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 *

159 related articles for article (PubMed ID: 26589029)

  • 1. Assessment of a Nonlocal Correction Scheme to Semilocal Density Functional Theory Methods.
    Heßelmann A
    J Chem Theory Comput; 2013 Jan; 9(1):273-83. PubMed ID: 26589029
    [TBL] [Abstract][Full Text] [Related]  

  • 2. DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn-Sham Response Methods.
    Heßelmann A
    J Chem Theory Comput; 2018 Apr; 14(4):1943-1959. PubMed ID: 29566325
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Determination of structure and properties of molecular crystals from first principles.
    Szalewicz K
    Acc Chem Res; 2014 Nov; 47(11):3266-74. PubMed ID: 25354310
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.
    Marom N; Tkatchenko A; Rossi M; Gobre VV; Hod O; Scheffler M; Kronik L
    J Chem Theory Comput; 2011 Dec; 7(12):3944-51. PubMed ID: 26598340
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Comparison of intermolecular interaction energies from SAPT and DFT including empirical dispersion contributions.
    Hesselmann A
    J Phys Chem A; 2011 Oct; 115(41):11321-30. PubMed ID: 21806071
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions.
    Goerigk L; Kruse H; Grimme S
    Chemphyschem; 2011 Dec; 12(17):3421-33. PubMed ID: 22113958
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions.
    Hermann J; Tkatchenko A
    J Chem Theory Comput; 2018 Mar; 14(3):1361-1369. PubMed ID: 29447445
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.
    Grimme S; Brandenburg JG; Bannwarth C; Hansen A
    J Chem Phys; 2015 Aug; 143(5):054107. PubMed ID: 26254642
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases.
    Gao T; Li H; Li W; Li L; Fang C; Li H; Hu L; Lu Y; Su ZM
    J Cheminform; 2016; 8():24. PubMed ID: 27148408
    [TBL] [Abstract][Full Text] [Related]  

  • 11. GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals.
    Shao X; Mi W; Pavanello M
    J Chem Theory Comput; 2021 Jun; 17(6):3455-3461. PubMed ID: 33983729
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P
    Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.
    Cho Y; Cho WJ; Youn IS; Lee G; Singh NJ; Kim KS
    Acc Chem Res; 2014 Nov; 47(11):3321-30. PubMed ID: 25338296
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method.
    Krishtal A; Van Alsenoy C; Geerlings P
    J Chem Phys; 2014 May; 140(18):184105. PubMed ID: 24832251
    [TBL] [Abstract][Full Text] [Related]  

  • 15. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.
    Kruse H; Grimme S
    J Chem Phys; 2012 Apr; 136(15):154101. PubMed ID: 22519309
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Correction to DFT interaction energies by an empirical dispersion term valid for a range of intermolecular distances.
    Deligkaris C; Rodriguez JH
    Phys Chem Chem Phys; 2012 Mar; 14(10):3414-24. PubMed ID: 22297728
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Dispersion-corrected density functional theory for aromatic interactions in complex systems.
    Ehrlich S; Moellmann J; Grimme S
    Acc Chem Res; 2013 Apr; 46(4):916-26. PubMed ID: 22702344
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Empirical Correction to Molecular Interaction Energies in Density Functional Theory (DFT) for Methane Hydrate Simulation.
    Du QS; Liu PJ; Deng J
    J Chem Theory Comput; 2007 Sep; 3(5):1665-72. PubMed ID: 26627612
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Geometry optimisations with a nonlocal density-functional theory method based on a double Hirshfeld partitioning.
    Heßelmann A
    J Chem Phys; 2018 Jul; 149(4):044103. PubMed ID: 30068158
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.