Density functional theory : a practical introduction /
This work provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals who have never performed DFT calculations before. It includes worked examples and problems sets which will test the reader's ability to apply what they�...
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| Autor Principal: | |
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| Otros Autores: | |
| Formato: | Libro |
| Idioma: | English |
| Publicado: |
Hoboken, N.J. :
Wiley,
c2009.
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| Materias: | |
| Acceso en línea: | Tabla de contenido |
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| LEADER | 01945cam a2200337 a 4500 | ||
|---|---|---|---|
| 001 | EUN.eunm005607 | ||
| 005 | 20170403084105.0 | ||
| 008 | 080902s2009####njua#####b####001#0#eng## | ||
| 010 | |a 2008038603 | ||
| 020 | |a 9780470373170 (ISBN-13) | ||
| 020 | |a 0470373172 | ||
| 040 | |a DLC |b eng |c DLC |d BTCTA |d YDXCP |d OSU |d CDX |d C#P |d BWX |d HEBIS |d DEBBG |d UWW |d OCL |d EUM |d OCL |d DLC | ||
| 050 | 0 | 0 | |a QC20.7.D43 |b S55 2009 |
| 082 | 0 | 4 | |a 530.144 |2 21 |
| 082 | 0 | 0 | |a 530.14/4 |2 22 |
| 084 | |a UL 2000 |2 rvk | ||
| 084 | |a VE 5650 |2 rvk | ||
| 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 c2009. | ||
| 300 | |a xii, 238 p. : |b il. ; |c 25 cm. | ||
| 504 | |a Incluye referencias bibliográficas e índice. | ||
| 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 | 8 | |a This work provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals who have never performed DFT calculations before. It includes worked examples and problems sets which will test the reader's ability to apply what they've learned. | |
| 650 | 7 | |a Física. |2 unbist | |
| 650 | 7 | |a Física matemática. |2 unbist | |
| 653 | |a Funcionales de densidad | ||
| 653 | |a Química cuántica | ||
| 700 | 1 | |a Steckel, Janice A. | |
| 856 | 4 | 1 | |3 Tabla de contenido |u http://www.loc.gov/catdir/toc/ecip0827/2008038603.html |
| 859 | |a AR-BaUNS |b BIB. CENTRAL - Sector A |h 530.144 |i Sh74 |p 124697/014 | ||