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Density functional theory : a practical introduction /
"Demonstrates how anyone in math, science, and engineering can master DFT calculations. Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfac...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Hoboken, N.J. :
Wiley,
©2009.
|
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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| 100 | 1 | |a Sholl, David S. | |
| 245 | 1 | 0 | |a Density functional theory : |b a practical introduction / |c David S. Sholl, Janice A. Steckel. |
| 260 | |a Hoboken, N.J. : |b Wiley, |c ©2009. | ||
| 300 | |a 1 online resource (xii, 238 pages) : |b illustrations | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
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| 347 | |a data file | ||
| 504 | |a Includes bibliographical references and index. | ||
| 505 | 0 | |a What Is Density Functional Theory? -- DFT Calculations for Simple Solids -- Nuts and Bolts of DFT Calculations -- DFT Calculations for Surfaces of Solids -- DFT Calculations of Vibrational Frequencies -- Calculating Rates of Chemical Processes Using Transition State Theory -- Equilibrium Phase Diagrams from Ab Initio Thermodynamics -- Electronic Structure and Magnetic Properties -- Ab Initio Molecular Dynamics -- Accuracy and Methods beyond "Standard" Calculations. | |
| 520 | |a "Demonstrates how anyone in math, science, and engineering can master DFT calculations. Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems"--Provided by publisher | ||
| 588 | 0 | |a Print version record. | |
| 590 | |a ProQuest Ebook Central |b Ebook Central Academic Complete | ||
| 650 | 0 | |a Density functionals. | |
| 650 | 0 | |a Mathematical physics. | |
| 650 | 0 | |a Quantum chemistry. | |
| 650 | 6 | |a Fonctionnelles densité. | |
| 650 | 6 | |a Physique mathématique. | |
| 650 | 6 | |a Chimie quantique. | |
| 650 | 7 | |a SCIENCE |x Waves & Wave Mechanics. |2 bisacsh | |
| 650 | 7 | |a Density functionals |2 fast | |
| 650 | 7 | |a Mathematical physics |2 fast | |
| 650 | 7 | |a Quantum chemistry |2 fast | |
| 650 | 7 | |a Dichtefunktionalformalismus |2 gnd | |
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| 650 | 1 | 7 | |a Kwantumchemie. |2 gtt |0 (NL-LeOCL)078641764 |
| 650 | 1 | 7 | |a Structuur-activiteit-relatie. |2 gtt |0 (NL-LeOCL)078679265 |
| 650 | 1 | 7 | |a Thermochemie. |2 gtt |0 (NL-LeOCL)078688906 |
| 650 | 1 | 7 | |a Density function theory. |2 gtt |0 (NL-LeOCL)121727084 |
| 650 | 1 | 7 | |a Hartree-Fock-benadering. |2 gtt |0 (NL-LeOCL)078530687 |
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| 655 | 7 | |a Academic theses. |2 lcgft | |
| 655 | 7 | |a Thèses et écrits académiques. |2 rvmgf | |
| 700 | 1 | |a Steckel, Janice A. | |
| 758 | |i has work: |a Density functional theory (Text) |1 https://id.oclc.org/worldcat/entity/E39PCFqHBGGyhyXFXQq4rGpvDy |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
| 776 | 0 | 8 | |i Print version: |a Sholl, David S. |t Density functional theory. |d Hoboken, N.J. : Wiley, ©2009 |z 9780470373170 |w (DLC) 2008038603 |w (OCoLC)245025462 |
| 856 | 4 | 0 | |u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=433786 |z Texto completo |
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