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 *

173 related articles for article (PubMed ID: 24650093)

  • 1. Prediction of experimentally unavailable product branching ratios for biofuel combustion: the role of anharmonicity in the reaction of isobutanol with OH.
    Zheng J; Meana-Pañeda R; Truhlar DG
    J Am Chem Soc; 2014 Apr; 136(13):5150-60. PubMed ID: 24650093
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling.
    Alecu IM; Zheng J; Papajak E; Yu T; Truhlar DG
    J Phys Chem A; 2012 Dec; 116(50):12206-13. PubMed ID: 23151032
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion.
    Xing L; Wang Z; Truhlar DG
    J Am Chem Soc; 2019 Nov; 141(46):18531-18543. PubMed ID: 31637914
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical.
    Zheng J; Oyedepo GA; Truhlar DG
    J Phys Chem A; 2015 Dec; 119(50):12182-92. PubMed ID: 26348649
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Kinetics of the hydrogen atom abstraction reactions from 1-butanol by hydroxyl radical: theory matches experiment and more.
    Seal P; Oyedepo G; Truhlar DG
    J Phys Chem A; 2013 Jan; 117(2):275-82. PubMed ID: 23244297
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity.
    Xu X; Papajak E; Zheng J; Truhlar DG
    Phys Chem Chem Phys; 2012 Mar; 14(12):4204-16. PubMed ID: 22354148
    [TBL] [Abstract][Full Text] [Related]  

  • 7. On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: a dual level direct dynamics study.
    Ji YM; Cao F; Gao H; Li X; Zhao C; Su C; Liu JY; Li ZS
    J Comput Chem; 2010 Feb; 31(3):510-9. PubMed ID: 19530110
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O.
    Bao JL; Sripa P; Truhlar DG
    Phys Chem Chem Phys; 2016 Jan; 18(2):1032-41. PubMed ID: 26658549
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Reaction Mechanisms and Kinetics of the Hydrogen Abstraction Reactions of C₄⁻C₆ Alkenes with Hydroxyl Radical: A Theoretical Exploration.
    Wang QD; Sun MM; Liang JH
    Int J Mol Sci; 2019 Mar; 20(6):. PubMed ID: 30875716
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.
    Bao JL; Zheng J; Truhlar DG
    J Am Chem Soc; 2016 Mar; 138(8):2690-704. PubMed ID: 26841076
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Theoretical study on the kinetics of OH radical reactions with CH3OOH and CH3CH2OOH.
    Luo J; Jia X; Gao Y; Song G; Yu Y; Wang R; Pan X
    J Comput Chem; 2011 Apr; 32(6):987-97. PubMed ID: 20949511
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State.
    Seal P; Papajak E; Truhlar DG
    J Phys Chem Lett; 2012 Jan; 3(2):264-71. PubMed ID: 26698116
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Importance of anharmonicity, recrossing effects, and quantum mechanical tunneling in transition state theory with semiclassical tunneling. A test case: the H2 + Cl hydrogen abstraction reaction.
    Sansón JA; Sánchez ML; Corchado JC
    J Phys Chem A; 2006 Jan; 110(2):589-99. PubMed ID: 16405331
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: a multi-path variational transition state theory study.
    Meana-Pañeda R; Fernández-Ramos A
    J Chem Phys; 2014 May; 140(17):174303. PubMed ID: 24811637
    [TBL] [Abstract][Full Text] [Related]  

  • 15. A model for prediction of product distributions for the reactions of phenol derivatives with hydroxyl radicals.
    Kiliç M; Koçtürk G; San N; Cinar Z
    Chemosphere; 2007 Nov; 69(9):1396-408. PubMed ID: 17574647
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Theoretical studies on the reactions CH3SCH3 with OH, CF3, and CH3 radicals.
    Zhang H; Zhang GL; Liu JY; Sun M; Liu B; Li ZS
    J Comput Chem; 2010 Nov; 31(15):2794-803. PubMed ID: 20623699
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy.
    Bao JL; Meana-Pañeda R; Truhlar DG
    Chem Sci; 2015 Oct; 6(10):5866-5881. PubMed ID: 29861912
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Theoretical studies of the reaction of hydroxyl radical with methyl acetate.
    Yang L; Liu JY; Li ZS
    J Phys Chem A; 2008 Jul; 112(28):6364-72. PubMed ID: 18564834
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Abstraction kinetics of H-atom by OH radical from pinonaldehyde (C10H16O2): ab initio and transition-state theory calculations.
    Dash MR; Rajakumar B
    J Phys Chem A; 2012 Jun; 116(24):5856-66. PubMed ID: 22356198
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Multistructural variational transition state theory: kinetics of the hydrogen abstraction from carbon-2 of 2-methyl-1-propanol by hydroperoxyl radical including all structures and torsional anharmonicity.
    Xu X; Yu T; Papajak E; Truhlar DG
    J Phys Chem A; 2012 Nov; 116(43):10480-7. PubMed ID: 23020791
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.