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 *

137 related articles for article (PubMed ID: 21495661)

  • 1. Gas-phase and Ar-matrix SQM scaling factors for various DFT functionals with basis sets including polarization and diffuse functions.
    Fábri C; Szidarovszky T; Magyarfalvi G; Tarczay G
    J Phys Chem A; 2011 May; 115(18):4640-9. PubMed ID: 21495661
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Application of the multi-parameter SQM harmonic force field, and ESFF harmonic frequencies scaling procedures to the determination of the vibrational spectra of silicon- and sulfur(II)-containing compounds.
    Borowski P; Ruiz TP; Barczak M; Pilorz K; Pasieczna-Patkowska S
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb; 86():571-85. PubMed ID: 22153593
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
    Liu Y; Zhao J; Li F; Chen Z
    J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Transferable specific scaling factors for interpretation of infrared spectra of biomolecules from density functional theory.
    Bouteiller Y; Gillet JC; Grégoire G; Schermann JP
    J Phys Chem A; 2008 Nov; 112(46):11656-60. PubMed ID: 18942809
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
    Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
    J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets.
    Laury ML; Carlson MJ; Wilson AK
    J Comput Chem; 2012 Nov; 33(30):2380-7. PubMed ID: 22815183
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model.
    Legler CR; Brown NR; Dunbar RA; Harness MD; Nguyen K; Oyewole O; Collier WB
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jun; 145():15-24. PubMed ID: 25766474
    [TBL] [Abstract][Full Text] [Related]  

  • 8. An evaluation of scaling factors for multiparameter scaling procedures based on DFT force fields.
    Borowski P
    J Phys Chem A; 2012 Apr; 116(15):3866-80. PubMed ID: 22372987
    [TBL] [Abstract][Full Text] [Related]  

  • 9. State of the art theoretical study and comparison to experiment for the phenol...argon complex.
    Cerný J; Tong X; Hobza P; Müller-Dethlefs K
    J Chem Phys; 2008 Mar; 128(11):114319. PubMed ID: 18361583
    [TBL] [Abstract][Full Text] [Related]  

  • 10. An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to 1,2,4-triazole derivatives.
    Borowski P; Pilorz K; Pitucha M
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 May; 75(5):1470-5. PubMed ID: 20189449
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets.
    Laury ML; Boesch SE; Haken I; Sinha P; Wheeler RA; Wilson AK
    J Comput Chem; 2011 Aug; 32(11):2339-47. PubMed ID: 21598273
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Vibrational spectroscopic analysis of 2-chlorotoluene and 2-bromotoluene: a combined experimental and theoretical study.
    Govindarajan M; Ganasan K; Periandy S; Karabacak M; Mohan S
    Spectrochim Acta A Mol Biomol Spectrosc; 2010 Dec; 77(5):1005-13. PubMed ID: 20869295
    [TBL] [Abstract][Full Text] [Related]  

  • 13. The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines.
    Wang J; Gu J; Leszczynski J
    J Comput Chem; 2012 Jul; 33(19):1587-93. PubMed ID: 22514093
    [TBL] [Abstract][Full Text] [Related]  

  • 14. H-bonded clusters in the trimethylamine/water system: a matrix isolation and computational study.
    Rozenberg M; Loewenschuss A; Nielsen CJ
    J Phys Chem A; 2012 Apr; 116(16):4089-96. PubMed ID: 22489577
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI; Erhardt PW
    J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets.
    Kashinski DO; Chase GM; Nelson RG; Di Nallo OE; Scales AN; VanderLey DL; Byrd EF
    J Phys Chem A; 2017 Mar; 121(11):2265-2273. PubMed ID: 28182415
    [TBL] [Abstract][Full Text] [Related]  

  • 17. The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.
    Zierkiewicz W; Komorowski L; Michalska D; Cerny J; Hobza P
    J Phys Chem B; 2008 Dec; 112(51):16734-40. PubMed ID: 19367910
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides.
    Kang YK; Byun BJ
    J Comput Chem; 2010 Dec; 31(16):2915-23. PubMed ID: 20564333
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Acid-base thermochemistry of gaseous oxygen and sulfur substituted amino acids (Ser, Thr, Cys, Met).
    Riffet V; Frison G; Bouchoux G
    Phys Chem Chem Phys; 2011 Nov; 13(41):18561-80. PubMed ID: 21947236
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules.
    Lai TY; Yang CY; Lin HJ; Yang CY; Hu WP
    J Chem Phys; 2011 Jun; 134(24):244110. PubMed ID: 21721615
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.