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 *

243 related articles for article (PubMed ID: 19673553)

  • 1. Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine.
    Respondek I; Benoit DM
    J Chem Phys; 2009 Aug; 131(5):054109. PubMed ID: 19673553
    [TBL] [Abstract][Full Text] [Related]  

  • 2. On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides.
    Pele L; Gerber RB
    J Chem Phys; 2008 Apr; 128(16):165105. PubMed ID: 18447509
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme.
    Benoit DM
    J Chem Phys; 2004 Jan; 120(2):562-73. PubMed ID: 15267890
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers.
    Benoit DM
    J Chem Phys; 2008 Dec; 129(23):234304. PubMed ID: 19102529
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.
    Benoit DM
    J Chem Phys; 2006 Dec; 125(24):244110. PubMed ID: 17199343
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6.
    Yagi K; Hirao K; Taketsugu T; Schmidt MW; Gordon MS
    J Chem Phys; 2004 Jul; 121(3):1383-9. PubMed ID: 15260682
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Anharmonic vibrational spectroscopy calculations for proton-bound amino acid dimers.
    Adesokan AA; Gerber RB
    J Phys Chem A; 2009 Mar; 113(10):1905-12. PubMed ID: 19061325
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.
    Scribano Y; Lauvergnat DM; Benoit DM
    J Chem Phys; 2010 Sep; 133(9):094103. PubMed ID: 20831311
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches.
    Kjaergaard HG; Garden AL; Chaban GM; Gerber RB; Matthews DA; Stanton JF
    J Phys Chem A; 2008 May; 112(18):4324-35. PubMed ID: 18407701
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Anharmonic vibrational calculations modeling the raman spectra of intermediates in the photoactive yellow protein (PYP) photocycle.
    Adesokan AA; Pan D; Fredj E; Mathies RA; Gerber RB
    J Am Chem Soc; 2007 Apr; 129(15):4584-94. PubMed ID: 17378558
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties.
    Kongsted J; Christiansen O
    J Chem Phys; 2006 Sep; 125(12):124108. PubMed ID: 17014167
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ab initio vibrational calculations for H2SO4 and H2SO4 x H2O: spectroscopy and the nature of the anharmonic couplings.
    Miller Y; Chaban GM; Gerber RB
    J Phys Chem A; 2005 Jul; 109(29):6565-74. PubMed ID: 16834003
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70).
    Witek HA; Irle S; Zheng G; de Jong WA; Morokuma K
    J Chem Phys; 2006 Dec; 125(21):214706. PubMed ID: 17166039
    [TBL] [Abstract][Full Text] [Related]  

  • 14. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.
    Keçeli M; Hirata S; Yagi K
    J Chem Phys; 2010 Jul; 133(3):034110. PubMed ID: 20649311
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.
    Dracínský M; Kaminský J; Bour P
    J Chem Phys; 2009 Mar; 130(9):094106. PubMed ID: 19275395
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Efficient configuration selection scheme for vibrational second-order perturbation theory.
    Yagi K; Hirata S; Hirao K
    J Chem Phys; 2007 Jul; 127(3):034111. PubMed ID: 17655435
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Vibrational spectroscopy of triacetone triperoxide (TATP): anharmonic fundamentals, overtones and combination bands.
    Brauer B; Dubnikova F; Zeiri Y; Kosloff R; Gerber RB
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec; 71(4):1438-45. PubMed ID: 18554978
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies.
    Danecek P; Bour P
    J Comput Chem; 2007 Jul; 28(10):1617-24. PubMed ID: 17340607
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Calculation of vibrational frequencies through a variational reduced-coupling approach.
    Scribano Y; Benoit DM
    J Chem Phys; 2007 Oct; 127(16):164118. PubMed ID: 17979330
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF-.
    Hirata S; Yagi K; Perera SA; Yamazaki S; Hirao K
    J Chem Phys; 2008 Jun; 128(21):214305. PubMed ID: 18537420
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 13.