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939 related items for PubMed ID: 17190544

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  • 3. 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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  • 4. Test of a nonempirical density functional: short-range part of the van der Waals interaction in rare-gas dimers.
    Tao J, Perdew JP.
    J Chem Phys; 2005 Mar 15; 122(11):114102. PubMed ID: 15836196
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  • 5. 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
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  • 6. Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations.
    Kanai Y, Takeuchi N.
    J Chem Phys; 2009 Dec 07; 131(21):214708. PubMed ID: 19968361
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  • 9. Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional.
    Perdew JP, Tao J, Staroverov VN, Scuseria GE.
    J Chem Phys; 2004 Apr 15; 120(15):6898-911. PubMed ID: 15267588
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  • 10. 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 15; 28(12):2067-74. PubMed ID: 17436256
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  • 12. The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set.
    Paier J, Hirschl R, Marsman M, Kresse G.
    J Chem Phys; 2005 Jun 15; 122(23):234102. PubMed ID: 16008425
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  • 13. Binding energy curves from nonempirical density functionals II. van der Waals bonds in rare-gas and alkaline-earth diatomics.
    Ruzsinszky A, Perdew JP, Csonka GI.
    J Phys Chem A; 2005 Dec 08; 109(48):11015-21. PubMed ID: 16331945
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  • 14. Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.
    Janthon P, Luo SA, Kozlov SM, Viñes F, Limtrakul J, Truhlar DG, Illas F.
    J Chem Theory Comput; 2014 Sep 09; 10(9):3832-9. PubMed ID: 26588528
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  • 15. 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
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  • 16. 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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  • 17. 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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  • 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. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A, Poteau R, Vela A, Daudey JP.
    J Chem Phys; 2005 Apr 22; 122(16):164306. PubMed ID: 15945683
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  • 20. Density functional study of CO and NO adsorption on Ni-doped MgO(100).
    Valero R, Gomes JR, Truhlar DG, Illas F.
    J Chem Phys; 2010 Mar 14; 132(10):104701. PubMed ID: 20232978
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