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Multiscale simulation methods for nanomaterials [[electronic resource] /] / edited by Richard B. Ross, Sanat Mohanty
| Multiscale simulation methods for nanomaterials [[electronic resource] /] / edited by Richard B. Ross, Sanat Mohanty |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, c2008 |
| Descrizione fisica | 1 online resource (300 p.) |
| Disciplina | 620.1/1 |
| Altri autori (Persone) |
RossRichard B. <1958->
MohantySanat S |
| Soggetto topico |
Molecular electronics - Simulation methods
Nanotechnology |
| ISBN |
1-281-20384-X
9786611203849 0-470-19167-8 1-61583-173-8 0-470-19166-X |
| Classificazione | UM 6000 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
MULTISCALE SIMULATION METHODS FOR NANOMATERIALS; CONTENTS; Contributors; Preface; 1 Overview of Multiscale Simulation Methods for Materials; 2 Influence of Water and Fatty Acid Molecules on Quantum Photoinduced Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal Protocells; 3 Optimizing the Electronic Properties of Carbon Nanotubes Using Amphoteric Doping; 4 Using Order and Nanoconfinement to Tailor Semiconducting Polymers: A Combined Experimental and Multiscale Computational Study; 5 Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations
6 Microscopic Insights into the Dynamics of Protein-Solvent Mixtures7 Mesoscale Simulations of Surface-Modified Nanospheres in Solvents; 8 Fixing Interatomic Potentials Using Multiscale Modeling: Ad Hoc Schemes for Coupling Atomic and Continuum Simulations; 9 Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules; 10 Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties; 11 Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria 12 New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution13 Modeling the Thermal Decomposition of Large Molecules and Nanostructures; 14 Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions; Index |
| Record Nr. | UNINA-9910143983903321 |
| Hoboken, N.J., : Wiley-Interscience, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multiscale simulation methods for nanomaterials / / edited by Richard B. Ross, Sanat Mohanty
| Multiscale simulation methods for nanomaterials / / edited by Richard B. Ross, Sanat Mohanty |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, c2008 |
| Descrizione fisica | 1 online resource (300 p.) |
| Disciplina | 620.1/1 |
| Altri autori (Persone) |
RossRichard B. <1958->
MohantySanat S |
| Soggetto topico |
Molecular electronics - Simulation methods
Nanotechnology |
| ISBN |
9786611203849
9781281203847 128120384X 9780470191675 0470191678 9781615831739 1615831738 9780470191668 047019166X |
| Classificazione | UM 6000 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
MULTISCALE SIMULATION METHODS FOR NANOMATERIALS; CONTENTS; Contributors; Preface; 1 Overview of Multiscale Simulation Methods for Materials; 2 Influence of Water and Fatty Acid Molecules on Quantum Photoinduced Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal Protocells; 3 Optimizing the Electronic Properties of Carbon Nanotubes Using Amphoteric Doping; 4 Using Order and Nanoconfinement to Tailor Semiconducting Polymers: A Combined Experimental and Multiscale Computational Study; 5 Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations
6 Microscopic Insights into the Dynamics of Protein-Solvent Mixtures7 Mesoscale Simulations of Surface-Modified Nanospheres in Solvents; 8 Fixing Interatomic Potentials Using Multiscale Modeling: Ad Hoc Schemes for Coupling Atomic and Continuum Simulations; 9 Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules; 10 Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties; 11 Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria 12 New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution13 Modeling the Thermal Decomposition of Large Molecules and Nanostructures; 14 Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions; Index |
| Record Nr. | UNINA-9910811948403321 |
| Hoboken, N.J., : Wiley-Interscience, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
