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Journal Abstract Search

1188 related items for PubMed ID: 17581042

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  • 4. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers.
    Kanai Y, Wang X, Selloni A, Car R.
    J Chem Phys; 2006 Dec 21; 125(23):234104. PubMed ID: 17190544
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  • 9. Rung 3.5 density functionals.
    Janesko BG.
    J Chem Phys; 2010 Sep 14; 133(10):104103. PubMed ID: 20849160
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  • 12. Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
    Imamura Y, Otsuka T, Nakai H.
    J Comput Chem; 2007 Sep 14; 28(12):2067-74. PubMed ID: 17436256
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  • 16. The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.
    Ramírez-Solís A, Poteau R, Daudey JP.
    J Chem Phys; 2006 Jan 21; 124(3):034307. PubMed ID: 16438583
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  • 17. Binding energy curves from nonempirical density functionals. I. Covalent bonds in closed-shell and radical molecules.
    Ruzsinszky A, Perdew JP, Csonka GI.
    J Phys Chem A; 2005 Dec 08; 109(48):11006-14. PubMed ID: 16331944
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  • 18. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G, Musgrave CB.
    J Phys Chem A; 2007 Mar 01; 111(8):1554-61. PubMed ID: 17279730
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  • 19. Ab initio study including spin-orbit effects on the B-X transition of AgI.
    Ramirez-Solis A.
    J Chem Phys; 2004 Feb 01; 120(5):2319-24. PubMed ID: 15268370
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  • 20. Frozen density embedding with hybrid functionals.
    Laricchia S, Fabiano E, Della Sala F.
    J Chem Phys; 2010 Oct 28; 133(16):164111. PubMed ID: 21033779
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