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 *

420 related articles for article (PubMed ID: 25173023)

  • 1. A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water.
    Yamada A; Kojima H; Okazaki S
    J Chem Phys; 2014 Aug; 141(8):084509. PubMed ID: 25173023
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum-classical approximation. II. Proton transfer reaction in non-polar solvent.
    Kojima H; Yamada A; Okazaki S
    J Chem Phys; 2015 May; 142(17):174502. PubMed ID: 25956108
    [TBL] [Abstract][Full Text] [Related]  

  • 3. A quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution based on the framework of mixed quantum-classical molecular dynamics.
    Yamada A; Okazaki S
    J Chem Phys; 2008 Jan; 128(4):044507. PubMed ID: 18247969
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Mixed quantum classical calculation of proton transfer reaction rates: from deep tunneling to over the barrier regimes.
    Xie W; Xu Y; Zhu L; Shi Q
    J Chem Phys; 2014 May; 140(17):174105. PubMed ID: 24811623
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A surface hopping method for chemical reaction dynamics in solution described by diabatic representation: an analysis of tunneling and thermal activation.
    Yamada A; Okazaki S
    J Chem Phys; 2006 Mar; 124(9):94110. PubMed ID: 16526848
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Kinetic isotope effects for concerted multiple proton transfer: a direct dynamics study of an active-site model of carbonic anhydrase II.
    Smedarchina Z; Siebrand W; Fernández-Ramos A; Cui Q
    J Am Chem Soc; 2003 Jan; 125(1):243-51. PubMed ID: 12515527
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Sampling the proton transfer reaction coordinate in mixed quantum-classical molecular dynamics simulations.
    Ka BJ; Thompson WH
    J Phys Chem A; 2012 Jan; 116(2):832-8. PubMed ID: 22148746
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Recent experimental advances on excited-state intramolecular proton coupled electron transfer reaction.
    Hsieh CC; Jiang CM; Chou PT
    Acc Chem Res; 2010 Oct; 43(10):1364-74. PubMed ID: 20954751
    [TBL] [Abstract][Full Text] [Related]  

  • 9. A mixed quantum-classical molecular dynamics study of the hydroxyl stretch in methanol/carbon tetrachloride mixtures III: nonequilibrium hydrogen-bond dynamics and infrared pump-probe spectra.
    Kwac K; Geva E
    J Phys Chem B; 2013 Jun; 117(25):7737-49. PubMed ID: 23713405
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Intramolecular proton transfer in malonaldehyde: accurate multilayer multi-configurational time-dependent Hartree calculations.
    Hammer T; Manthe U
    J Chem Phys; 2011 Jun; 134(22):224305. PubMed ID: 21682512
    [TBL] [Abstract][Full Text] [Related]  

  • 11. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Application of Schrödinger equation to study the tunnelling dynamics of proton transfer in the hydrogen bond of 2,5-dinitrobenzoic acid: proton T1 T1rho, and deuteron T1 relaxation methods.
    Latanowicz L; Medycki W
    J Phys Chem A; 2007 Feb; 111(7):1351-7. PubMed ID: 17263515
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Quantum dynamics study of H+NH3-->H2+NH2 reaction.
    Zhang XQ; Cui Q; Zhang JZ; Han KL
    J Chem Phys; 2007 Jun; 126(23):234304. PubMed ID: 17600417
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory.
    Tao Z; Yu Q; Roy S; Hammes-Schiffer S
    Acc Chem Res; 2021 Nov; 54(22):4131-4141. PubMed ID: 34726895
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Quantum dynamics study of the Cl + CH4 → HCl + CH3 reaction: reactive resonance, vibrational excitation reactivity, and rate constants.
    Meng F; Yan W; Wang D
    Phys Chem Chem Phys; 2012 Oct; 14(39):13656-62. PubMed ID: 22964797
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath.
    Kim SY; Hammes-Schiffer S
    J Chem Phys; 2006 Jun; 124(24):244102. PubMed ID: 16821968
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Progress in the theory of mixed quantum-classical dynamics.
    Kapral R
    Annu Rev Phys Chem; 2006; 57():129-57. PubMed ID: 16599807
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Description of bound reactive dynamics within the approximate quantum trajectory framework.
    Garashchuk S
    J Phys Chem A; 2009 Apr; 113(16):4451-6. PubMed ID: 19290585
    [TBL] [Abstract][Full Text] [Related]  

  • 19. An analysis of model proton-coupled electron transfer reactions via the mixed quantum-classical Liouville approach.
    Shakib FA; Hanna G
    J Chem Phys; 2014 Jul; 141(4):044122. PubMed ID: 25084896
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction.
    Rekik N; Hsieh CY; Freedman H; Hanna G
    J Chem Phys; 2013 Apr; 138(14):144106. PubMed ID: 24981527
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 21.