Density Functional Methods in Chemistry -
-35% koodilla BOOKS
Toimitus 28-34 arkipäivässä
30 päivän palautusoikeus
Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organ ... Täydellinen kuvaus
Saatat myös pitää
TOP
The Demon-Haunted World: Science as a Candle in the Dark
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
The Art of Uncertainty: How to Navigate Chance, Ignorance, Risk and Luck
-35% koodilla BOOKS
Loppu
TOP
Heart Rate Variability: Science and Strategies for Peak Performance
Marco Altini, Sylvain Laborde, Dan Plews, Emma Mosley
-35% koodilla BOOKS
Loppu
TOP
Many Faces, One Purpose: A Manager's Handbook on Women in Firefighting
U. S. Fire Administration, Homeland Security
-35% koodilla BOOKS
Loppu
TOP
Thinking in Systems: International Bestseller
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
The Gulf Moment: Arab Relations Since 2011
Florence Gaub, U. S. Army War College, Strategic Studies Institute
-35% koodilla BOOKS
Loppu
TOP
Introduction to Algorithms
Ronald L. Rivest, Charles E. Leiserson, Clifford Stein, Thomas H. Cormen
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
Skin in the Game: Hidden Asymmetries in Daily Life
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
101 Things I Learned in Architecture School
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
Dinosaurs and Prehistoric Life: The Definitive Visual Guide to Prehistoric Animals
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
Worth Dying For: The Power and Politics of Flags
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
Crossing Borders: About the birth of the Consortium of European Research Libraries, the organisation's early years and its path to maturity, spanning the period from the late twentieth century to the first decades of the twenty-first century
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
The Code Book: The Science of Secrecy from Ancient Egypt to Quantum Cryptography
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
Only Dull People Are Brilliant at Breakfast
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
Playing It by the Book: Printed and Manuscript Book Games in Early Modern Europe
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
International Economics: Theory and Policy, Global Edition
Paul Krugman, Maurice Obstfeld, Marc Melitz
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
The Dictionary of Obscure Sorrows
-35% koodilla BOOKS
Toimittajalla varastossa
TOP
The Unaccountability Machine: Why Big Systems Make Terrible Decisions
-35% koodilla BOOKS
Toimittajalla varastossa
Kuvaus
Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organo-metallic molecules, metallic clus ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition al ab initio methods, especially when compared with correlated ab initio methods.
Lisätietoja
| Julkaisija | Springer New York |
|---|---|
| Julkaisuvuosi | 1991 |
| Kannen tyyppi | Kovakantinen |
| EAN | 9780387975122 |