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 *

212 related articles for article (PubMed ID: 16494417)

  • 1. Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics, and redox properties.
    VandeVondele J; Lynden-Bell R; Meijer EJ; Sprik M
    J Phys Chem B; 2006 Mar; 110(8):3614-23. PubMed ID: 16494417
    [TBL] [Abstract][Full Text] [Related]  

  • 2. DFT study on the standard electrode potentials of imidazole, tetrathiafulvalene, and tetrathiafulvalene-imidazole.
    Tugsuz T
    J Phys Chem B; 2010 Dec; 114(51):17092-101. PubMed ID: 21138306
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. 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 the hexaquoferrous cation [Fe(H2O)6]2+.
    Fouqueau A; Mer S; Casida ME; Lawson Daku LM; Hauser A; Mineva T; Neese F
    J Chem Phys; 2004 May; 120(20):9473-86. PubMed ID: 15267959
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane.
    Mehta N; Datta SN
    J Phys Chem B; 2007 Jun; 111(25):7210-7. PubMed ID: 17536851
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Calculation of redox properties: understanding short- and long-range effects in rubredoxin.
    Sulpizi M; Raugei S; VandeVondele J; Carloni P; Sprik M
    J Phys Chem B; 2007 Apr; 111(15):3969-76. PubMed ID: 17388622
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Theoretical determination of standard oxidation and reduction potentials of chlorophyll-a in acetonitrile.
    Pandey A; Datta SN
    J Phys Chem B; 2005 May; 109(18):9066-72. PubMed ID: 16852079
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective.
    Blumberger J; Sprik M
    J Phys Chem B; 2005 Apr; 109(14):6793-804. PubMed ID: 16851765
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Molecular dynamics simulation of liquid water: hybrid density functionals.
    Todorova T; Seitsonen AP; Hutter J; Kuo IF; Mundy CJ
    J Phys Chem B; 2006 Mar; 110(8):3685-91. PubMed ID: 16494424
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory.
    Malvaldi M; Bruzzone S; Chiappe C; Gusarov S; Kovalenko A
    J Phys Chem B; 2009 Mar; 113(11):3536-42. PubMed ID: 19278268
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
    Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
    J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.
    Tateyama Y; Blumberger J; Sprik M; Tavernelli I
    J Chem Phys; 2005 Jun; 122(23):234505. PubMed ID: 16008460
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals.
    Labat F; Baranek P; Domain C; Minot C; Adamo C
    J Chem Phys; 2007 Apr; 126(15):154703. PubMed ID: 17461655
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches.
    Batista ER; Martin RL; Hay PJ; Peralta JE; Scuseria GE
    J Chem Phys; 2004 Aug; 121(5):2144-50. PubMed ID: 15260768
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Solvation dynamics in acetonitrile: a study incorporating solute electronic response and nuclear relaxation.
    Ingrosso F; Ladanyi BM; Mennucci B; Elola MD; Tomasi J
    J Phys Chem B; 2005 Mar; 109(8):3553-64. PubMed ID: 16851393
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Solvent effects on peroxynitrite structure and properties from QM/MM simulations.
    Gonzalez Lebrero MC; Perissinotti LL; Estrin DA
    J Phys Chem A; 2005 Oct; 109(42):9598-604. PubMed ID: 16866413
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set.
    Oberhofer H; Blumberger J
    J Chem Phys; 2010 Dec; 133(24):244105. PubMed ID: 21197974
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.
    Lee HS; Tuckerman ME
    J Chem Phys; 2006 Oct; 125(15):154507. PubMed ID: 17059272
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters.
    Geerke DP; van Gunsteren WF
    J Phys Chem B; 2007 Jun; 111(23):6425-36. PubMed ID: 17508737
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
    Hafner J
    J Comput Chem; 2008 Oct; 29(13):2044-78. PubMed ID: 18623101
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.