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 *

161 related articles for article (PubMed ID: 26605602)

  • 1. Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths.
    Hedegård ED; Jensen F; Kongsted J
    J Chem Theory Comput; 2012 Nov; 8(11):4425-33. PubMed ID: 26605602
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence.
    Haghdani S; Åstrand PO; Koch H
    J Chem Theory Comput; 2016 Feb; 12(2):535-48. PubMed ID: 26672621
    [TBL] [Abstract][Full Text] [Related]  

  • 3. The ORP basis set designed for optical rotation calculations.
    Baranowska-Łączkowska A; Łączkowski KZ
    J Comput Chem; 2013 Sep; 34(23):2006-13. PubMed ID: 23737043
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters.
    Haghdani S; Hoff BH; Koch H; Åstrand PO
    J Phys Chem A; 2016 Oct; 120(40):7973-7986. PubMed ID: 27652907
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory.
    Howard JC; Sowndarya S V S; Ansari IM; Mach TJ; Baranowska-Łączkowska A; Crawford TD
    J Phys Chem A; 2018 Jul; 122(28):5962-5969. PubMed ID: 29923720
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Compact Basis Sets for Optical Rotation Calculations.
    Aharon T; Caricato M
    J Chem Theory Comput; 2020 Jul; 16(7):4408-4415. PubMed ID: 32525666
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Assignment of the absolute configuration of [n]-ladderanes by TD-DFT optical rotation calculations.
    Zuber G; Goldsmith MR; Beratan DN; Wipf P
    Chirality; 2005 Oct; 17(8):507-10. PubMed ID: 16121333
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach.
    Shahzadi I; Shaukat A; Zara Z; Irfan M; Eliasson B; Ayub K; Iqbal J
    Chirality; 2017 Oct; 29(10):634-647. PubMed ID: 28810058
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Basis Set Requirements for Sulfur Compounds in Density Functional Theory:  a Comparison between Correlation-Consistent, Polarized-Consistent, and Pople-Type Basis Sets.
    Denis PA
    J Chem Theory Comput; 2005 Sep; 1(5):900-7. PubMed ID: 26641906
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.
    Zaleśny R; Baranowska-Łączkowska A; Medveď M; Luis JM
    J Chem Theory Comput; 2015 Sep; 11(9):4119-28. PubMed ID: 26575907
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Absolute configuration of natural cyclohexene oxides by time dependent density functional theory calculation of the optical rotation: the absolute configuration of (-)-sphaeropsidone and (-)-episphaeropsidone revised.
    Mennucci B; Claps M; Evidente A; Rosini C
    J Org Chem; 2007 Aug; 72(18):6680-91. PubMed ID: 17683144
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.
    Hickey AL; Rowley CN
    J Phys Chem A; 2014 May; 118(20):3678-87. PubMed ID: 24796376
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit.
    Řezáč J; Hobza P
    J Chem Theory Comput; 2011 Mar; 7(3):685-9. PubMed ID: 26596299
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Model studies of the optical rotation, and theoretical determination of its sign for beta-pinene and trans-pinane.
    Baranowska A; Łaczkowski KZ; Sadlej AJ
    J Comput Chem; 2010 Apr; 31(6):1176-81. PubMed ID: 19777492
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution.
    Baranowska-Łączkowska A; Łączkowski KZ; Henriksen C; Fernández B
    J Phys Chem A; 2018 Jun; 122(24):5477-5483. PubMed ID: 29792432
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules.
    Autschbach J; Jensen L; Schatz GC; Tse YC; Krykunov M
    J Phys Chem A; 2006 Feb; 110(7):2461-73. PubMed ID: 16480306
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.
    Buczek A; Kupka T; Broda MA; Żyła A
    J Mol Model; 2016 Jan; 22(1):42. PubMed ID: 26800989
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.