000			06716cam a2200745Ka 4500
001			ocn746321019
003			OCoLC
005			20200709135906.0
006			m o d
007			cr cn|||||||||
008			110811s2011 nju ob 001 0 eng d
010			_z 2010028359
040			_aDG1 _beng _epn _cDG1 _dE7B _dN$T _dOCLCQ _dCDX _dYDXCP _dOCLCQ _dEBLCP _dOCLCO _dOCLCQ _dDEBSZ _dOCLCQ _dOCLCA _dUKDOC _dOCLCQ _dCOO _dOCLCQ _dDEBBG _dAZK
019			_a746598447 _a747412440 _a748370650 _a860500398 _a961547719 _a962639191
020			_a9780470930779 _q(electronic bk.)
020			_a0470930772 _q(electronic bk.)
020			_a9780470930762 _q(e-book)
020			_a0470930764 _q(e-book)
020			_a0470934727
020			_a9780470934722
020			_z9780470487884 _q(hardback)
020			_z9780470934722 _q(ePub)
020			_z0470487887
024	8		_a9786613203649
029	1		_aAU@ _b000047980827
029	1		_aAU@ _b000053280045
029	1		_aDEBSZ _b372700357
029	1		_aDEBSZ _b430992262
029	1		_aDKDLA _b820120-katalog:000571993
029	1		_aNZ1 _b13892715
029	1		_aNZ1 _b15341377
029	1		_aDEBBG _bBV043393347
035			_a(OCoLC)746321019 _z(OCoLC)746598447 _z(OCoLC)747412440 _z(OCoLC)748370650 _z(OCoLC)860500398 _z(OCoLC)961547719 _z(OCoLC)962639191
037			_a10.1002/9780470930779 _bWiley InterScience _nhttp://www3.interscience.wiley.com
050		4	_aTA418.9.N35 _bC6824 2011
072		7	_aSCI _x050000 _2bisacsh
072		7	_aTEC _x027000 _2bisacsh
082	0	4	_a620/.50285 _222
049			_aMAIN
245	0	0	_aComputational methods for large systems : _belectronic structure approaches for biotechnology and nanotechnology / _c[edited by] Jeffrey R. Reimers.
264		1	_aHoboken, N.J. : _bWiley, _c2011.
300			_a1 online resource
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_adata file _2rda
380			_aBibliography
505	0		_aFrontmatter -- DFT: The Basic Workhorse. Principles of Density Functional Theory: Equilibrium and Nonequilibrium Applications / Ferdinand Evers -- SIESTA: A Linear-Scaling Method for Density Functional Calculations / Julian D Gale -- Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications / Eric Bylaska, Kiril Tsemekhman, Niranjan Govind, Marat Valiev -- Higher-Accuracy Methods. Quantum Monte Carlo, Or, Solving the Many-Particle Schr̲dinger Equation Accurately While Retaining Favorable Scaling with System Size / Michael D Towler -- Coupled-Cluster Calculations for Large Molecular and Extended Systems / Karol Kowalski, Jeff R Hammond, Wibe A de Jong, Peng-Dong Fan, Marat Valiev, Dunyou Wang, Niranjan Govind -- Strongly Correlated Electrons: Renormalized Band Structure Theory and Quantum Chemical Methods / Liviu Hozoi, Peter Fulde -- More-Economical Methods. The Energy-Based Fragmentation Approach for Ab Initio Calculations of Large Systems / Wei Li, Weijie Hua, Tao Fang, Shuhua Li -- MNDO-Like Semiempirical Molecular Orbital Theory and Its Application to Large Systems / Timothy Clark, James J P Stewart -- Self-Consistent-Charge Density Functional Tight-Binding Method: An Efficient Approximation of Density Functional Theory / Marcus Elstner, Michael Gaus -- Introduction to Effective Low-Energy Hamiltonians in Condensed Matter Physics and Chemistry / Ben J Powell -- Advanced Applications. SIESTA: Properties and Applications / Michael J Ford -- Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations / Xin Li, Lung Wa Chung, Keiji Morokuma -- Computational Methods for Modeling Free-Radical Polymerization / Michelle L Coote, Ching Y Lin -- Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory / Hideo Sekino, Akihide Miyazaki, Jong-Won Song, Kimihiko Hirao -- Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles / Nicholas Valley, Lasse Jensen, Jochen Autschbach, George C Schatz -- Metal Surfaces and Interfaces: Properties from Density Functional Theory / Irene Yarovsky, Michelle J S Spencer, Ian K Snook -- Surface Chemistry and Catalysis from Ab Initio₆Based Multiscale Approaches / Catherine Stampfl, Simone Piccinin -- Molecular Spintronics / Woo Youn Kim, Kwang S Kim -- Calculating Molecular Conductance / Gemma C Solomon, Mark A Ratner -- Index.
520			_a"While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It's a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems."-- _cProvided by publisher.
520			_a"Provides a simple description of modern electronic-structure techniques. Shows what techniques are pertinent for particular problems in biotechnology and nanotechnology. Provides a balanced treatment of the topics that teaches strengths and weaknesses, appropriate and inappropriate methods. Provides confidence to calculators that their results are useful for predicting new effects and for interpreting newly presented problem scenarios - reference tool for industrial scientists who develop applications as well as a teaching aid for new graduate students in computational chemistry, physics, biochemistry, biotechnology, materials science and nanoscience"-- _cProvided by publisher.
504			_aIncludes bibliographical references and index.
588	0		_aPrint version record.
650		0	_aNanostructured materials _xComputer simulation.
650		0	_aNanotechnology _xData processing.
650		0	_aBiotechnology _xData processing.
650		0	_aElectronics _xMaterials _xComputer simulation.
650		7	_aSCIENCE _xNanoscience. _2bisacsh
650		7	_aTECHNOLOGY & ENGINEERING _xNanotechnology & MEMS. _2bisacsh
655		4	_aElectronic books.
700	1		_aReimers, Jeffrey R.
710	2		_aWiley InterScience (Online service)
776	0	8	_iPrint version: _tComputational methods for large systems. _dHoboken, N.J. : Wiley, 2011 _z9780470487884 _w(DLC) 2010028359 _w(OCoLC)460050001
856	4	0	_uhttps://doi.org/10.1002/9780470930779 _zWiley Online Library
994			_a92 _bDG1
999			_c522538 _d522473