Item
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Poater i Teixidor, Jordi
Lenthe, Erik van Baerends, Evert Jan |
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| 2003 | |
| The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential | |
| application/pdf | |
| Poater, J., Van Lenthe, E., i Baerends, E.J. (2003). Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory. Journal of Chemical Physics, 118 (19), 8584-8593. Recuperat 23 març 2011, a http://link.aip.org/link/doi/10.1063/1.1567252 | |
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0021-9606 (versió paper) 1089-7690 (versió electrònica) |
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| http://hdl.handle.net/10256/3290 | |
| eng | |
| American Institute of Physics | |
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1567252 Articles publicats (D-Q) |
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| © Journal of Chemical Physics, 2003, vol. 118, núm. 19, p. 8584-8593 | |
| Tots els drets reservats | |
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Àtoms
Aproximació, Teoria de l’ Estructura molecular Funcional de densitat, Teoria del Mitjana (Estadística) Ressonància magnètica nuclear Approximation theory Atoms Average Density functionals Molecular structure Nuclear magnetic resonance |
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| Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
