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 *

218 related articles for article (PubMed ID: 17444730)

  • 1. Local and semilocal density functional computations for crystals of 1-alkyl-3-methyl-imidazolium salts.
    Del Pópolo MG; Pinilla C; Ballone P
    J Chem Phys; 2007 Apr; 126(14):144705. PubMed ID: 17444730
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Dispersion interactions in room-temperature ionic liquids: results from a non-empirical density functional.
    Kohanoff J; Pinilla C; Youngs TG; Artacho E; Soler JM
    J Chem Phys; 2011 Oct; 135(15):154505. PubMed ID: 22029322
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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; 125(23):234104. PubMed ID: 17190544
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Density, structure, and dynamics of water: the effect of van der Waals interactions.
    Wang J; Román-Pérez G; Soler JM; Artacho E; Fernández-Serra MV
    J Chem Phys; 2011 Jan; 134(2):024516. PubMed ID: 21241129
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Vibrational and thermodynamic properties of β-HMX: a first-principles investigation.
    Wu Z; Kalia RK; Nakano A; Vashishta P
    J Chem Phys; 2011 May; 134(20):204509. PubMed ID: 21639458
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes.
    Corminboeuf C
    Acc Chem Res; 2014 Nov; 47(11):3217-24. PubMed ID: 24655016
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies.
    Tao J; Tretiak S; Zhu JX
    J Chem Phys; 2008 Feb; 128(8):084110. PubMed ID: 18315036
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals.
    Pham TH; Ramprasad R; Nguyen HV
    J Chem Phys; 2016 Jun; 144(21):214905. PubMed ID: 27276968
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Structural evolution of amino acid crystals under stress from a non-empirical density functional.
    Sabatini R; Küçükbenli E; Kolb B; Thonhauser T; de Gironcoli S
    J Phys Condens Matter; 2012 Oct; 24(42):424209. PubMed ID: 23032667
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions.
    Shimojo F; Wu Z; Nakano A; Kalia RK; Vashishta P
    J Chem Phys; 2010 Mar; 132(9):094106. PubMed ID: 20210388
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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; 109(48):11015-21. PubMed ID: 16331945
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
    Grimme S
    J Comput Chem; 2006 Nov; 27(15):1787-99. PubMed ID: 16955487
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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; 122(11):114102. PubMed ID: 15836196
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Revisiting ether-derivatized imidazolium-based ionic liquids.
    Fei Z; Ang WH; Zhao D; Scopelliti R; Zvereva EE; Katsyuba SA; Dyson PJ
    J Phys Chem B; 2007 Aug; 111(34):10095-108. PubMed ID: 17676796
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Energy ranking of molecular crystals using density functional theory calculations and an empirical van der waals correction.
    Neumann MA; Perrin MA
    J Phys Chem B; 2005 Aug; 109(32):15531-41. PubMed ID: 16852970
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio thermodynamics and phase diagram of solid magnesium: a comparison of the LDA and GGA.
    Mehta S; Price GD; Alfè D
    J Chem Phys; 2006 Nov; 125(19):194507. PubMed ID: 17129123
    [TBL] [Abstract][Full Text] [Related]  

  • 17. How critical are the van der Waals interactions in polymer crystals?
    Liu CS; Pilania G; Wang C; Ramprasad R
    J Phys Chem A; 2012 Sep; 116(37):9347-52. PubMed ID: 22937808
    [TBL] [Abstract][Full Text] [Related]  

  • 18. The AM05 density functional applied to solids.
    Mattsson AE; Armiento R; Paier J; Kresse G; Wills JM; Mattsson TR
    J Chem Phys; 2008 Feb; 128(8):084714. PubMed ID: 18315079
    [TBL] [Abstract][Full Text] [Related]  

  • 19. London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes.
    Gerber IC; Angyán JG
    J Chem Phys; 2007 Jan; 126(4):044103. PubMed ID: 17286458
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters.
    Banerjee A; Chakrabarti A; Ghanty TK
    J Chem Phys; 2007 Oct; 127(13):134103. PubMed ID: 17919007
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.