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 *

115 related articles for article (PubMed ID: 23742472)

  • 1. Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods.
    Sancho-García JC; Aragó J; Ortí E; Olivier Y
    J Chem Phys; 2013 May; 138(20):204304. PubMed ID: 23742472
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: application to symmetry breaking problems.
    Bozkaya U
    J Chem Phys; 2011 Dec; 135(22):224103. PubMed ID: 22168676
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography.
    Beran GJ; Hartman JD; Heit YN
    Acc Chem Res; 2016 Nov; 49(11):2501-2508. PubMed ID: 27754668
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. 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]  

  • 6. 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]  

  • 7. Double-hybrid density-functional theory made rigorous.
    Sharkas K; Toulouse J; Savin A
    J Chem Phys; 2011 Feb; 134(6):064113. PubMed ID: 21322667
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Differences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: comparison of various density functionals with ab initio theory.
    Kołaski M; Kumar A; Singh NJ; Kim KS
    Phys Chem Chem Phys; 2011 Jan; 13(3):991-1001. PubMed ID: 21063580
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Coupled-cluster, Möller Plesset (MP2), density fitted local MP2, and density functional theory examination of the energetic and structural features of hydrophobic solvation: water and pentane.
    Ghadar Y; Clark AE
    J Chem Phys; 2012 Feb; 136(5):054305. PubMed ID: 22320740
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Reliable DFT-based estimates of cohesive energies of organic solids: the anthracene crystal.
    Sancho-García JC; Olivier Y
    J Chem Phys; 2012 Nov; 137(19):194311. PubMed ID: 23181310
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Decafluorocyclohex-1-ene at 4.2 K - crystal structure and theoretical analysis of weak interactions.
    Smrčok L; Mach P; Le Bail A
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2013 Aug; 69(Pt 4):395-404. PubMed ID: 23873065
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Is spin-component scaled second-order Møller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?
    Antony J; Grimme S
    J Phys Chem A; 2007 Jun; 111(22):4862-8. PubMed ID: 17506533
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Spin-component-scaling second-order Møller-Plesset theory and its variants for economical correlation energies: unified theoretical interpretation and use for quartet N3.
    Varandas AJ
    J Chem Phys; 2010 Aug; 133(6):064104. PubMed ID: 20707558
    [TBL] [Abstract][Full Text] [Related]  

  • 14. 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]  

  • 15. How to compute isomerization energies of organic molecules with quantum chemical methods.
    Grimme S; Steinmetz M; Korth M
    J Org Chem; 2007 Mar; 72(6):2118-26. PubMed ID: 17286442
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability.
    Schwabe T; Grimme S
    Phys Chem Chem Phys; 2007 Jul; 9(26):3397-406. PubMed ID: 17664963
    [TBL] [Abstract][Full Text] [Related]  

  • 17. How well can parametrized and parameter-free double-hybrid approximations predict response properties of hydrogen-bonded systems? Dipole polarizabilities of water nanoclusters as a working model.
    Alipour M
    J Phys Chem A; 2013 May; 117(21):4506-13. PubMed ID: 23676119
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory.
    Kerber T; Sierka M; Sauer J
    J Comput Chem; 2008 Oct; 29(13):2088-97. PubMed ID: 18629806
    [TBL] [Abstract][Full Text] [Related]  

  • 19. First principles computation of lattice energies of organic solids: the benzene crystal.
    Ringer AL; Sherrill CD
    Chemistry; 2008; 14(8):2542-7. PubMed ID: 18181130
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller-Plesset perturbation theory.
    Hill JG; Platts JA
    Phys Chem Chem Phys; 2008 May; 10(19):2785-91. PubMed ID: 18464995
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.