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001			14877610
003			I11T
005			20161123111746.0
008			070604s2008 njuaf b 001 0 eng
010			_a 2007023227
020			_a9780470105283 (cloth)
020			_a0470105283 (cloth)
035			_a(OCoLC)ocn140108251
040			_aDLC _cDLC _dBTCTA _dBAKER _dC#P _dYDXCP _dIXA _dSOI _dDEBBG _dDLC
050	0	0	_aTK7874.8 _b.M85 2008
082	0	0	_a620.1/1 _222
084			_aUM 6000 _2rvk
245	0	0	_aMultiscale simulation methods for nanomaterials / _cedited by Richard B. Ross, Sanat Mohanty.
260			_aHoboken, N.J. : _bWiley-Interscience, _cc2008.
300			_axiv, 275 p., [8] p. of plates : _bill. (some col.) ; _c25 cm.
504			_aIncludes bibliographical references and index.
505	0		_aOverview of multiscale simulation methods for materials / Sanat Mohanty and Richard B. Ross -- Influence of water and fatty acid molecules on quantum photoinduced electron tunneling in self-assembled photosynthetic centers of minimal protocells / A. Tamulis ... [et al.] -- Optimizing the electronic properties of carbon nanotubes using amphoteric doping / Bobby G. Sumpter and Vincent Meunier -- Using order and nanoconfinement to tailor semiconducting polymers: a combined experimental and multiscale computational study / Michael L. Drummond ... [et al.] -- Coarse grained-to-atomistic mapping algorithm: a tool for multiscale simulations / Steven O. Nielsen ... [et al.] -- Microscopic insights into the dynamics of protein-solvent mixtures / Taner E. Dirama and Gustavo A. Carri -- Mesoscale simulations of surface-modified nanospheres in solvents / Sanat Mohanty -- Fixing interatomic potentials using multiscale modeling: ad hoc schemes for coupling atomic and continuum simulations / Clifford W. Padgett ... [et al.] -- Fully analytic implementation of density functional theory for efficient calculations on large molecules / Rajendra R. Zope and Brett I. Dunlap -- Aluminum nanoparticles: accurate potential energy functions and physical properties / Nathan E. Schultz ... [et al.] -- Large-scale Monte Carlo simulations for aggregation, self-assembly, and phase equilibria / Jake L. Rafferty ... [et al.] -- New QM/MM models for multiscale simulation of phosphoryl transfer reactions in solution / Kwangho Nam, Jiali Gao and Darrin M. York -- Modeling the thermal decomposition of large molecules and nanostructures / Marc R. Nyden, Stanislav I. Stoliarov and Vadim D. Knyazev -- Predicting dynamic mesoscale structure of commercially relevant surfactant solutions / Fiona Case.
650		0	_aMolecular electronics _xSimulation methods.
650		0	_aNanotechnology.
700	1		_aRoss, Richard B., _d1958-
700	1		_aMohanty, Sanat S.
856	4	1	_3Table of contents only _uhttp://www.loc.gov/catdir/toc/ecip0719/2007023227.html
856	4	2	_3Publisher description _uhttp://www.loc.gov/catdir/enhancements/fy0739/2007023227-d.html
856	4	2	_3Contributor biographical information _uhttp://www.loc.gov/catdir/enhancements/fy0806/2007023227-b.html
906			_a7 _bcbc _corignew _d1 _eecip _f20 _gy-gencatlg
942			_2udc _cBK
999			_c18956 _d18956