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525 related items for PubMed ID: 18532801

  • 1. Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound.
    Zhao Y, Truhlar DG.
    J Chem Phys; 2008 May 14; 128(18):184109. PubMed ID: 18532801
    [Abstract] [Full Text] [Related]

  • 2. Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional.
    Vela A, Medel V, Trickey SB.
    J Chem Phys; 2009 Jun 28; 130(24):244103. PubMed ID: 19566138
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  • 4. Regularized Gradient Expansion for Atoms, Molecules, and Solids.
    Ruzsinszky A, Csonka GI, Scuseria GE.
    J Chem Theory Comput; 2009 Apr 14; 5(4):763-9. PubMed ID: 26609581
    [Abstract] [Full Text] [Related]

  • 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
    [Abstract] [Full Text] [Related]

  • 6. Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.
    Perdew JP, Ruzsinszky A, Tao J, Staroverov VN, Scuseria GE, Csonka GI.
    J Chem Phys; 2005 Aug 08; 123(6):62201. PubMed ID: 16122287
    [Abstract] [Full Text] [Related]

  • 7. 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. Density functionals for inorganometallic and organometallic chemistry.
    Schultz NE, Zhao Y, Truhlar DG.
    J Phys Chem A; 2005 Dec 15; 109(49):11127-43. PubMed ID: 16331896
    [Abstract] [Full Text] [Related]

  • 10. A semiempirical generalized gradient approximation exchange-correlation functional.
    Keal TW, Tozer DJ.
    J Chem Phys; 2004 Sep 22; 121(12):5654-60. PubMed ID: 15366989
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  • 12. Spin-dependent gradient correction for more accurate atomization energies of molecules.
    Constantin LA, Fabiano E, Della Sala F.
    J Chem Phys; 2012 Nov 21; 137(19):194105. PubMed ID: 23181292
    [Abstract] [Full Text] [Related]

  • 13. Assessing the performance of the recent meta-GGA density functionals for describing the lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals.
    Jana S, Sharma K, Samal P.
    J Chem Phys; 2018 Oct 28; 149(16):164703. PubMed ID: 30384757
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  • 15. Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies.
    Tao J, Tretiak S, Zhu JX.
    J Chem Phys; 2008 Feb 28; 128(8):084110. PubMed ID: 18315036
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  • 18. How tight is the Lieb-Oxford bound?
    Odashima MM, Capelle K.
    J Chem Phys; 2007 Aug 07; 127(5):054106. PubMed ID: 17688333
    [Abstract] [Full Text] [Related]

  • 19. 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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