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Journal Abstract Search

191 related items for PubMed ID: 16544343

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  • 3. New relativistic ANO basis sets for transition metal atoms.
    Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO.
    J Phys Chem A; 2005 Jul 28; 109(29):6575-9. PubMed ID: 16834004
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  • 5. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods.
    Balabanov NB, Peterson KA.
    J Chem Phys; 2006 Aug 21; 125(7):074110. PubMed ID: 16942325
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  • 6. Trends in covalency for d- and f-element metallocene dichlorides identified using chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory.
    Kozimor SA, Yang P, Batista ER, Boland KS, Burns CJ, Clark DL, Conradson SD, Martin RL, Wilkerson MP, Wolfsberg LE.
    J Am Chem Soc; 2009 Sep 02; 131(34):12125-36. PubMed ID: 19705913
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  • 7. Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems.
    Calaminici P, Janetzko F, Köster AM, Mejia-Olvera R, Zuniga-Gutierrez B.
    J Chem Phys; 2007 Jan 28; 126(4):044108. PubMed ID: 17286463
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  • 10. Metal-porphyrin orbital interactions in highly saddled low-spin iron(III) porphyrin complexes.
    Ohgo Y, Hoshino A, Okamura T, Uekusa H, Hashizume D, Ikezaki A, Nakamura M.
    Inorg Chem; 2007 Oct 01; 46(20):8193-207. PubMed ID: 17725347
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  • 11. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T, Grimme S.
    Acc Chem Res; 2008 Apr 01; 41(4):569-79. PubMed ID: 18324790
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  • 12. Adsorption of transition-metal atoms on boron nitride nanotube: a density-functional study.
    Wu X, Zeng XC.
    J Chem Phys; 2006 Jul 28; 125(4):44711. PubMed ID: 16942178
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  • 13. Density functionals and transition-metal atoms.
    Johnson ER, Dickson RM, Becke AD.
    J Chem Phys; 2007 May 14; 126(18):184104. PubMed ID: 17508789
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  • 15. Formation and calculations of the simple terminal triplet pnictinidene molecules N/MF(3), P/MF(3), and As/MF(3) (M = Ti, Zr, Hf).
    Wang X, Lyon JT, Andrews L.
    Inorg Chem; 2009 Jul 06; 48(13):6297-302. PubMed ID: 19402628
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  • 16. Effect of doped transition metal on reversible hydrogen release/uptake from NaAlH4.
    Liu J, Han Y, Ge Q.
    Chemistry; 2009 Jul 06; 15(7):1685-95. PubMed ID: 19115295
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  • 18. General trend for adsorbate-induced segregation of subsurface metal atoms in bimetallic surfaces.
    Menning CA, Chen JG.
    J Chem Phys; 2009 May 07; 130(17):174709. PubMed ID: 19425800
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  • 20. Relativistic heavy-atom effects on heavy-atom nuclear shieldings.
    Lantto P, Romero RH, Gómez SS, Aucar GA, Vaara J.
    J Chem Phys; 2006 Nov 14; 125(18):184113. PubMed ID: 17115744
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