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Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari |
| Autore | Boyd Donald B. |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2001] |
| Descrizione fisica | 1 online resource (431 p.) |
| Disciplina | 542.85 |
| Collana | Reviews in computational chmistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Research |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-36631-1
9786610366316 0-470-35124-1 0-471-45881-3 0-471-22441-3 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 17; Preface; Contents; Contributors; Contributors to Previous Volumes*; 1. Small Molecule Docking and Scoring; Introduction; Algorithms for Molecular Docking; The Docking Problem; Placing Fragments and Rigid Molecules; Flexible Ligand Docking; Handling Protein Flexibility; Docking of Combinatorial Libraries; Scoring; Shape and Chemical Complementary Scores; Force Field Scoring; Empirical Scoring Functions; Knowledge-Based Scoring Functions; Comparing Scoring Functions in Docking Experiments: Consensus Scoring
From Molecular Docking to Virtual ScreeningProtein Data Preparation; Ligand Database Preparation; Docking Calculation; Postprocessing; Applications; Docking as a Virtual Screening Tool; Docking as a Ligand Design Tool; Concluding Remarks; Acknowledgments; References; 2. Protein-Protein Docking; Introduction; Why This Topic?; Protein-Protein Binding Data; Challenges for Computational Docking Studies; Computational Approaches to the Docking Problem; Docking = Sampling + Scoring; Rigid-Body Docking; Flexible Docking; Example; Estimating the Extent of Conformational Change upon Binding Rigid-Body DockingFlexible Docking with Side-Chain Flexibility; Flexible Docking with Full Flexibility; Future Directions; Conclusions; References; 3. Spin-Orbit Coupling in Molecules; What It Is All About; The Fourth Electronic Degree of Freedom; The Stern-Gerlach Experiment; Zeeman Spectroscopy; Spin Is a Quantum Effect; Angular Momenta; Orbital Angular Momentum; General Angular Momenta; Spin Angular Momentum; Spin-Orbit Hamiltonians; Full One- and Two-Electron Spin-Orbit Operators; Valence-Only Spin-Orbit Hamiltonians; Effective One-Electron Spin-Orbit Hamiltonians; Symmetry Transformation Properties of the Wave FunctionTransformation Properties of the Hamiltonian; Matrix Elements; Examples; Summary; Computational Aspects; General Considerations; Evaluation of Spin-Orbit Integrals; Perturbational Approaches to Spin-Orbit Coupling; Variational Procedures; Comparison of Fine-Structure Splittings with Experiment; First-Order Spin-Orbit Splitting; Second-Order Spin-Orbit Splitting; Spin-Forbidden Transitions; Radiative Transitions; Nonradiative Transitions; Summary and Outlook; Acknowledgments; References; 4. Cellular Automata Models of Aqueous Solution Systems IntroductionCellular Automata; Historical Background; The General Structure; Cell Movement; Movement (Transition) Rules; Collection of Data; Aqueous Solution Systems; Water as a System; The Molecular Model; Significance of the Rules; Studies of Water and Solution Phenomena; A Cellular Automata Model of Water; The Hydrophobic Effect; Solute Dissolution; Aqueous Diffusion; Immiscible Liquids and Partitioning; Micelle Formation; Membrane Permeability; Acid Dissociation; Percolation; Solution Kinetic Models; First-Order Kinetics; Kinetic and Thermodynamic Reaction Control; Excited-State Kinetics Second-Order Kinetics |
| Record Nr. | UNINA-9910143176403321 |
Boyd Donald B.
