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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 | ||
| ||
Computer Meets Theoretical Physics [[electronic resource] ] : The New Frontier of Molecular Simulation / / by Giovanni Battimelli, Giovanni Ciccotti, Pietro Greco
| Computer Meets Theoretical Physics [[electronic resource] ] : The New Frontier of Molecular Simulation / / by Giovanni Battimelli, Giovanni Ciccotti, Pietro Greco |
| Autore | Battimelli Giovanni |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (214 pages) |
| Disciplina | 530 |
| Collana | The Frontiers Collection |
| Soggetto topico |
Physics
Chemistry, Physical and theoretical Computer simulation Sociophysics Econophysics Numerical and Computational Physics, Simulation History and Philosophical Foundations of Physics Theoretical and Computational Chemistry Popular Science in Physics Simulation and Modeling Data-driven Science, Modeling and Theory Building |
| ISBN | 3-030-39399-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | A new science -- The origins of simulation -- The growth of molecular dynamics -- Molecular simulation lands in Europe -- CECAM and the development of molecular simulation -- Simulation comes of age -- Quantum systems and critical phenomena -- A first finishing line and some provisional conclusions. |
| Record Nr. | UNISA-996418443503316 |
Battimelli Giovanni
|
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Computer Meets Theoretical Physics : The New Frontier of Molecular Simulation / / by Giovanni Battimelli, Giovanni Ciccotti, Pietro Greco
| Computer Meets Theoretical Physics : The New Frontier of Molecular Simulation / / by Giovanni Battimelli, Giovanni Ciccotti, Pietro Greco |
| Autore | Battimelli Giovanni |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (214 pages) |
| Disciplina | 530 |
| Collana | The Frontiers Collection |
| Soggetto topico |
Physics
Chemistry, Physical and theoretical Computer simulation Sociophysics Econophysics Numerical and Computational Physics, Simulation History and Philosophical Foundations of Physics Theoretical and Computational Chemistry Popular Science in Physics Simulation and Modeling Data-driven Science, Modeling and Theory Building |
| ISBN | 3-030-39399-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | A new science -- The origins of simulation -- The growth of molecular dynamics -- Molecular simulation lands in Europe -- CECAM and the development of molecular simulation -- Simulation comes of age -- Quantum systems and critical phenomena -- A first finishing line and some provisional conclusions. |
| Record Nr. | UNINA-9910739404303321 |
|
Battimelli Giovanni
|
||
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 | ||
| 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 | ||
| ||