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 *

138 related articles for article (PubMed ID: 26620659)

  • 1. DFT Approach to the Calculation of Mössbauer Isomer Shifts.
    Kurian R; Filatov M
    J Chem Theory Comput; 2008 Feb; 4(2):278-85. PubMed ID: 26620659
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Influence of Hartree-Fock exchange on the calculated Mössbauer isomer shifts and quadrupole splittings in ferrocene derivatives using density functional theory.
    Nemykin VN; Hadt RG
    Inorg Chem; 2006 Oct; 45(20):8297-307. PubMed ID: 16999430
    [TBL] [Abstract][Full Text] [Related]  

  • 3. (57)Fe Mössbauer isomer shifts of heme protein model systems: electronic structure calculations.
    Zhang Y; Mao J; Oldfield E
    J Am Chem Soc; 2002 Jul; 124(26):7829-39. PubMed ID: 12083937
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates.
    Hedegård ED; Knecht S; Ryde U; Kongsted J; Saue T
    Phys Chem Chem Phys; 2014 Mar; 16(10):4853-63. PubMed ID: 24468665
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Benchmark study of the Mössbauer isomer shifts of Eu and Np complexes by relativistic DFT calculations for understanding the bonding nature of f-block compounds.
    Kaneko M; Miyashita S; Nakashima S
    Dalton Trans; 2015 May; 44(17):8080-8. PubMed ID: 25832357
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Solvatochromic shifts from coupled-cluster theory embedded in density functional theory.
    Höfener S; Gomes AS; Visscher L
    J Chem Phys; 2013 Sep; 139(10):104106. PubMed ID: 24050327
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals.
    Römelt M; Ye S; Neese F
    Inorg Chem; 2009 Feb; 48(3):784-5. PubMed ID: 19102678
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.
    Neese F; Schwabe T; Grimme S
    J Chem Phys; 2007 Mar; 126(12):124115. PubMed ID: 17411116
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Density Functional Calculations for Prediction of
    McWilliams SF; Brennan-Wydra E; MacLeod KC; Holland PL
    ACS Omega; 2017 Jun; 2(6):2594-2606. PubMed ID: 28691111
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra.
    Sinnecker S; Slep LD; Bill E; Neese F
    Inorg Chem; 2005 Apr; 44(7):2245-54. PubMed ID: 15792459
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?
    Kurian R; Filatov M
    Phys Chem Chem Phys; 2010 Mar; 12(11):2758-62. PubMed ID: 20200755
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Mössbauer characterization of an unusual high-spin side-on peroxo-Fe3+ species in the active site of superoxide reductase from Desulfoarculus Baarsii. Density functional calculations on related models.
    Horner O; Mouesca JM; Oddou JL; Jeandey C; Nivière V; Mattioli TA; Mathé C; Fontecave M; Maldivi P; Bonville P; Halfen JA; Latour JM
    Biochemistry; 2004 Jul; 43(27):8815-25. PubMed ID: 15236590
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A density functional theory investigation of Fe-N-O bonding in heme proteins and model systems.
    Zhang Y; Gossman W; Oldfield E
    J Am Chem Soc; 2003 Dec; 125(52):16387-96. PubMed ID: 14692781
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Behavior of density functionals with respect to basis set. VI. Truncation of the correlation consistent basis sets.
    Prascher BP; Wilson BR; Wilson AK
    J Chem Phys; 2007 Sep; 127(12):124110. PubMed ID: 17902896
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Accurate basis set truncation for wavefunction embedding.
    Barnes TA; Goodpaster JD; Manby FR; Miller TF
    J Chem Phys; 2013 Jul; 139(2):024103. PubMed ID: 23862925
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Theoretical Prediction and Interpretation of
    Motta LC; Autschbach J
    J Chem Theory Comput; 2021 Oct; 17(10):6166-6179. PubMed ID: 34550695
    [TBL] [Abstract][Full Text] [Related]  

  • 17. On the accuracy of the GIAO-DFT calculation of 15N NMR chemical shifts of the nitrogen-containing heterocycles--a gateway to better agreement with experiment at lower computational cost.
    Samultsev DO; Semenov VA; Krivdin LB
    Magn Reson Chem; 2014 May; 52(5):222-30. PubMed ID: 24573615
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Towards the versatile DFT and MP2 computational schemes for 31P NMR chemical shifts taking into account relativistic corrections.
    Fedorov SV; Rusakov YY; Krivdin LB
    Magn Reson Chem; 2014 Nov; 52(11):699-710. PubMed ID: 25155415
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Computations of 36 tautomer/isomer equilibria of different lactams.
    Galstyan G; Knapp EW
    J Phys Chem A; 2012 Jun; 116(25):6885-93. PubMed ID: 22646903
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Gaussian basis set of double zeta quality for atoms K through Kr: application in DFT calculations of molecular properties.
    Camiletti GG; Machado SF; Jorge FE
    J Comput Chem; 2008 Nov; 29(14):2434-44. PubMed ID: 18612996
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.