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726 related items for PubMed ID: 19572689

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  • 3. Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry.
    Jiang W, Laury ML, Powell M, Wilson AK.
    J Chem Theory Comput; 2012 Nov 13; 8(11):4102-11. PubMed ID: 26605577
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  • 5. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
    Schultz NE, Zhao Y, Truhlar DG.
    J Phys Chem A; 2005 May 19; 109(19):4388-403. PubMed ID: 16833770
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  • 8. Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry.
    Laury ML, Wilson AK.
    J Chem Theory Comput; 2013 Sep 10; 9(9):3939-46. PubMed ID: 26592389
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  • 11. On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules.
    Ramírez-Solís A.
    J Chem Phys; 2007 Jun 14; 126(22):224105. PubMed ID: 17581042
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  • 12. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
    Khvostichenko D, Choi A, Boulatov R.
    J Phys Chem A; 2008 Apr 24; 112(16):3700-11. PubMed ID: 18348545
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  • 16. Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds.
    Liao MS, Watts JD, Huang MJ.
    J Comput Chem; 2006 Oct 24; 27(13):1577-92. PubMed ID: 16868988
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  • 18. Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals.
    Xu X, Truhlar DG.
    J Chem Theory Comput; 2012 Jan 10; 8(1):80-90. PubMed ID: 26592870
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  • 20. Double-hybrid density functional theory for excited electronic states of molecules.
    Grimme S, Neese F.
    J Chem Phys; 2007 Oct 21; 127(15):154116. PubMed ID: 17949141
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