LEADER 04060nam 2200733Ia 450 001 9910811948403321 005 20260115033903.0 010 $a9786611203849 010 $a9781281203847 010 $a128120384X 010 $a9780470191675 010 $a0470191678 010 $a9781615831739 010 $a1615831738 010 $a9780470191668 010 $a047019166X 035 $a(CKB)1000000000376115 035 $a(EBL)331568 035 $a(OCoLC)476131017 035 $a(SSID)ssj0000206814 035 $a(PQKBManifestationID)11180048 035 $a(PQKBTitleCode)TC0000206814 035 $a(PQKBWorkID)10237241 035 $a(PQKB)11486589 035 $a(MiAaPQ)EBC331568 035 $a(Au-PeEL)EBL331568 035 $a(CaPaEBR)ebr10225404 035 $a(CaONFJC)MIL120384 035 $a(FINmELB)ELB178956 035 $a(Perlego)2764991 035 $a(EXLCZ)991000000000376115 100 $a20070604d2008 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aMultiscale simulation methods for nanomaterials /$fedited by Richard B. Ross, Sanat Mohanty 205 $a1st ed. 210 $aHoboken, N.J. $cWiley-Interscience$dc2008 215 $a1 online resource (300 p.) 300 $aDescription based upon print version of record. 311 08$a9780470105283 311 08$a0470105283 320 $aIncludes bibliographical references and index. 327 $aMULTISCALE 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 327 $a6 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 327 $a12 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 330 $aThis 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 alte 606 $aMolecular electronics$xSimulation methods 606 $aNanotechnology 615 0$aMolecular electronics$xSimulation methods. 615 0$aNanotechnology. 676 $a620.1/1 686 $aUM 6000$2rvk 701 $aRoss$b Richard B.$f1958-$01659765 701 $aMohanty$b Sanat S$01659766 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910811948403321 996 $aMultiscale simulation methods for nanomaterials$94014584 997 $aUNINA