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Computational chemistry : reviews of current trends. Vol. 5 /
This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The corres...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Singapore ; London :
World Scientific,
©2000.
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| Colección: | Computational Chemistry: Reviews of Current Trends.
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| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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| 245 | 0 | 0 | |a Computational chemistry : |b reviews of current trends. Vol. 5 / |c editor, Jerzy Leszczynski. |
| 260 | |a Singapore ; |a London : |b World Scientific, |c ©2000. | ||
| 300 | |a 1 online resource (ix, 325 pages) : |b illustrations | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
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| 490 | 1 | |a Computational Chemistry: Reviews of Current Trends ; |v v. 5 | |
| 504 | |a Includes bibliographical references and index. | ||
| 588 | 0 | |a Print version record. | |
| 520 | |a This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrödinger. | ||
| 505 | 0 | |a 1. In search of the relationship between multiple solutions characterizing coupled-cluster theories / Piotr Piecuch and Karol Kowalski -- 2. Computational time-dependent two-electron theory and long-time propagators / Charles A. Weatherford -- 3. Self-consistent field theory of weakly bonded systems / Ermanno Gianinetti [and others] -- 4. Aromatic DNA base stacking and H-bonding / Jiri Sponer, Pavel Hobza and Jerzy Leszczynski -- 5. Direct ab initio dynamics methodology for modeling kinetics of biological systems / Thanh N. Truong and Dilip K. Maity -- 6. Molecular structure and vibrational ir spectra of fluoro, chloro and bromosubstituted methanes, silanes and germanes: an ab initio approach / Jozef S. Kwiatkowski and Jerzy Leszczynski. | |
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| 650 | 6 | |a Chimie |x Simulation par ordinateur. | |
| 650 | 7 | |a SCIENCE |x Chemistry |x Clinical. |2 bisacsh | |
| 650 | 7 | |a Chemistry |x Computer simulation |2 fast | |
| 650 | 7 | |a Chemistry |x Data processing |2 fast | |
| 700 | 1 | |a Leszczynski, Jerzy, |d 1949- | |
| 776 | 0 | 8 | |i Print version: |t Computational chemistry. |d Singapore ; London : World Scientific, ©2000 |z 9810243715 |w (OCoLC)49299440 |
| 830 | 0 | |a Computational Chemistry: Reviews of Current Trends. | |
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