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 *

345 related articles for article (PubMed ID: 20950015)

  • 21. FT-Raman and FT-IR spectra, ab initio and density functional studies of 3,4-dichlorobenzyl alcohol.
    Sundaraganesan N; Anand B; Jian FF; Zhao P
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Nov; 65(3-4):826-32. PubMed ID: 16574470
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Explicit dynamical electron-proton correlation in the nuclear-electronic orbital framework.
    Swalina C; Pak MV; Chakraborty A; Hammes-Schiffer S
    J Phys Chem A; 2006 Aug; 110(33):9983-7. PubMed ID: 16913669
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Ab initio melting curve of copper by the phase coexistence approach.
    Vocadlo L; Alfè D; Price GD; Gillan MJ
    J Chem Phys; 2004 Feb; 120(6):2872-8. PubMed ID: 15268434
    [TBL] [Abstract][Full Text] [Related]  

  • 24. 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]  

  • 25. Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2-amino-5-methylphenol.
    Sundaraganesan N; Anand B; Joshua BD
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun; 67(2):550-8. PubMed ID: 16996297
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study.
    Sebastian S; Sundaraganesan N; Manoharan S
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Oct; 74(2):312-23. PubMed ID: 19581124
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Adsorption and vibrational spectroscopy of CO on mordenite: Ab initio density-functional study.
    Bucko T; Hafner J; Benco L
    J Phys Chem B; 2005 Apr; 109(15):7345-57. PubMed ID: 16851841
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Proton momentum distribution in water: an open path integral molecular dynamics study.
    Morrone JA; Srinivasan V; Sebastiani D; Car R
    J Chem Phys; 2007 Jun; 126(23):234504. PubMed ID: 17600422
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results.
    Orlando R; Lacivita V; Bast R; Ruud K
    J Chem Phys; 2010 Jun; 132(24):244106. PubMed ID: 20590180
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Intermolecular charge transfer and hydrogen bonding in solid furan.
    Montejo M; Navarro A; Kearley GJ; Vázquez J; López-González JJ
    J Am Chem Soc; 2004 Nov; 126(46):15087-95. PubMed ID: 15548006
    [TBL] [Abstract][Full Text] [Related]  

  • 31. The very short hydrogen bond in the pyridine N-oxide - trichloroacetic Acid complex: an inelastic neutron scattering and computational study.
    Stare J; Hartl M; Daemen L; Eckert J
    Acta Chim Slov; 2011 Sep; 58(3):521-7. PubMed ID: 24062112
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach.
    Pisani C; Erba A; Ferrabone M; Dovesi R
    J Chem Phys; 2012 Jul; 137(4):044114. PubMed ID: 22852604
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Molecular structure and vibrational spectra of 3-chloro-4-fluoro benzonitrile by ab initio HF and density functional method.
    Sundaraganesan N; Meganathan C; Joshua BD; Mani P; Jayaprakash A
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec; 71(3):1134-9. PubMed ID: 18448383
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
    Izvekov S; Voth GA
    J Phys Chem B; 2005 Apr; 109(14):6573-86. PubMed ID: 16851738
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
    Jurecka P; Cerný J; Hobza P; Salahub DR
    J Comput Chem; 2007 Jan; 28(2):555-69. PubMed ID: 17186489
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Polarization and bonding of the intrinsic characteristic contours of hydrogen and fluorine atoms of forming a hydrogen fluoride molecule based on an ab initio study.
    Yang ZZ; Zhao DX; Wu Y
    J Chem Phys; 2004 Aug; 121(8):3452-62. PubMed ID: 15303909
    [TBL] [Abstract][Full Text] [Related]  

  • 37. The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.
    Ferrero M; Civalleri B; Rérat M; Orlando R; Dovesi R
    J Chem Phys; 2009 Dec; 131(21):214704. PubMed ID: 19968357
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.
    Lee HS; Tuckerman ME
    J Chem Phys; 2006 Oct; 125(15):154507. PubMed ID: 17059272
    [TBL] [Abstract][Full Text] [Related]  

  • 39. On the quantum nature of an excess proton in liquid hydrogen fluoride.
    Raugei S; Klein ML
    Chemphyschem; 2004 Oct; 5(10):1569-76. PubMed ID: 15535556
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Vibrational spectra and assignments of 3-aminobenzyl alcohol by ab initio Hartree-Fock and density functional method.
    Sundaraganesan N; Anand B; Meganathan C; Joshua BD; Saleem H
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jan; 69(1):198-204. PubMed ID: 17512242
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 18.