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Journal Abstract Search

493 related items for PubMed ID: 16868988

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  • 23. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
    Yang K, Peverati R, Truhlar DG, Valero R.
    J Chem Phys; 2011 Jul 28; 135(4):044118. PubMed ID: 21806101
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  • 24. Semiempirical hybrid density functional with perturbative second-order correlation.
    Grimme S.
    J Chem Phys; 2006 Jan 21; 124(3):034108. PubMed ID: 16438568
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  • 25. From local hybrid functionals to "localized local hybrid" potentials: formalism and thermochemical tests.
    Arbuznikov AV, Kaupp M, Bahmann H.
    J Chem Phys; 2006 May 28; 124(20):204102. PubMed ID: 16774314
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  • 27. Spin states in polynuclear clusters: the [Fe2O2] core of the methane monooxygenase active site.
    Herrmann C, Yu L, Reiher M.
    J Comput Chem; 2006 Sep 28; 27(12):1223-39. PubMed ID: 16764020
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  • 32. The role of exact exchange in the description of Cu(2+)-(H(2)O)(n) (n = 1-6) complexes by means of DFT methods.
    Rios-Font R, Sodupe M, Rodríguez-Santiago L, Taylor PR.
    J Phys Chem A; 2010 Oct 14; 114(40):10857-63. PubMed ID: 20849102
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  • 34. How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals.
    Simón L, Goodman JM.
    Org Biomol Chem; 2011 Feb 07; 9(3):689-700. PubMed ID: 20976314
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  • 35. Simulation of heme using DFT + U: a step toward accurate spin-state energetics.
    Scherlis DA, Cococcioni M, Sit P, Marzari N.
    J Phys Chem B; 2007 Jun 28; 111(25):7384-91. PubMed ID: 17547444
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  • 36. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.
    Goerigk L, Grimme S.
    Phys Chem Chem Phys; 2011 Apr 14; 13(14):6670-88. PubMed ID: 21384027
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  • 40. The Performance of Density Functionals for Sulfate-Water Clusters.
    Mardirossian N, Lambrecht DS, McCaslin L, Xantheas SS, Head-Gordon M.
    J Chem Theory Comput; 2013 Mar 12; 9(3):1368-80. PubMed ID: 26587599
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