computer simulations in condensed matter . Volume 2 : from materials to chemical biology / / edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder
| Computer simulations in condensed matter . Volume 2 : from materials to chemical biology / / edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder |
| Edizione | [1st ed. 2006.] |
| Pubbl/distr/stampa | Berlin ; ; Heidelberg : , : Springer, , [2006] |
| Descrizione fisica | 1 online resource (607 p.) |
| Disciplina | 530.4/10113 |
| Collana | Lecture Notes in Physics |
| Soggetto topico |
Condensed matter - Computer simulation
Condensed matter |
| ISBN |
1-280-85223-2
9786610852239 3-540-35284-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Computer Simulations of Supercooled Liquids -- Numerical Simulations of Spin Glasses: Methods and Some Recent Results -- Dipolar Fluctuations in the Bulk and at Interfaces -- Theory and Simulation of Friction and Lubrication -- Simulation of Nanodroplets on Solid Surfaces: Wetting, Spreading and Bridging -- Monte Carlo Simulations of Compressible Ising Models: Do We Understand Them? -- Computer Simulation of Colloidal Suspensions -- Phase Transitions of Model Colloids in External Fields -- Computer Simulation of Liquid Crystals -- Coarse-Grained Models of Complex Fluids at Equilibrium and Under Shear -- Mesoscopic Simulations of Biological Membranes -- Microscopic Elasticity of Complex Systems -- Mesoscopic Simulations for Problems with Hydrodynamics, with Emphasis on Polymer Dynamics -- Polymer Dynamics: Long Time Simulations and Topological Constraints -- Reaction Kinetics of Coarse-Grained Equilibrium Polymers: A Brownian Dynamics Study -- Equilibration and Coarse-Graining Methods for Polymers -- Drug-Target Binding Investigated by Quantum Mechanical/Molecular Mechanical (QM/MM) Methods -- Redox Free Energies from Vertical Energy Gaps: Ab Initio Molecular Dynamics Implementation -- Advanced Car–Parrinello Techniques: Path Integrals and Nonadiabaticity in Condensed Matter Simulations -- Evolutionary Design in Biological Physics and Materials Science -- Monte-Carlo Methods in Studies of Protein Folding and Evolution. |
| Record Nr. | UNISA-996466707603316 |
| Berlin ; ; Heidelberg : , : Springer, , [2006] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Computer simulations in condensed matter systems : from materials to chemical biology / / edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder
| Computer simulations in condensed matter systems : from materials to chemical biology / / edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder |
| Edizione | [1st ed. 2006.] |
| Pubbl/distr/stampa | Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2006] |
| Descrizione fisica | 1 online resource (715 p.) |
| Disciplina | 530.410113 |
| Collana | Lecture Notes in Physics |
| Soggetto topico | Condensed matter - Computer simulation |
| ISBN |
1-280-80517-X
9786610805174 3-540-35273-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction: Condensed Matter Theory by Computer Simulation -- Transition Path Sampling Methods -- Sampling Kinetic Protein Folding Pathways using All-Atom Models -- Calculation of Classical Trajectories with Boundary Value Formulation -- Transition Path Theory -- Multiscale Modelling in Molecular Dynamics: Biomolecular Conformations as Metastable States -- Transport Coefficients of Quantum-Classical Systems -- Linearized Path Integral Methods for Quantum Time Correlation Functions -- Ensemble Optimization Techniques for Classical and Quantum Systems -- The Coupled Electron-Ion Monte Carlo Method -- Path Resummations and the Fermion Sign Problem -- to Cluster Monte Carlo Algorithms -- Generic Sampling Strategies for Monte Carlo Simulation of Phase Behaviour -- Simulation Techniques for Calculating Free Energies -- Waste-Recycling Monte Carlo -- Equilibrium Statistical Mechanics, Non-Hamiltonian Molecular Dynamics, and Novel Applications from Resonance-Free Timesteps to Adiabatic Free Energy Dynamics -- Simulating Charged Systems with ESPResSo -- Density Functional Theory Based Ab Initio Molecular Dynamics Using the Car-Parrinello Approach -- Large Scale Condensed Matter Calculations using the Gaussian and Augmented Plane Waves Method -- Computing Free Energies and Accelerating Rare Events with Metadynamics. |
| Record Nr. | UNINA-9910146627503321 |
| Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2006] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computer simulations in condensed matter systems : from materials to chemical biology / / edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder
| Computer simulations in condensed matter systems : from materials to chemical biology / / edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder |
| Edizione | [1st ed. 2006.] |
| Pubbl/distr/stampa | Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2006] |
| Descrizione fisica | 1 online resource (715 p.) |
| Disciplina | 530.410113 |
| Collana | Lecture Notes in Physics |
| Soggetto topico | Condensed matter - Computer simulation |
| ISBN |
1-280-80517-X
9786610805174 3-540-35273-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction: Condensed Matter Theory by Computer Simulation -- Transition Path Sampling Methods -- Sampling Kinetic Protein Folding Pathways using All-Atom Models -- Calculation of Classical Trajectories with Boundary Value Formulation -- Transition Path Theory -- Multiscale Modelling in Molecular Dynamics: Biomolecular Conformations as Metastable States -- Transport Coefficients of Quantum-Classical Systems -- Linearized Path Integral Methods for Quantum Time Correlation Functions -- Ensemble Optimization Techniques for Classical and Quantum Systems -- The Coupled Electron-Ion Monte Carlo Method -- Path Resummations and the Fermion Sign Problem -- to Cluster Monte Carlo Algorithms -- Generic Sampling Strategies for Monte Carlo Simulation of Phase Behaviour -- Simulation Techniques for Calculating Free Energies -- Waste-Recycling Monte Carlo -- Equilibrium Statistical Mechanics, Non-Hamiltonian Molecular Dynamics, and Novel Applications from Resonance-Free Timesteps to Adiabatic Free Energy Dynamics -- Simulating Charged Systems with ESPResSo -- Density Functional Theory Based Ab Initio Molecular Dynamics Using the Car-Parrinello Approach -- Large Scale Condensed Matter Calculations using the Gaussian and Augmented Plane Waves Method -- Computing Free Energies and Accelerating Rare Events with Metadynamics. |
| Record Nr. | UNISA-996466708703316 |
| Berlin, Germany ; ; New York, New York : , : Springer-Verlag, , [2006] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Mechanical shock / / Christian Lalanne
| Mechanical shock / / Christian Lalanne |
| Autore | Lalanne Christian |
| Edizione | [Third edition.] |
| Pubbl/distr/stampa | London, England ; ; Hoboken, New Jersey : , : ISTE Ltd : , : John Wiley & Sons, , 2014 |
| Descrizione fisica | 1 online resource (466 p.) |
| Disciplina | 620.1125 |
| Collana | Mechanical Vibrations and Shock Analysis |
| Soggetto topico |
Mechanical engineering
Condensed matter - Computer simulation |
| ISBN |
1-5231-1092-9
1-118-93114-9 1-118-93112-2 1-118-93113-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Contents; Foreword to Series; Introduction; List of Symbols; Chapter 1. Shock Analysis; 1.1. Definitions; 1.1.1. Shock; 1.1.2. Transient signal; 1.1.3. Jerk; 1.1.4. Simple (or perfect) shock; 1.1.5. Half-sine shock; 1.1.6. Versed sine (or haversine) shock; 1.1.7. Terminal peak sawtooth (TPS) shock (or final peak sawtooth (FPS)); 1.1.8. Initial peak sawtooth (IPS) shock; 1.1.9. Square shock; 1.1.10. Trapezoidal shock; 1.1.11. Decaying sinusoidal pulse; 1.1.12. Bump test; 1.1.13. Pyroshock; 1.2. Analysis in the time domain; 1.3. Temporal moments; 1.4. Fourier transform
1.4.1. Definition1.4.2. Reduced Fourier transform; 1.4.3. Fourier transforms of simple shocks; 1.4.4. What represents the Fourier transform of a shock?; 1.4.5. Importance of the Fourier transform; 1.5. Energy spectrum; 1.5.1. Energy according to frequency; 1.5.2. Average energy spectrum; 1.6. Practical calculations of the Fourier transform; 1.6.1. General; 1.6.2. Case: signal not yet digitized; 1.6.3. Case: signal already digitized; 1.6.4. Adding zeros to the shock signal before the calculation of its Fourier transform; 1.6.5. Windowing; 1.7. The interest of time-frequency analysis 1.7.1. Limit of the Fourier transform1.7.2. Short term Fourier transform (STFT); 1.7.3. Wavelet transform; Chapter 2. Shock Response Spectrum; 2.1. Main principles; 2.2. Response of a linear one-degree-of-freedom system; 2.2.1. Shock defined by a force; 2.2.2. Shock defined by an acceleration; 2.2.3. Generalization; 2.2.4. Response of a one-degree-of-freedom system to simple shocks; 2.3. Definitions; 2.3.1. Response spectrum; 2.3.2. Absolute acceleration SRS; 2.3.3. Relative displacement shock spectrum; 2.3.4. Primary (or initial) positive SRS; 2.3.5. Primary (or initial) negative SRS 2.3.6. Secondary (or residual) SRS2.3.7. Positive (or maximum positive) SRS; 2.3.8. Negative (or maximum negative) SRS; 2.3.9. Maximax SRS; 2.4. Standardized response spectra; 2.4.1. Definition; 2.4.2. Half-sine pulse; 2.4.3. Versed sine pulse; 2.4.4. Terminal peak sawtooth pulse; 2.4.5. Initial peak sawtooth pulse; 2.4.6. Square pulse; 2.4.7. Trapezoidal