BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

702 related articles for article (PubMed ID: 19462960)

  • 1. Ion-pair binding energies of ionic liquids: can DFT compete with ab initio-based methods?
    Izgorodina EI; Bernard UL; MacFarlane DR
    J Phys Chem A; 2009 Jun; 113(25):7064-72. PubMed ID: 19462960
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?
    Izgorodina EI; Brittain DR; Hodgson JL; Krenske EH; Lin CY; Namazian M; Coote ML
    J Phys Chem A; 2007 Oct; 111(42):10754-68. PubMed ID: 17887739
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
    Liu Y; Zhao J; Li F; Chen Z
    J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): a surprising shortcoming of density functional theory.
    Izgorodina EI; Coote ML; Radom L
    J Phys Chem A; 2005 Aug; 109(33):7558-66. PubMed ID: 16834125
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
    Jurecka P; Cerný J; Hobza P; Salahub DR
    J Comput Chem; 2007 Jan; 28(2):555-69. PubMed ID: 17186489
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Carbohydrate-aromatic pi interactions: a test of density functionals and the DFT-D method.
    Raju RK; Ramraj A; Hillier IH; Vincent MA; Burton NA
    Phys Chem Chem Phys; 2009 May; 11(18):3411-6. PubMed ID: 19421542
    [TBL] [Abstract][Full Text] [Related]  

  • 7. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.
    Mohamed MN; Watts HD; Guo J; Catchmark JM; Kubicki JD
    Carbohydr Res; 2010 Aug; 345(12):1741-51. PubMed ID: 20580346
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
    Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
    J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.
    Zahn S; MacFarlane DR; Izgorodina EI
    Phys Chem Chem Phys; 2013 Aug; 15(32):13664-75. PubMed ID: 23838824
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters.
    Seeger ZL; Izgorodina EI
    J Chem Theory Comput; 2020 Oct; 16(10):6735-6753. PubMed ID: 32865998
    [TBL] [Abstract][Full Text] [Related]  

  • 11. The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.
    Vincent MA; Hillier IH; Morgado CA; Burton NA; Shan X
    J Chem Phys; 2008 Jan; 128(4):044313. PubMed ID: 18247955
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field.
    Valdes H; Pluhácková K; Pitonák M; Rezác J; Hobza P
    Phys Chem Chem Phys; 2008 May; 10(19):2747-57. PubMed ID: 18464990
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?
    Dkhissi A; Ducéré JM; Blossey R; Pouchan C
    J Comput Chem; 2009 Jun; 30(8):1179-84. PubMed ID: 18785244
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Imidazolium-based ionic liquids. 1-methyl imidazolium nitrate: thermochemical measurements and ab initio calculations.
    Emel'yanenko VN; Verevkin SP; Heintz A; Voss K; Schulz A
    J Phys Chem B; 2009 Jul; 113(29):9871-6. PubMed ID: 19555083
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
    Morgado CA; Jurecka P; Svozil D; Hobza P; Sponer J
    Phys Chem Chem Phys; 2010 Apr; 12(14):3522-34. PubMed ID: 20336251
    [TBL] [Abstract][Full Text] [Related]  

  • 16. An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene.
    Hemelsoet K; Moran D; Van Speybroeck V; Waroquier M; Radom L
    J Phys Chem A; 2006 Jul; 110(28):8942-51. PubMed ID: 16836458
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies.
    Kabelác M; Valdes H; Sherer EC; Cramer CJ; Hobza P
    Phys Chem Chem Phys; 2007 Sep; 9(36):5000-8. PubMed ID: 17851596
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T; Grimme S
    Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
    [TBL] [Abstract][Full Text] [Related]  

  • 19. An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S.
    Sherrill CD; Takatani T; Hohenstein EG
    J Phys Chem A; 2009 Sep; 113(38):10146-59. PubMed ID: 19689152
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study.
    Hansen N; Kerber T; Sauer J; Bell AT; Keil FJ
    J Am Chem Soc; 2010 Aug; 132(33):11525-38. PubMed ID: 20677757
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 36.