04060nam 2200733Ia 450 991081194840332120260115033903.097866112038499781281203847128120384X97804701916750470191678978161583173916158317389780470191668047019166X(CKB)1000000000376115(EBL)331568(OCoLC)476131017(SSID)ssj0000206814(PQKBManifestationID)11180048(PQKBTitleCode)TC0000206814(PQKBWorkID)10237241(PQKB)11486589(MiAaPQ)EBC331568(Au-PeEL)EBL331568(CaPaEBR)ebr10225404(CaONFJC)MIL120384(FINmELB)ELB178956(Perlego)2764991(EXLCZ)99100000000037611520070604d2008 uy 0engur|n|---|||||txtccrMultiscale simulation methods for nanomaterials /edited by Richard B. Ross, Sanat Mohanty1st ed.Hoboken, N.J. Wiley-Intersciencec20081 online resource (300 p.)Description based upon print version of record.9780470105283 0470105283 Includes bibliographical references and index.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 Simulations6 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 Equilibria12 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; IndexThis book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alteMolecular electronicsSimulation methodsNanotechnologyMolecular electronicsSimulation methods.Nanotechnology.620.1/1UM 6000rvkRoss Richard B.1958-1659765Mohanty Sanat S1659766MiAaPQMiAaPQMiAaPQBOOK9910811948403321Multiscale simulation methods for nanomaterials4014584UNINA