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06716cam a2200745Ka 4500 |
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20200709135906.0 |
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| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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110811s2011 nju ob 001 0 eng d |
| 010 ## - LIBRARY OF CONGRESS CONTROL NUMBER |
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2010028359 |
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eng |
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pn |
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746598447 |
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747412440 |
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748370650 |
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860500398 |
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961547719 |
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962639191 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
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| International Standard Book Number |
9780470930779 |
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(electronic bk.) |
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0470930772 |
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(electronic bk.) |
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9780470930762 |
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(e-book) |
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0470930764 |
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(e-book) |
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0470934727 |
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9780470934722 |
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9780470487884 |
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(hardback) |
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9780470934722 |
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(ePub) |
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0470487887 |
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9786613203649 |
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000047980827 |
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000053280045 |
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(OCoLC)746321019 |
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(OCoLC)746598447 |
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(OCoLC)747412440 |
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(OCoLC)748370650 |
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(OCoLC)860500398 |
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(OCoLC)961547719 |
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(OCoLC)962639191 |
| 037 ## - |
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10.1002/9780470930779 |
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Wiley InterScience |
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http://www3.interscience.wiley.com |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER |
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TA418.9.N35 |
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C6824 2011 |
| 072 #7 - |
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SCI |
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050000 |
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bisacsh |
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TEC |
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027000 |
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| 082 04 - |
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| Classification number |
620/.50285 |
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22 |
| 049 ## - |
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MAIN |
| 245 00 - TITLE STATEMENT |
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| Title |
Computational methods for large systems : |
| Remainder of title |
electronic structure approaches for biotechnology and nanotechnology / |
| Statement of responsibility, etc |
[edited by] Jeffrey R. Reimers. |
| 300 ## - PHYSICAL DESCRIPTION |
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| Extent |
1 online resource |
| 505 0# - |
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| Formatted contents note |
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. |
| 650 #0 - |
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| Topical term or geographic name as entry element |
Nanostructured materials |
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| Topical term or geographic name as entry element |
Nanotechnology |
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| Topical term or geographic name as entry element |
Biotechnology |
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Electronics |
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| Topical term or geographic name as entry element |
SCIENCE |
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| Topical term or geographic name as entry element |
TECHNOLOGY & ENGINEERING |
| 700 1# - |
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| Personal name |
Reimers, Jeffrey R. |
| 710 2# - |
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| Corporate name or jurisdiction name as entry element |
Wiley InterScience (Online service) |
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| Uniform Resource Identifier |
https://doi.org/10.1002/9780470930779 |
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Hoboken, N.J. : |
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Wiley, |
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2011. |
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text |
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txt |
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rdacontent |
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computer |
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rdamedia |
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online resource |
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cr |
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rdacarrier |
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data file |
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rda |
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Bibliography |
| 520 ## - |
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"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."-- |
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Provided by publisher. |
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"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"-- |
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Provided by publisher. |
| 504 ## - |
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Includes bibliographical references and index. |
| 588 0# - |
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Print version record. |
| 650 #0 - |
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Computer simulation. |
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Data processing. |
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Data processing. |
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Materials |
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Computer simulation. |
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Nanoscience. |
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bisacsh |
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Nanotechnology & MEMS. |
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bisacsh |
| 655 #4 - |
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Electronic books. |
| 776 08 - |
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Print version: |
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Computational methods for large systems. |
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Hoboken, N.J. : Wiley, 2011 |
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9780470487884 |
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(DLC) 2010028359 |
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(OCoLC)460050001 |
| 856 40 - |
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Wiley Online Library |
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92 |
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DG1 |
