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 *

126 related articles for article (PubMed ID: 23831045)

  • 1. Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol.
    Ségerie A; Lin LL; Liégeois V; Luo Y; Champagne B
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Feb; 119():34-41. PubMed ID: 23831045
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Basis set and density functional dependence of vibrational Raman optical activity calculations.
    Reiher M; Liégeois V; Ruud K
    J Phys Chem A; 2005 Aug; 109(33):7567-74. PubMed ID: 16834126
    [TBL] [Abstract][Full Text] [Related]  

  • 3. A vibrational and DFT study of M(diimine)(dithiolate) complexes and their complexation route.
    Makedonas C; Mitsopoulou CA
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Jul; 64(4):918-30. PubMed ID: 16455293
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Study of the thymine molecule: equilibrium structure from joint analysis of gas-phase electron diffraction and microwave data and assignment of vibrational spectra using results of ab initio calculations.
    Vogt N; Khaikin LS; Grikina OE; Rykov AN; Vogt J
    J Phys Chem A; 2008 Aug; 112(33):7662-70. PubMed ID: 18665577
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A theoretical systematic study of a series of isocyanopolyynes.
    Vichietti RM; Haiduke RL
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct; 114():197-204. PubMed ID: 23770509
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Vibrational spectra of cyclopentadienylphosphine: infrared and theoretical studies from DFT anharmonic potentials.
    Benidar A; Guillemin JC; Bégué D; Pouchan C
    J Phys Chem A; 2007 Nov; 111(43):10961-8. PubMed ID: 17918917
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Factors Contributing to the Accuracy of Harmonic Force Field Calculations for Water.
    Cortez MH; Brinkmann NR; Polik WF; Taylor PR; Bomble YJ; Stanton JF
    J Chem Theory Comput; 2007 Jul; 3(4):1267-74. PubMed ID: 26633200
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Conformational stability, structural parameters and vibrational assignment from variable temperature infrared spectra of krypton solutions and ab initio calculations of ethylisothiocyanate.
    Durig JR; Zheng C
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):783-95. PubMed ID: 17433767
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.
    Mackie ID; DiLabio GA
    J Chem Phys; 2011 Oct; 135(13):134318. PubMed ID: 21992316
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Conventional strain energies of azetidine and phosphetane: can density functional theory yield reliable results?
    Smith SA; Hand KE; Love ML; Hill G; Magers DH
    J Comput Chem; 2013 Mar; 34(7):558-65. PubMed ID: 23108674
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics.
    Fry JL; Nizkorodov SA; Okumura M; Roehl CM; Francisco JS; Wennberg PO
    J Chem Phys; 2004 Jul; 121(3):1432-48. PubMed ID: 15260688
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities.
    Cheeseman JR; Frisch MJ
    J Chem Theory Comput; 2011 Oct; 7(10):3323-34. PubMed ID: 26598166
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Conformational stability of cyclobutanol from temperature dependent infrared spectra of xenon solutions, r0 structural parameters, ab initio calculations and vibrational assignment.
    Durig JR; Ganguly A; El Defrawy AM; Gounev TK; Guirgis GA
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec; 71(4):1379-89. PubMed ID: 18602334
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Theoretical insight into the inelastic electron tunneling spectra of an anil derivative.
    Ségerie A; Liégeois V; Champagne B; Lin LL; Luo Y
    J Phys Chem A; 2013 Dec; 117(48):12783-95. PubMed ID: 24188159
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Accurate intermolecular ground state potential of the Ar-N2 van der Waals complex.
    Munteanu CR; Cacheiro JL; Fernández B
    J Chem Phys; 2004 Dec; 121(21):10419-25. PubMed ID: 15549922
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Basis set dependence of higher-order correlation effects in π-type interactions.
    Carrell EJ; Thorne CM; Tschumper GS
    J Chem Phys; 2012 Jan; 136(1):014103. PubMed ID: 22239765
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Role of OH-stretch/torsion coupling and quantum yield effects in the first OH overtone spectrum of cis-cis HOONO.
    McCoy AB; Fry JL; Francisco JS; Mollner AK; Okumura M
    J Chem Phys; 2005 Mar; 122(10):104311. PubMed ID: 15836319
    [TBL] [Abstract][Full Text] [Related]  

  • 18. From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
    Kupka T; Stachów M; Nieradka M; Kaminsky J; Pluta T; Sauer SP
    Magn Reson Chem; 2011 May; 49(5):231-6. PubMed ID: 21387405
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Theoretical simulation of vibrational sum-frequency generation spectra from density functional theory: application to p-nitrothiophenol and 2,4-dinitroaniline.
    Guthmuller J; Cecchet F; Lis D; Caudano Y; Mani AA; Thiry PA; Peremans A; Champagne B
    Chemphyschem; 2009 Aug; 10(12):2132-42. PubMed ID: 19514032
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Accurate intermolecular ground state potential of the Ne-N2 van der Waals complex.
    Munteanu CR; López Cacheiro J; Fernández B
    J Chem Phys; 2004 May; 120(19):9104-12. PubMed ID: 15267846
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.