BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

581 related articles for article (PubMed ID: 18197642)

  • 1. Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution.
    Louwerse MJ; Vassilev P; Baerends EJ
    J Phys Chem A; 2008 Feb; 112(5):1000-12. PubMed ID: 18197642
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study.
    Ensing B; Buda F; Gribnau MC; Baerends EJ
    J Am Chem Soc; 2004 Apr; 126(13):4355-65. PubMed ID: 15053625
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
    Ruckenstein E; Shulgin IL; Tilson JL
    J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Car-Parrinello molecular dynamics simulation of Fe 3+ (aq).
    Amira S; Spångberg D; Zelin V; Probst M; Hermansson K
    J Phys Chem B; 2005 Jul; 109(29):14235-42. PubMed ID: 16852787
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Car-Parrinello MD simulations for the Na+ -phenylalanine complex in aqueous solution.
    Costanzo F; Della Valle RG
    J Phys Chem B; 2008 Oct; 112(40):12783-9. PubMed ID: 18793011
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Ab initio studies on the mechanism of the size-dependent hydrogen-loss reaction in Mg+(H2O)n.
    Siu CK; Liu ZF
    Chemistry; 2002 Jul; 8(14):3177-86. PubMed ID: 12203347
    [TBL] [Abstract][Full Text] [Related]  

  • 7. An abiotic analogue of the diiron(IV)oxo "diamond core" of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(II)/EDTA solutions: thermodynamics and electronic structure.
    Bernasconi L; Belanzoni P; Baerends EJ
    Phys Chem Chem Phys; 2011 Sep; 13(33):15272-82. PubMed ID: 21776512
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Detailed spectroscopic, thermodynamic, and kinetic studies on the protolytic equilibria of Fe(III)cydta and the activation of hydrogen peroxide.
    Brausam A; Maigut J; Meier R; Szilágyi PA; Buschmann HJ; Massa W; Homonnay Z; van Eldik R
    Inorg Chem; 2009 Aug; 48(16):7864-84. PubMed ID: 19618946
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Theoretical studies on the deacylation step of serine protease catalysis in the gas phase, in solution, and in elastase.
    Topf M; Richards WG
    J Am Chem Soc; 2004 Nov; 126(44):14631-41. PubMed ID: 15521783
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Mechanistic insights into the dissociation and decomposition of carbonic acid in water via the hydroxide route: an ab initio metadynamics study.
    Galib M; Hanna G
    J Phys Chem B; 2011 Dec; 115(50):15024-35. PubMed ID: 22053746
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
    Nguyen MT; Matus MH; Jackson VE; Vu TN; Rustad JR; Dixon DA
    J Phys Chem A; 2008 Oct; 112(41):10386-98. PubMed ID: 18816037
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Calculating geochemical reaction pathways--exploration of the inner-sphere water exchange mechanism in Al(H2O)6(3+)(aq) + nH2O with ab Initio calculations and molecular dynamics.
    Evans RJ; Rustad JR; Casey WH
    J Phys Chem A; 2008 May; 112(17):4125-40. PubMed ID: 18366199
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Photoelectron spectroscopic and electronic structure studies of CH(2)O bonding and reactivity on ZnO surfaces: steps in the methanol synthesis reaction.
    Jones PM; May JA; Reitz JB; Solomon EI
    Inorg Chem; 2004 May; 43(11):3349-70. PubMed ID: 15154797
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Investigation of the reactions of small neutral iron oxide clusters with methanol.
    Xie Y; Dong F; Heinbuch S; Rocca JJ; Bernstein ER
    J Chem Phys; 2009 Mar; 130(11):114306. PubMed ID: 19317538
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum mechanics study.
    Lima MC; Coutinho K; Canuto S; Rocha WR
    J Phys Chem A; 2006 Jun; 110(22):7253-61. PubMed ID: 16737277
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio molecular dynamics study of the hydrolysis reaction of diborane.
    Di Pietro E; Cardini G; Schettino V
    Phys Chem Chem Phys; 2007 Aug; 9(29):3857-63. PubMed ID: 17637977
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Proton transfer from the inactive gas-phase nicotine structure to the bioactive aqueous-phase structure.
    Gaigeot MP; Cimas A; Seydou M; Kim JY; Lee S; Schermann JP
    J Am Chem Soc; 2010 Dec; 132(51):18067-77. PubMed ID: 21141855
    [TBL] [Abstract][Full Text] [Related]  

  • 18. DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.
    Varadwaj PR; Cukrowski I; Marques HM
    J Phys Chem A; 2008 Oct; 112(42):10657-66. PubMed ID: 18823109
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous Mg and Zn dications.
    Bernasconi L; Baerends EJ; Sprik M
    J Phys Chem B; 2006 Jun; 110(23):11444-53. PubMed ID: 16771418
    [TBL] [Abstract][Full Text] [Related]  

  • 20. The effects of water on beta-D-xylose condensation reactions.
    Dong H; Nimlos MR; Himmel ME; Johnson DK; Qian X
    J Phys Chem A; 2009 Jul; 113(30):8577-85. PubMed ID: 19572686
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 30.