|
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| New York, NY : , : John Wiley & Sons, Inc., , [2001] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari |
| Autore | Boyd Donald B. |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2001] |
| Descrizione fisica | 1 online resource (431 p.) |
| Disciplina | 542.85 |
| Collana | Reviews in computational chmistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Research |
| ISBN |
1-280-36631-1
9786610366316 0-470-35124-1 0-471-45881-3 0-471-22441-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 17; Preface; Contents; Contributors; Contributors to Previous Volumes*; 1. Small Molecule Docking and Scoring; Introduction; Algorithms for Molecular Docking; The Docking Problem; Placing Fragments and Rigid Molecules; Flexible Ligand Docking; Handling Protein Flexibility; Docking of Combinatorial Libraries; Scoring; Shape and Chemical Complementary Scores; Force Field Scoring; Empirical Scoring Functions; Knowledge-Based Scoring Functions; Comparing Scoring Functions in Docking Experiments: Consensus Scoring
From Molecular Docking to Virtual ScreeningProtein Data Preparation; Ligand Database Preparation; Docking Calculation; Postprocessing; Applications; Docking as a Virtual Screening Tool; Docking as a Ligand Design Tool; Concluding Remarks; Acknowledgments; References; 2. Protein-Protein Docking; Introduction; Why This Topic?; Protein-Protein Binding Data; Challenges for Computational Docking Studies; Computational Approaches to the Docking Problem; Docking = Sampling + Scoring; Rigid-Body Docking; Flexible Docking; Example; Estimating the Extent of Conformational Change upon Binding Rigid-Body DockingFlexible Docking with Side-Chain Flexibility; Flexible Docking with Full Flexibility; Future Directions; Conclusions; References; 3. Spin-Orbit Coupling in Molecules; What It Is All About; The Fourth Electronic Degree of Freedom; The Stern-Gerlach Experiment; Zeeman Spectroscopy; Spin Is a Quantum Effect; Angular Momenta; Orbital Angular Momentum; General Angular Momenta; Spin Angular Momentum; Spin-Orbit Hamiltonians; Full One- and Two-Electron Spin-Orbit Operators; Valence-Only Spin-Orbit Hamiltonians; Effective One-Electron Spin-Orbit Hamiltonians; Symmetry Transformation Properties of the Wave FunctionTransformation Properties of the Hamiltonian; Matrix Elements; Examples; Summary; Computational Aspects; General Considerations; Evaluation of Spin-Orbit Integrals; Perturbational Approaches to Spin-Orbit Coupling; Variational Procedures; Comparison of Fine-Structure Splittings with Experiment; First-Order Spin-Orbit Splitting; Second-Order Spin-Orbit Splitting; Spin-Forbidden Transitions; Radiative Transitions; Nonradiative Transitions; Summary and Outlook; Acknowledgments; References; 4. Cellular Automata Models of Aqueous Solution Systems IntroductionCellular Automata; Historical Background; The General Structure; Cell Movement; Movement (Transition) Rules; Collection of Data; Aqueous Solution Systems; Water as a System; The Molecular Model; Significance of the Rules; Studies of Water and Solution Phenomena; A Cellular Automata Model of Water; The Hydrophobic Effect; Solute Dissolution; Aqueous Diffusion; Immiscible Liquids and Partitioning; Micelle Formation; Membrane Permeability; Acid Dissociation; Percolation; Solution Kinetic Models; First-Order Kinetics; Kinetic and Thermodynamic Reaction Control; Excited-State Kinetics Second-Order Kinetics |
| Record Nr. | UNINA-9910830567103321 |
|
Boyd Donald B.
|
||
| New York, NY : , : John Wiley & Sons, Inc., , [2001] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 |
| Descrizione fisica | 1 online resource (259 pages) |
| Disciplina | 542.85 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Cheminformatics
Chemistry - Data processing |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-62593-9
1-119-62594-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910554830403321 |
| Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 |
| Descrizione fisica | 1 online resource (259 pages) |
| Disciplina | 542.85 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-62593-9
1-119-62594-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Front Matter -- Non-Deterministic Global Structure Optimization: An Introductory Tutorial / Bernd Hartke -- Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems / Sharma SRKC Yamijala, Ma Beľn Oviedo, Bryan M Wong -- Advances in the Molecular Simulation of Microphase Formers / Patrick Charbonneau, Kai Zhang -- MOLECULAR SIMULATIONS OF DEEP EUTECTIC SOLVENTS: A PERSPECTIVE ON STRUCTURE, DYNAMICS, AND PHYSICAL PROPERTIES / Shalini J Rukmani, Brian W Doherty, Orlando Acevedo, Coray M Colina -- Index |
| Record Nr. | UNINA-9910830354203321 |
| Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2019 |
| Descrizione fisica | 1 online resource (367 pages) |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-51806-7
1-119-51807-5 1-119-51805-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910555185703321 |
| Hoboken, New Jersey : , : Wiley, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2019 |
| Descrizione fisica | 1 online resource (367 pages) |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-51806-7
1-119-51807-5 1-119-51805-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830123703321 |
| Hoboken, New Jersey : , : Wiley, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 30. / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 30. / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2017 |
| Descrizione fisica | 1 online resource (406 pages) : color illustrations, graphs |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-35604-0
1-119-35605-9 1-119-35600-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910270928703321 |
| Hoboken, New Jersey : , : Wiley, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 30. / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 30. / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2017 |
| Descrizione fisica | 1 online resource (406 pages) : color illustrations, graphs |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-35604-0
1-119-35605-9 1-119-35600-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910809611903321 |
| Hoboken, New Jersey : , : Wiley, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2016 |
| Descrizione fisica | 1 online resource (607 p.) |
| Disciplina | 542/.8 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-15756-0
1-119-15755-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Title Page; Table of Contents; CONTRIBUTORS; PREFACE; CONTRIBUTORS TO PREVIOUS VOLUMES; 1 NONCOVALENT INTERACTIONS IN DENSITY FUNCTIONAL THEORY; INTRODUCTION; THEORY BACKGROUND; NONCOVALENT INTERACTIONS IN DFT; PERFORMANCE OF DENSITY FUNCTIONALS FOR NONCOVALENT INTERACTIONS; NONCOVALENT INTERACTIONS IN PERSPECTIVE; ACKNOWLEDGMENTS; REFERENCES; 2 LONG-RANGE INTERPARTICLE INTERACTIONS; INTRODUCTION; THE INTERACTION ENERGY AT LONG RANGE; MOLECULAR QED THEORY; ELECTROSTATIC INTERACTION IN MULTIPOLAR QED; ENERGY TRANSFER; MEDIATION OF RET BY A THIRD BODY
DISPERSION POTENTIAL BETWEEN A PAIR OF ATOMS OR MOLECULESTRIPLE-DIPOLE DISPERSION POTENTIAL; DISPERSION FORCE INDUCED BY EXTERNAL RADIATION; MACROSCOPIC QED; SUMMARY; REFERENCES; 3 EFFICIENT TRANSITION STATE MODELING USING MOLECULAR MECHANICS FORCE FIELDS FOR THE EVERYDAY CHEMIST; INTRODUCTION; MOLECULAR MECHANICS AND TRANSITION STATE BASICS; GROUND STATE FORCE FIELD TECHNIQUES; TSFF TECHNIQUES; CONCLUSION AND PROSPECTS; REFERENCES; 4 MACHINE LEARNING IN MATERIALS SCIENCE; INTRODUCTION; SUPERVISED LEARNING; UNSUPERVISED LEARNING; SELECTED MATERIALS SCIENCE APPLICATIONS; ADDITIONAL RESOURCES SUMMARYACKNOWLEDGMENTS; REFERENCES; 5 DISCOVERING NEW MATERIALS VIA A PRIORI CRYSTAL STRUCTURE PREDICTION; INTRODUCTION AND SCOPE; CRYSTAL LATTICES AND POTENTIAL