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 *

133 related articles for article (PubMed ID: 12720471)

  • 1. Scratching the surface of buckminsterfullerene: the barriers for Stone-Wales transformation through symmetric and asymmetric transition states.
    Bettinger HF; Yakobson BI; Scuseria GE
    J Am Chem Soc; 2003 May; 125(18):5572-80. PubMed ID: 12720471
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Computational study of the Stone-Wales transformation in C36.
    Jin YF; Hao C
    J Phys Chem A; 2005 Mar; 109(12):2875-7. PubMed ID: 16833604
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Hydrogen atom mediated Stone-Wales rearrangement of pyracyclene: a model for annealing in fullerene formation.
    Nimlos MR; Filley J; McKinnon JT
    J Phys Chem A; 2005 Nov; 109(43):9896-903. PubMed ID: 16833306
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Role of four-membered rings in C32 fullerene stability and mechanisms of generalized Stone-Wales transformation: a density functional theory investigation.
    Wang W; Dang J; Zhao X
    Phys Chem Chem Phys; 2011 Aug; 13(32):14629-35. PubMed ID: 21755096
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Potential energy surface and unimolecular dynamics of stretched n-butane.
    Lourderaj U; McAfee JL; Hase WL
    J Chem Phys; 2008 Sep; 129(9):094701. PubMed ID: 19044880
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
    Champagne B; Botek E; Nakano M; Nitta T; Yamaguchi K
    J Chem Phys; 2005 Mar; 122(11):114315. PubMed ID: 15839724
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. 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]  

  • 9. Mechanistic insights into NO3* induced self-terminating radical oxygenations, part 1: a computational study on NO3* and its addition to alkynes.
    Wille U; Dreessen T
    J Phys Chem A; 2006 Feb; 110(6):2195-203. PubMed ID: 16466256
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Direct ab initio dynamics study on the rate constants and kinetics isotope effects of CH(3)O+H-->CH(2)O+H(2) reaction.
    Li QS; Zhang Y; Zhang S
    J Chem Phys; 2004 Nov; 121(19):9474-80. PubMed ID: 15538868
    [TBL] [Abstract][Full Text] [Related]  

  • 11. DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site.
    Bertini L; Greco C; De Gioia L; Fantucci P
    J Phys Chem A; 2009 May; 113(19):5657-70. PubMed ID: 19378958
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Binding energy curves from nonempirical density functionals. I. Covalent bonds in closed-shell and radical molecules.
    Ruzsinszky A; Perdew JP; Csonka GI
    J Phys Chem A; 2005 Dec; 109(48):11006-14. PubMed ID: 16331944
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Addition of carbenes to the sidewalls of single-walled carbon nanotubes.
    Bettinger HF
    Chemistry; 2006 May; 12(16):4372-9. PubMed ID: 16555363
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A; Poteau R; Vela A; Daudey JP
    J Chem Phys; 2005 Apr; 122(16):164306. PubMed ID: 15945683
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).
    Bento AP; Solà M; Bickelhaupt FM
    J Comput Chem; 2005 Nov; 26(14):1497-504. PubMed ID: 16092145
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio static and molecular dynamics study of 4-styrylpyridine.
    Lawson Daku LM; Linares J; Boillot ML
    Chemphyschem; 2007 Jun; 8(9):1402-16. PubMed ID: 17530730
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-.
    An W; Gao Y; Bulusu S; Zeng XC
    J Chem Phys; 2005 May; 122(20):204109. PubMed ID: 15945715
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization.
    de Jong GT; Solà M; Visscher L; Bickelhaupt FM
    J Chem Phys; 2004 Nov; 121(20):9982-92. PubMed ID: 15549873
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Gaussian basis set of double zeta quality for atoms K through Kr: application in DFT calculations of molecular properties.
    Camiletti GG; Machado SF; Jorge FE
    J Comput Chem; 2008 Nov; 29(14):2434-44. PubMed ID: 18612996
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
    Imamura Y; Otsuka T; Nakai H
    J Comput Chem; 2007 Sep; 28(12):2067-74. PubMed ID: 17436256
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.