These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

247 related articles for article (PubMed ID: 28421759)

  • 1. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?
    Brorsen KR; Yang Y; Pak MV; Hammes-Schiffer S
    J Phys Chem Lett; 2017 May; 8(9):2076-2081. PubMed ID: 28421759
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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; 109(19):4388-403. PubMed ID: 16833770
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Spin-dependent gradient correction for more accurate atomization energies of molecules.
    Constantin LA; Fabiano E; Della Sala F
    J Chem Phys; 2012 Nov; 137(19):194105. PubMed ID: 23181292
    [TBL] [Abstract][Full Text] [Related]  

  • 4. The limitations of Slater's element-dependent exchange functional from analytic density-functional theory.
    Zope RR; Dunlap BI
    J Chem Phys; 2006 Jan; 124(4):044107. PubMed ID: 16460149
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Energy vs. density on paths toward more exact density functionals.
    Kepp KP
    Phys Chem Chem Phys; 2018 Mar; 20(11):7538-7548. PubMed ID: 29488985
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions.
    Zhao Y; Truhlar DG
    J Chem Theory Comput; 2008 Nov; 4(11):1849-68. PubMed ID: 26620329
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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; 28(12):2067-74. PubMed ID: 17436256
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
    Zhang W; Truhlar DG; Tang M
    J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Density functional theory is straying from the path toward the exact functional.
    Medvedev MG; Bushmarinov IS; Sun J; Perdew JP; Lyssenko KA
    Science; 2017 Jan; 355(6320):49-52. PubMed ID: 28059761
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Towards improved local hybrid functionals by calibration of exchange-energy densities.
    Arbuznikov AV; Kaupp M
    J Chem Phys; 2014 Nov; 141(20):204101. PubMed ID: 25429927
    [TBL] [Abstract][Full Text] [Related]  

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

  • 12. Simple Modifications of the SCAN Meta-Generalized Gradient Approximation Functional.
    Mezei PD; Csonka GI; Kállay M
    J Chem Theory Comput; 2018 May; 14(5):2469-2479. PubMed ID: 29565589
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Workhorse semilocal density functional for condensed matter physics and quantum chemistry.
    Perdew JP; Ruzsinszky A; Csonka GI; Constantin LA; Sun J
    Phys Rev Lett; 2009 Jul; 103(2):026403. PubMed ID: 19659225
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions.
    Laricchia S; Fabiano E; Constantin LA; Della Sala F
    J Chem Theory Comput; 2011 Aug; 7(8):2439-51. PubMed ID: 26606618
    [TBL] [Abstract][Full Text] [Related]  

  • 15. The RPA Atomization Energy Puzzle.
    Ruzsinszky A; Perdew JP; Csonka GI
    J Chem Theory Comput; 2010 Jan; 6(1):127-34. PubMed ID: 26614325
    [TBL] [Abstract][Full Text] [Related]  

  • 16. A semiempirical generalized gradient approximation exchange-correlation functional.
    Keal TW; Tozer DJ
    J Chem Phys; 2004 Sep; 121(12):5654-60. PubMed ID: 15366989
    [TBL] [Abstract][Full Text] [Related]  

  • 17. The Elephant in the Room of Density Functional Theory Calculations.
    Jensen SR; Saha S; Flores-Livas JA; Huhn W; Blum V; Goedecker S; Frediani L
    J Phys Chem Lett; 2017 Apr; 8(7):1449-1457. PubMed ID: 28291362
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional.
    Perdew JP; Tao J; Staroverov VN; Scuseria GE
    J Chem Phys; 2004 Apr; 120(15):6898-911. PubMed ID: 15267588
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations.
    Mezei PD; Csonka GI; Kállay M
    J Chem Theory Comput; 2017 Oct; 13(10):4753-4764. PubMed ID: 28892613
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L.
    Luo S; Zhao Y; Truhlar DG
    J Phys Chem Lett; 2012 Oct; 3(20):2975-9. PubMed ID: 26292236
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 13.