BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

229 related articles for article (PubMed ID: 21598273)

  • 1. Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets.
    Laury ML; Boesch SE; Haken I; Sinha P; Wheeler RA; Wilson AK
    J Comput Chem; 2011 Aug; 32(11):2339-47. PubMed ID: 21598273
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets.
    Laury ML; Carlson MJ; Wilson AK
    J Comput Chem; 2012 Nov; 33(30):2380-7. PubMed ID: 22815183
    [TBL] [Abstract][Full Text] [Related]  

  • 3. An evaluation of harmonic vibrational frequency scale factors.
    Merrick JP; Moran D; Radom L
    J Phys Chem A; 2007 Nov; 111(45):11683-700. PubMed ID: 17948971
    [TBL] [Abstract][Full Text] [Related]  

  • 4. The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets.
    Wang NX; Wilson AK
    J Chem Phys; 2004 Oct; 121(16):7632-46. PubMed ID: 15485223
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules.
    Lai TY; Yang CY; Lin HJ; Yang CY; Hu WP
    J Chem Phys; 2011 Jun; 134(24):244110. PubMed ID: 21721615
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals.
    Goerigk L; Moellmann J; Grimme S
    Phys Chem Chem Phys; 2009 Jun; 11(22):4611-20. PubMed ID: 19475182
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Behavior of density functionals with respect to basis set. 3. Basis set superposition error.
    Wang NX; Venkatesh K; Wilson AK
    J Phys Chem A; 2006 Jan; 110(2):779-84. PubMed ID: 16405353
    [TBL] [Abstract][Full Text] [Related]  

  • 8. New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-zeta basis set 6-311+G(d,p).
    Andersson MP; Uvdal P
    J Phys Chem A; 2005 Mar; 109(12):2937-41. PubMed ID: 16833612
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Toward selection of efficient density functionals for van der Waals molecular complexes: comparative study of C-H···π and N-H···π interactions.
    Paytakov G; Dinadayalane T; Leszczynski J
    J Phys Chem A; 2015 Feb; 119(7):1190-200. PubMed ID: 25606662
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Theoretical study on the stability of double-decker type metal phthalocyanines, M(Pc)2 and M(Pc)2(+) (M = Ti, Sn and Sc): a critical assessment on the performance of density functionals.
    Sumimoto M; Kawashima Y; Hori K; Fujimoto H
    Phys Chem Chem Phys; 2015 Mar; 17(9):6478-83. PubMed ID: 25656639
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?
    Kesharwani MK; Brauer B; Martin JM
    J Phys Chem A; 2015 Mar; 119(9):1701-14. PubMed ID: 25296165
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry.
    Laury ML; Wilson AK
    J Chem Theory Comput; 2013 Sep; 9(9):3939-46. PubMed ID: 26592389
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Semiempirical double-hybrid density functional with improved description of long-range correlation.
    Benighaus T; DiStasio RA; Lochan RC; Chai JD; Head-Gordon M
    J Phys Chem A; 2008 Mar; 112(12):2702-12. PubMed ID: 18318517
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory.
    Hanson-Heine MW; George MW; Besley NA
    J Phys Chem A; 2012 May; 116(17):4417-25. PubMed ID: 22483009
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.
    Dahlke EE; Olson RM; Leverentz HR; Truhlar DG
    J Phys Chem A; 2008 May; 112(17):3976-84. PubMed ID: 18393474
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets.
    Kashinski DO; Chase GM; Nelson RG; Di Nallo OE; Scales AN; VanderLey DL; Byrd EF
    J Phys Chem A; 2017 Mar; 121(11):2265-2273. PubMed ID: 28182415
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Density functional theory and the correlation consistent basis sets: the tight d effect on HSO and HOS.
    Wang NX; Wilson AK
    J Phys Chem A; 2005 Aug; 109(32):7187-96. PubMed ID: 16834083
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Basis set and density functional dependence of vibrational Raman optical activity calculations.
    Reiher M; Liégeois V; Ruud K
    J Phys Chem A; 2005 Aug; 109(33):7567-74. PubMed ID: 16834126
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.
    Buczek A; Kupka T; Broda MA; Żyła A
    J Mol Model; 2016 Jan; 22(1):42. PubMed ID: 26800989
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Basis set convergence of explicitly correlated double-hybrid density functional theory calculations.
    Karton A; Martin JM
    J Chem Phys; 2011 Oct; 135(14):144119. PubMed ID: 22010710
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.