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 *

107 related articles for article (PubMed ID: 26609816)

  • 1. Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur.
    Aeberhard PC; Arey JS; Lin IC; Rothlisberger U
    J Chem Theory Comput; 2009 Jan; 5(1):23-8. PubMed ID: 26609816
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Dispersion Corrected Atom-Centered Potentials for Phosphorus.
    Cascella M; Lin IC; Tavernelli I; Rothlisberger U
    J Chem Theory Comput; 2009 Nov; 5(11):2930-4. PubMed ID: 26609974
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory.
    Tapavicza E; Lin IC; von Lilienfeld OA; Tavernelli I; Coutinho-Neto MD; Rothlisberger U
    J Chem Theory Comput; 2007 Sep; 3(5):1673-9. PubMed ID: 26627613
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Hydrogen bonding described using dispersion-corrected density functional theory.
    Arey JS; Aeberhard PC; Lin IC; Rothlisberger U
    J Phys Chem B; 2009 Apr; 113(14):4726-32. PubMed ID: 19260729
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Assessment of dispersion corrected atom centered pseudopotentials: application to energetic molecular crystals.
    Balu R; Byrd EF; Rice BM
    J Phys Chem B; 2011 Feb; 115(5):803-10. PubMed ID: 21250728
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory.
    Doemer M; Tavernelli I; Rothlisberger U
    J Chem Theory Comput; 2013 Feb; 9(2):955-64. PubMed ID: 26588739
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics-Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections.
    Lin IC; Seitsonen AP; Tavernelli I; Rothlisberger U
    J Chem Theory Comput; 2012 Oct; 8(10):3902-10. PubMed ID: 26593030
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Describing weak interactions of biomolecules with dispersion-corrected density functional theory.
    Lin IC; Rothlisberger U
    Phys Chem Chem Phys; 2008 May; 10(19):2730-4. PubMed ID: 18464988
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules.
    Morgado CA; McNamara JP; Hillier IH; Burton NA; Vincent MA
    J Chem Theory Comput; 2007 Sep; 3(5):1656-64. PubMed ID: 26627611
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A comparative relativistic DFT and ab initio study on the structure and thermodynamics of the oxofluorides of uranium(IV), (V) and (VI).
    Shamov GA; Schreckenbach G; Vo TN
    Chemistry; 2007; 13(17):4932-47. PubMed ID: 17373000
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT.
    Lin IC; Lilienfeld OA; Coutinho-Neto MD; Tavernelli I; Rothlisberger U
    J Phys Chem B; 2007 Dec; 111(51):14346-54. PubMed ID: 18052270
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Performance of density functional methods. Some difficult cases for small systems containing Cu, Ag, or Au.
    Sierraalta A; Añez R; Alejos P
    J Phys Chem A; 2013 Mar; 117(12):2619-28. PubMed ID: 23465056
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
    Ryde U; Mata RA; Grimme S
    Dalton Trans; 2011 Nov; 40(42):11176-83. PubMed ID: 21853206
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: a computational study of small molecules containing He, Ar, Kr and Xe.
    Bertolus M; Major M; Brenner V
    Phys Chem Chem Phys; 2012 Jan; 14(2):553-61. PubMed ID: 22086328
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
    Göltl F; Grüneis A; Bučko T; Hafner J
    J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.
    Antony J; Grimme S; Liakos DG; Neese F
    J Phys Chem A; 2011 Oct; 115(41):11210-20. PubMed ID: 21842894
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach.
    Sun YY; Kim YH; Lee K; Zhang SB
    J Chem Phys; 2008 Oct; 129(15):154102. PubMed ID: 19045171
    [TBL] [Abstract][Full Text] [Related]  

  • 19. How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-pi and pi-pi interactions? A comparison to supermolecular calculations for the acetylene-benzene dimer.
    Tekin A; Jansen G
    Phys Chem Chem Phys; 2007 Apr; 9(14):1680-7. PubMed ID: 17396179
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Why Is MP2-Water "Cooler" and "Denser" than DFT-Water?
    Willow SY; Zeng XC; Xantheas SS; Kim KS; Hirata S
    J Phys Chem Lett; 2016 Feb; 7(4):680-4. PubMed ID: 26821830
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.