Cargando…
Recent developments and applications of modern density functional theory /
The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and pr...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Amsterdam ; New York :
Elsevier,
1996.
|
| Colección: | Theoretical and computational chemistry ;
4. |
| Temas: | |
| Acceso en línea: | Texto completo Texto completo |
MARC
| LEADER | 00000cam a2200000 a 4500 | ||
|---|---|---|---|
| 001 | SCIDIR_ocn162130782 | ||
| 003 | OCoLC | ||
| 005 | 20231117014842.0 | ||
| 006 | m o d | ||
| 007 | cr cn||||||||| | ||
| 008 | 070802s1996 ne a ob 001 0 eng d | ||
| 040 | |a OPELS |b eng |e pn |c OPELS |d OKU |d N$T |d IDEBK |d OCLCQ |d OPELS |d OCLCQ |d OCLCO |d OCLCQ |d OCLCF |d YDXCP |d OCLCQ |d E7B |d OCLCQ |d DEBSZ |d STF |d D6H |d NLE |d OCLCO |d OCLCQ |d UKMGB |d OCLCO |d OCLCA |d LEAUB |d OL$ |d OCLCO |d OCLCQ |d OCLCO |d NLW |d OCLCO |d COM |d OCLCO |d OCLCQ | ||
| 015 | |a GBB738815 |2 bnb | ||
| 016 | 7 | |a 017548890 |2 Uk | |
| 019 | |a 310369463 |a 646763440 |a 1035710691 | ||
| 020 | |a 9780444824042 | ||
| 020 | |a 0444824049 | ||
| 020 | |a 9780080540399 |q (electronic bk.) | ||
| 020 | |a 0080540392 |q (electronic bk.) | ||
| 035 | |a (OCoLC)162130782 |z (OCoLC)310369463 |z (OCoLC)646763440 |z (OCoLC)1035710691 | ||
| 050 | 4 | |a QD462.6.D45 |b R44 1996eb | |
| 072 | 7 | |a SCI |x 013050 |2 bisacsh | |
| 082 | 0 | 4 | |a 541.2/8 |2 22 |
| 245 | 0 | 0 | |a Recent developments and applications of modern density functional theory / |c edited by J.M. Seminario. |
| 260 | |a Amsterdam ; |a New York : |b Elsevier, |c 1996. | ||
| 300 | |a 1 online resource (xxiv, 838 pages) : |b illustrations | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a Theoretical and computational chemistry ; |v 4 | |
| 504 | |a Includes bibliographical references and index. | ||
| 505 | 0 | |a Elementary concepts in density functional theory / Mel Levy -- Explicit density functionals for the energy by means of Pad�e approximants to local-scaling transformations / Eduardo V. Lude�na, Roberto L�opez-Boada and Ramiro Pino -- Inhomogeneous electron gas : transcending semiclassical Thomas-Fermi-Dirac method / N.H. March -- An introduction to high-precision computational methods for simple atomic and molecular systems / Frank C. Sanders -- Density functional theory in the classical domain / J.K. Percus -- Density functional theory, the exchange hole, and the molecular bond / Matthias Ernzerhof, Kieron Burke and John P. Perdew -- Nonlocal weighted density approximation to exchange, correlation and kinetic energy in density functional theory / J.A. Alonso and N.A. Cordero -- Generalized gradient approximations to density functional theory : comparison with exact results / Claudia Filippi, Xavier Gonze and C.J. Umrigar -- On degeneracy, near-degeneracy and density functional theory / A. Savin -- A simple method of removing spin contamination from unrestricted Kohn-Sham density functional calculations / Alexander A. Ovchinnikov, Charles F. Bender and Jan K. �abanowski -- Time-dependent density functional response theory of molecular systems : theory, computational methods, and functionals / Mark E. Casida -- Advances in methodologies for linear-scaling density functional calculations / Benny G. Johnson, Christopher A. White, Qiming Zhang, Bin Chen, Richard L. Graham, Peter M.W. Gill and Martin Head-Gordon -- A divide-and-conquer implementation of the linear combination of gaussian-type orbitals density functional (LCGTO-DF) method / Alain St-Amant, Sor Koon Goh and Roger T. Gallant -- The Douglas-Kroll-Hess approach to relativistic density functional theory : methodological aspects and applications to metal complexes and clusters / N. R�osch, S. Kr�uger, M. Mayer and V.A. Nasluzov -- Adsorption complexes on oxides : density functional model cluster studies / K.M. Neyman, G. Pacchioni and N. R�osch -- Density functional theory as a tool in studying catalytic processes / Ewa Broclawik, Rajappan Vetrivel and Akira Miyamoto -- DFT study of nickel : towards the MD simulation of the nickel-water interface / Perla B. Balbuena and Jorge M. Seminario -- Systematic model chemistries based on density functional theory : comparison with traditional models and with experiment / Michael J. Frisch, Gary W. Trucks and James R. Cheeseman -- Computing transition state structures with density functional theory methods / Branko S. Jursic -- Density functional theory as a tool for the prediction of the properties in molecules with biological and pharmacological significance / Marcella Belcastro, Tiziana Marino, Tzonka Mineva, Nino Russo, Emilia Sicilia and Marirosa Toscano -- Density-functional theory concepts and techniques for studying molecular charge distributions and related properties / Paul Geerlings, Frank De Proft and Jan M.L. Martin -- Density functional calculations of heats of reaction / Peter Politzer, John J.M. Wiener and Jorge M. Seminario. | |
| 520 | |a The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT. The scope of the 22 chapters in this book amply testifies to this. | ||
| 588 | 0 | |a Print version record. | |
| 650 | 0 | |a Density functionals. | |
| 650 | 0 | |a Quantum chemistry. | |
| 650 | 0 | |a Electronic structure. | |
| 650 | 6 | |a Fonctionnelles densit�e. |0 (CaQQLa)201-0190021 | |
| 650 | 6 | |a Chimie quantique. |0 (CaQQLa)201-0045730 | |
| 650 | 6 | |a Structure �electronique. |0 (CaQQLa)201-0118682 | |
| 650 | 7 | |a SCIENCE |x Chemistry |x Physical & Theoretical. |2 bisacsh | |
| 650 | 7 | |a Density functionals. |2 fast |0 (OCoLC)fst00890362 | |
| 650 | 7 | |a Electronic structure. |2 fast |0 (OCoLC)fst00907474 | |
| 650 | 7 | |a Quantum chemistry. |2 fast |0 (OCoLC)fst01085086 | |
| 650 | 7 | |a Aufsatzsammlung |2 gnd |0 (DE-588)4143413-4 | |
| 650 | 7 | |a Dichtefunktionalformalismus |2 gnd |0 (DE-588)4258514-4 | |
| 650 | 7 | |a Fonctionnelles densit�e. |2 ram | |
| 650 | 7 | |a Chimie quantique. |2 ram | |
| 650 | 7 | |a Structure �electronique. |2 ram | |
| 700 | 1 | |a Seminario, J. M. | |
| 776 | 0 | 8 | |i Print version: |t Recent developments and applications of modern density functional theory. |d Amsterdam ; New York : Elsevier, 1996 |z 0444824049 |z 9780444824042 |w (DLC) 96037345 |w (OCoLC)35848933 |
| 830 | 0 | |a Theoretical and computational chemistry ; |v 4. | |
| 856 | 4 | 0 | |u https://sciencedirect.uam.elogim.com/science/book/9780444824042 |z Texto completo |
| 856 | 4 | 0 | |u https://sciencedirect.uam.elogim.com/science/bookseries/13807323/4 |z Texto completo |