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 *

198 related articles for article (PubMed ID: 20050628)

  • 1. Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory.
    Ye S; Neese F
    Inorg Chem; 2010 Feb; 49(3):772-4. PubMed ID: 20050628
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional.
    Conradie J; Ghosh A
    J Phys Chem B; 2007 Nov; 111(44):12621-4. PubMed ID: 17935317
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds.
    Liao MS; Watts JD; Huang MJ
    J Comput Chem; 2006 Oct; 27(13):1577-92. PubMed ID: 16868988
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
    Fouqueau A; Casida ME; Lawson Daku LM; Hauser A; Neese F
    J Chem Phys; 2005 Jan; 122(4):44110. PubMed ID: 15740238
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies.
    Tao J; Tretiak S; Zhu JX
    J Chem Phys; 2008 Feb; 128(8):084110. PubMed ID: 18315036
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Capturing the spin state diversity of iron(III)-aryl porphyrins: OLYP is better than TPSSh.
    Conradie MM; Conradie J; Ghosh A
    J Inorg Biochem; 2011 Jan; 105(1):84-91. PubMed ID: 21134606
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Accurate computed enthalpies of spin crossover in iron and cobalt complexes.
    Jensen KP; Cirera J
    J Phys Chem A; 2009 Sep; 113(37):10033-9. PubMed ID: 19697914
    [TBL] [Abstract][Full Text] [Related]  

  • 9. NO bonding to heme groups: DFT and correlated ab initio calculations.
    Oláh J; Harvey JN
    J Phys Chem A; 2009 Jul; 113(26):7338-45. PubMed ID: 19354257
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Bioinorganic chemistry modeled with the TPSSh density functional.
    Jensen KP
    Inorg Chem; 2008 Nov; 47(22):10357-65. PubMed ID: 18855376
    [TBL] [Abstract][Full Text] [Related]  

  • 11. The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry.
    Furche F; Perdew JP
    J Chem Phys; 2006 Jan; 124(4):044103. PubMed ID: 16460145
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Double-hybrid density functional theory for excited electronic states of molecules.
    Grimme S; Neese F
    J Chem Phys; 2007 Oct; 127(15):154116. PubMed ID: 17949141
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods.
    Grimme S
    J Phys Chem A; 2005 Apr; 109(13):3067-77. PubMed ID: 16833631
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
    Schultz NE; Zhao Y; Truhlar DG
    J Phys Chem A; 2005 May; 109(19):4388-403. PubMed ID: 16833770
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Test of a nonempirical density functional: short-range part of the van der Waals interaction in rare-gas dimers.
    Tao J; Perdew JP
    J Chem Phys; 2005 Mar; 122(11):114102. PubMed ID: 15836196
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.
    Khvostichenko D; Choi A; Boulatov R
    J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Spin states in polynuclear clusters: the [Fe2O2] core of the methane monooxygenase active site.
    Herrmann C; Yu L; Reiher M
    J Comput Chem; 2006 Sep; 27(12):1223-39. PubMed ID: 16764020
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes.
    Altun A; Thiel W
    J Phys Chem B; 2005 Jan; 109(3):1268-80. PubMed ID: 16851091
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers.
    Kanai Y; Wang X; Selloni A; Car R
    J Chem Phys; 2006 Dec; 125(23):234104. PubMed ID: 17190544
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.