ENERGY SURFACES; CALCULATING ENERGIES AND OPTIMIZING GEOMETRIES; METHODS TO PREDICT CRYSTAL STRUCTURES; THE NITTY-GRITTY ASPECTS OF EVOLUTIONARY ALGORITHMS; PRACTICAL ASPECTS OF CARRYING OUT AN EVOLUTIONARY STRUCTURE SEARCH; CRYSTAL STRUCTURE PREDICTION AT EXTREME PRESSURES; NOTE IN PROOF; CONCLUSIONS; ACKNOWLEDGMENTS; REFERENCES; 6 INTRODUCTION TO MAXIMALLY LOCALIZED WANNIER FUNCTIONS; INTRODUCTION; THEORY; APPLICATIONS HINTS ABOUT MLWFs NUMERICAL COMPUTATIONREFERENCES; 7 METHODS FOR A RAPID AND AUTOMATED DESCRIPTION OF PROTEINS; INTRODUCTION; PROTEIN STRUCTURE DESCRIPTION METHODS BASED ON FRENET COORDINATES AND/OR COARSE GRAINING; THE AUTOMATED PROTEIN STRUCTURE ANALYSIS (APSA); THE CURVATURE-TORSION DESCRIPTION FOR IDEALIZED SECONDARY STRUCTURES; IDENTIFICATION OF HELICES, STRANDS, AND COILS; A CLOSER LOOK AT HELICES: DISTINCTION BETWEEN α- AND 310-HELICES; ANALYSIS OF TURNS; INTRODUCTION OF A STRUCTURAL ALPHABET; DESCRIPTION OF PROTEIN SIMILARITY; DESCRIPTION OF PROTEIN FOLDING; CONCLUDING REMARKS ACKNOWLEDGMENTSREFERENCES; INDEX; End User License Agreement |
| Record Nr. | UNINA-9910136542403321 |
| Hoboken, New Jersey : , : Wiley, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2016 |
| Descrizione fisica | 1 online resource (607 p.) |
| Disciplina | 542/.8 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-15756-0
1-119-15755-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Title Page; Table of Contents; CONTRIBUTORS; PREFACE; CONTRIBUTORS TO PREVIOUS VOLUMES; 1 NONCOVALENT INTERACTIONS IN DENSITY FUNCTIONAL THEORY; INTRODUCTION; THEORY BACKGROUND; NONCOVALENT INTERACTIONS IN DFT; PERFORMANCE OF DENSITY FUNCTIONALS FOR NONCOVALENT INTERACTIONS; NONCOVALENT INTERACTIONS IN PERSPECTIVE; ACKNOWLEDGMENTS; REFERENCES; 2 LONG-RANGE INTERPARTICLE INTERACTIONS; INTRODUCTION; THE INTERACTION ENERGY AT LONG RANGE; MOLECULAR QED THEORY; ELECTROSTATIC INTERACTION IN MULTIPOLAR QED; ENERGY TRANSFER; MEDIATION OF RET BY A THIRD BODY
DISPERSION POTENTIAL BETWEEN A PAIR OF ATOMS OR MOLECULESTRIPLE-DIPOLE DISPERSION POTENTIAL; DISPERSION FORCE INDUCED BY EXTERNAL RADIATION; MACROSCOPIC QED; SUMMARY; REFERENCES; 3 EFFICIENT TRANSITION STATE MODELING USING MOLECULAR MECHANICS FORCE FIELDS FOR THE EVERYDAY CHEMIST; INTRODUCTION; MOLECULAR MECHANICS AND TRANSITION STATE BASICS; GROUND STATE FORCE FIELD TECHNIQUES; TSFF TECHNIQUES; CONCLUSION AND PROSPECTS; REFERENCES; 4 MACHINE LEARNING IN MATERIALS SCIENCE; INTRODUCTION; SUPERVISED LEARNING; UNSUPERVISED LEARNING; SELECTED MATERIALS SCIENCE APPLICATIONS; ADDITIONAL RESOURCES SUMMARYACKNOWLEDGMENTS; REFERENCES; 5 DISCOVERING NEW MATERIALS VIA A PRIORI CRYSTAL STRUCTURE PREDICTION; INTRODUCTION AND SCOPE; CRYSTAL LATTICES AND POTENTIAL ENERGY SURFACES; CALCULATING ENERGIES AND OPTIMIZING GEOMETRIES; METHODS TO PREDICT CRYSTAL STRUCTURES; THE NITTY-GRITTY ASPECTS OF EVOLUTIONARY ALGORITHMS; PRACTICAL ASPECTS OF CARRYING OUT AN EVOLUTIONARY STRUCTURE SEARCH; CRYSTAL STRUCTURE PREDICTION AT EXTREME PRESSURES; NOTE IN PROOF; CONCLUSIONS; ACKNOWLEDGMENTS; REFERENCES; 6 INTRODUCTION TO MAXIMALLY LOCALIZED WANNIER FUNCTIONS; INTRODUCTION; THEORY; APPLICATIONS HINTS ABOUT MLWFs NUMERICAL COMPUTATIONREFERENCES; 7 METHODS FOR A RAPID AND AUTOMATED DESCRIPTION OF PROTEINS; INTRODUCTION; PROTEIN STRUCTURE DESCRIPTION METHODS BASED ON FRENET COORDINATES AND/OR COARSE GRAINING; THE AUTOMATED PROTEIN STRUCTURE ANALYSIS (APSA); THE CURVATURE-TORSION DESCRIPTION FOR IDEALIZED SECONDARY STRUCTURES; IDENTIFICATION OF HELICES, STRANDS, AND COILS; A CLOSER LOOK AT HELICES: DISTINCTION BETWEEN α- AND 310-HELICES; ANALYSIS OF TURNS; INTRODUCTION OF A STRUCTURAL ALPHABET; DESCRIPTION OF PROTEIN SIMILARITY; DESCRIPTION OF PROTEIN FOLDING; CONCLUDING REMARKS ACKNOWLEDGMENTSREFERENCES; INDEX; End User License Agreement |
| Record Nr. | UNINA-9910830568803321 |
| Hoboken, New Jersey : , : Wiley, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
