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|a (OCoLC)560447857
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|a QD462.6.D45
|b R433 2002eb
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| 049 |
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|a HCDD
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| 245 |
0 |
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|a Recent advances in density functional methods.
|n Part III /
|c edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci.
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| 260 |
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|a Singapore ;
|a River Edge, N.J. :
|b World Scientific,
|c 2002.
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| 300 |
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|a 1 online resource (ix, 421 pages) :
|b illustrations
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| 336 |
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|a text
|b txt
|2 rdacontent
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| 337 |
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|a computer
|b c
|2 rdamedia
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| 338 |
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|a online resource
|b cr
|2 rdacarrier
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| 490 |
1 |
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|a Recent advances in computational chemistry ;
|v v. 1
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| 504 |
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|a Includes bibliographical references and index.
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| 588 |
0 |
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|a Print version record.
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| 505 |
0 |
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|a 1. Theoretical study of the transition-metal silonyl complexes M-SiO and M-(SiO)2: M = Cu, Ag, or Au / M.E. Alikhani and D. Mandelbaum -- 2. Local relaxation for Mn2+ and Fe3+ impurities in fluoroperovskites: Density functional study / M.T. Barriuso, J.A. Aramburu and M. Moreno -- 3. Theoretical exploration of single and multi state femtosecond nuclear dynamics of small metallic clusters using the DF method / V. Bonacic-Koutecky [and others] -- 4. Applications of density functional theory in solid state chemistry / S.T. Bromley [and others] -- 5. A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory / K. Burke, M. Petersilka and E.K.U. Gross -- Calculation of vertical ionization potentials using a density functional total-energy difference approach / G. Cavigliasso and D.P. Chong -- 7. On the calculation of ionization energies within density functional theory / H. Chermette, S. Joanteguy and G. Pfister-Guillouzo -- 8. Modeling molecular magnetism using DFT / I. Ciofini, C.A. Daul and A. Bencini -- 9. Conceptual and computational DFT as a chemist's tool / P. Geerlings and F. De Proft -- 10. Local density approach to real-space multiple-scattering calculations of inner-shell photoabsorption cross sections for clusters / D.L. Foulis, R.F. Pettifer and V.L. Jennings -- 11. Ab initio calculations of elastic properties of solids and applications / M. Hebbache -- 12. Structural and magnetic properties of model spin probes in aqueous solution: An application of recent developments in density functional theory and in the polarizable continuum model / R. Improta and V. Barone -- 13. First principles pseudopotential calculation of the magnetic properties of low-dimensional iron systems / J. Izquierdo [and others] -- 14. Correlation energy for isoelectronic series of atoms by the line integral method / V.V. Karasiev, E.V. Ludena and E. Valderrama -- 15. Conditions for cluster assembled solids / L.M. Molina [and others] -- Theory for a single excited state differential virial theorem / A. Nagy -- 17. Studies of the nonadditive kinetic energy functional and the coupling between electronic and geometrical structures / R.F. Nalewajski -- 18. First-principles calculation of multiplets of transition-metal ions in crystals based on density functional method / K. Ogasawara [and others] -- 19. Correlated multideterminantal potential energy curves for diatomic molecules with one valence-bond pair / E. San-Fabian, L.P. Abia and J.M. Perez-Jorda -- 20. The description of the photoionization process by the B-spline density functional method / M. Stener and P. Decleva -- 21. DFT calculations of redox potentials of disulfide compounds directed against retroviral zinc fingers / I.A. Topol [and others] -- 22. Prediction of the structural and electronic properties of polymeric systems / M.E. Vaschetto [and others] -- 23. Chemical shifts and coupling shifts of the stretch vibrations of CO on Cu(100) / R.L.C. Wang and H.J. Kreuzer -- 24. Spin-densities in charge-transfer complexes derived from DFT calculations using an orbital-free embedding scheme for interacting subsystems / T.A. Wesolowski and J. Weber -- 25. Hydroxyl radical reactions in biological media / S.D. Wetmore [and others].
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| 520 |
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|a In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W. Kohn. The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.
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| 650 |
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|a Density functionals.
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| 650 |
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|a Quantum chemistry.
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| 650 |
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|a Electronic structure.
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| 650 |
|
7 |
|a Density functionals
|2 fast
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| 650 |
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7 |
|a Electronic structure
|2 fast
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| 650 |
|
7 |
|a Quantum chemistry
|2 fast
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| 700 |
1 |
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|a Barone, Vincenzo,
|d 1964-
|1 https://id.oclc.org/worldcat/entity/E39PBJg8GGkQqByxtG788rDg8C
|
| 700 |
1 |
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|a Bencini, Alessandro,
|d 1951-
|1 https://id.oclc.org/worldcat/entity/E39PCjvFP9RdJDfCgbkKdMqrYP
|
| 700 |
1 |
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|a Fantucci, Piercarlo.
|
| 758 |
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|i has work:
|a Recent advances in density functional methods Pt. III (Text)
|1 https://id.oclc.org/worldcat/entity/E39PCH6h4Vg8jPCpW4rgbpkT6q
|4 https://id.oclc.org/worldcat/ontology/hasWork
|
| 776 |
0 |
8 |
|i Print version:
|z 9789810248253
|
| 830 |
|
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|a Recent advances in computational chemistry ;
|v v. 1.
|
| 856 |
4 |
0 |
|u https://ebookcentral.proquest.com/lib/holycrosscollege-ebooks/detail.action?docID=1679422
|y Click for online access
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| 903 |
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|a EBC-AC
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| 994 |
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|a 92
|b HCD
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