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110811s2011 nju ob 001 0 eng d
20220506183411.3
(NhCcYBP)5d50d7e5b45a4165915fe73ab9482d3f9780470930779
1wileyeba9780470930779
NhCcYBP
eng
NhCcYBP
9780470930779
0470930772
(electronic bk.)
9780470930762
(e-book)
0470930764
(e-book)
0470934727
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9781283203647
9786613203649
6613203645
9780470487884
(hardback)
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(ePub)
0470487887
9786613203649
10.1002/9780470930779
Wiley InterScience
http://www3.interscience.wiley.com
TA418.9.N35
C6824 2011
620/.50285
22
Computational methods for large systems :
electronic structure approaches for biotechnology and nanotechnology /
[edited by] Jeffrey R. Reimers.
Hoboken, N.J. :
Wiley,
2011.
1 online resource
text
txt
rdacontent
computer
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rdamedia
online resource
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Frontmatter -- 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.
"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."--
Provided by publisher
"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"--
Provided by publisher
Includes bibliographical references and index.
Print version record.
English.
Wiley EBA
Nanostructured materials
Computer simulation.
Nanotechnology
Data processing.
Biotechnology
Data processing.
Electronics
Materials
Computer simulation.
Reimers, Jeffrey R.
WILEYEBA
Print version:
Computational methods for large systems.
Hoboken, N.J. : Wiley, 2011
9780470487884
(DLC) 2010028359
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