pulse; 2.5. Choice of the type of SRS; 2.6. Comparison of the SRS of the usual simple shapes; 2.7. SRS of a shock defined by an absolute displacement of the support; 2.8. Influence of the amplitude and the duration of the shock on its SRS 2.9. Difference between SRS and extreme response spectrum (ERS)2.10. Algorithms for calculation of the SRS; 2.11. Subroutine for the calculation of the SRS; 2.12. Choice of the sampling frequency of the signal; 2.13. Example of use of the SRS; 2.14. Use of SRS for the study of systems with several degrees of freedom; 2.15. Damage boundary curve; Chapter 3. Properties of Shock Response Spectra; 3.1. Shock response spectra domains; 3.2. Properties of SRS at low frequencies; 3.2.1. General properties; 3.2.2. Shocks with zero velocity change |
| Record Nr. | UNINA-9910132211803321 |
|
Lalanne Christian
|
||
| London, England ; ; Hoboken, New Jersey : , : ISTE Ltd : , : John Wiley & Sons, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Mechanical shock / / Christian Lalanne
| Mechanical shock / / Christian Lalanne |
| Autore | Lalanne Christian |
| Edizione | [Third edition.] |
| Pubbl/distr/stampa | London, England ; ; Hoboken, New Jersey : , : ISTE Ltd : , : John Wiley & Sons, , 2014 |
| Descrizione fisica | 1 online resource (466 p.) |
| Disciplina | 620.1125 |
| Collana | Mechanical Vibrations and Shock Analysis |
| Soggetto topico |
Mechanical engineering
Condensed matter - Computer simulation |
| ISBN |
1-5231-1092-9
1-118-93114-9 1-118-93112-2 1-118-93113-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Title Page; Contents; Foreword to Series; Introduction; List of Symbols; Chapter 1. Shock Analysis; 1.1. Definitions; 1.1.1. Shock; 1.1.2. Transient signal; 1.1.3. Jerk; 1.1.4. Simple (or perfect) shock; 1.1.5. Half-sine shock; 1.1.6. Versed sine (or haversine) shock; 1.1.7. Terminal peak sawtooth (TPS) shock (or final peak sawtooth (FPS)); 1.1.8. Initial peak sawtooth (IPS) shock; 1.1.9. Square shock; 1.1.10. Trapezoidal shock; 1.1.11. Decaying sinusoidal pulse; 1.1.12. Bump test; 1.1.13. Pyroshock; 1.2. Analysis in the time domain; 1.3. Temporal moments; 1.4. Fourier transform
1.4.1. Definition1.4.2. Reduced Fourier transform; 1.4.3. Fourier transforms of simple shocks; 1.4.4. What represents the Fourier transform of a shock?; 1.4.5. Importance of the Fourier transform; 1.5. Energy spectrum; 1.5.1. Energy according to frequency; 1.5.2. Average energy spectrum; 1.6. Practical calculations of the Fourier transform; 1.6.1. General; 1.6.2. Case: signal not yet digitized; 1.6.3. Case: signal already digitized; 1.6.4. Adding zeros to the shock signal before the calculation of its Fourier transform; 1.6.5. Windowing; 1.7. The interest of time-frequency analysis 1.7.1. Limit of the Fourier transform1.7.2. Short term Fourier transform (STFT); 1.7.3. Wavelet transform; Chapter 2. Shock Response Spectrum; 2.1. Main principles; 2.2. Response of a linear one-degree-of-freedom system; 2.2.1. Shock defined by a force; 2.2.2. Shock defined by an acceleration; 2.2.3. Generalization; 2.2.4. Response of a one-degree-of-freedom system to simple shocks; 2.3. Definitions; 2.3.1. Response spectrum; 2.3.2. Absolute acceleration SRS; 2.3.3. Relative displacement shock spectrum; 2.3.4. Primary (or initial) positive SRS; 2.3.5. Primary (or initial) negative SRS 2.3.6. Secondary (or residual) SRS2.3.7. Positive (or maximum positive) SRS; 2.3.8. Negative (or maximum negative) SRS; 2.3.9. Maximax SRS; 2.4. Standardized response spectra; 2.4.1. Definition; 2.4.2. Half-sine pulse; 2.4.3. Versed sine pulse; 2.4.4. Terminal peak sawtooth pulse; 2.4.5. Initial peak sawtooth pulse; 2.4.6. Square pulse; 2.4.7. Trapezoidal pulse; 2.5. Choice of the type of SRS; 2.6. Comparison of the SRS of the usual simple shapes; 2.7. SRS of a shock defined by an absolute displacement of the support; 2.8. Influence of the amplitude and the duration of the shock on its SRS 2.9. Difference between SRS and extreme response spectrum (ERS)2.10. Algorithms for calculation of the SRS; 2.11. Subroutine for the calculation of the SRS; 2.12. Choice of the sampling frequency of the signal; 2.13. Example of use of the SRS; 2.14. Use of SRS for the study of systems with several degrees of freedom; 2.15. Damage boundary curve; Chapter 3. Properties of Shock Response Spectra; 3.1. Shock response spectra domains; 3.2. Properties of SRS at low frequencies; 3.2.1. General properties; 3.2.2. Shocks with zero velocity change |
| Record Nr. | UNINA-9910827844803321 |
|
Lalanne Christian
|
||
| London, England ; ; Hoboken, New Jersey : , : ISTE Ltd : , : John Wiley & Sons, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
