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 *

247 related articles for article (PubMed ID: 23749459)

  • 1. Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.
    Kupka T; Stachów M; Kaminsky J; Sauer SP
    Magn Reson Chem; 2013 Aug; 51(8):482-9. PubMed ID: 23749459
    [TBL] [Abstract][Full Text] [Related]  

  • 2. From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
    Kupka T; Stachów M; Nieradka M; Kaminsky J; Pluta T; Sauer SP
    Magn Reson Chem; 2011 May; 49(5):231-6. PubMed ID: 21387405
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Convergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules.
    Kupka T; Stachów M; Nieradka M; Kaminsky J; Pluta T
    J Chem Theory Comput; 2010 May; 6(5):1580-9. PubMed ID: 26615692
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit.
    Kupka T
    Magn Reson Chem; 2009 Mar; 47(3):210-21. PubMed ID: 19086009
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals.
    Kupka T
    Magn Reson Chem; 2009 Aug; 47(8):674-83. PubMed ID: 19431153
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.
    Hill JG; Peterson KA; Knizia G; Werner HJ
    J Chem Phys; 2009 Nov; 131(19):194105. PubMed ID: 19929044
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Basis set dependence of higher-order correlation effects in π-type interactions.
    Carrell EJ; Thorne CM; Tschumper GS
    J Chem Phys; 2012 Jan; 136(1):014103. PubMed ID: 22239765
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Accurate prediction of nuclear magnetic resonance shielding constants: towards the accuracy of CCSD(T) complete basis set limit.
    Sun M; Zhang IY; Wu A; Xu X
    J Chem Phys; 2013 Mar; 138(12):124113. PubMed ID: 23556715
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Approximating CCSD(T) Nuclear Magnetic Shielding Calculations Using Composite Methods.
    Reid DM; Collins MA
    J Chem Theory Comput; 2015 Nov; 11(11):5177-81. PubMed ID: 26574314
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Polarization-consistent versus correlation-consistent basis sets in predicting molecular and spectroscopic properties.
    Kupka T; Lim C
    J Phys Chem A; 2007 Mar; 111(10):1927-32. PubMed ID: 17309238
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.
    Mackie ID; DiLabio GA
    J Chem Phys; 2011 Oct; 135(13):134318. PubMed ID: 21992316
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Accurate benchmark calculations on the gas-phase basicities of small molecules.
    He X; Fusti-Molnar L; Merz KM
    J Phys Chem A; 2009 Sep; 113(37):10096-103. PubMed ID: 19694482
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
    Pitonák M; Riley KE; Neogrády P; Hobza P
    Chemphyschem; 2008 Aug; 9(11):1636-44. PubMed ID: 18574830
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI; Erhardt PW
    J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
    [TBL] [Abstract][Full Text] [Related]  

  • 15. H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits.
    Kupka T
    Magn Reson Chem; 2009 Nov; 47(11):959-70. PubMed ID: 19681101
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio calculations on halogen-bonded complexes and comparison with density functional methods.
    Lu YX; Zou JW; Fan JC; Zhao WN; Jiang YJ; Yu QS
    J Comput Chem; 2009 Apr; 30(5):725-32. PubMed ID: 18727160
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 3He NMR: from free gas to its encapsulation in fullerene.
    Kupka T; Stachów M; Stobiński L; Kaminský J
    Magn Reson Chem; 2013 Aug; 51(8):463-8. PubMed ID: 23737362
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?
    Rzepiela K; Kaminský J; Buczek A; Broda MA; Kupka T
    Molecules; 2022 Nov; 27(23):. PubMed ID: 36500321
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: comparison of the methods of Helgaker et al. and Feller.
    Tsuzuki S; Honda K; Uchimaru T; Mikami M
    J Chem Phys; 2006 Mar; 124(11):114304. PubMed ID: 16555885
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.
    Maranzana A; Giordana A; Indarto A; Tonachini G; Barone V; Causà M; Pavone M
    J Chem Phys; 2013 Dec; 139(24):244306. PubMed ID: 24387369
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 13.