BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

132 related articles for article (PubMed ID: 26615698)

  • 1. On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation.
    Cappelli C; Monti S; Scalmani G; Barone V
    J Chem Theory Comput; 2010 May; 6(5):1660-9. PubMed ID: 26615698
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase.
    Cappelli C; Bloino J; Lipparini F; Barone V
    J Phys Chem Lett; 2012 Jul; 3(13):1766-73. PubMed ID: 26291857
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory.
    Hanson-Heine MW; George MW; Besley NA
    J Phys Chem A; 2012 May; 116(17):4417-25. PubMed ID: 22483009
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: methodology and diborane as a test case.
    Cammi R; Cappelli C; Mennucci B; Tomasi J
    J Chem Phys; 2012 Oct; 137(15):154112. PubMed ID: 23083153
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.
    Biczysko M; Panek P; Scalmani G; Bloino J; Barone V
    J Chem Theory Comput; 2010 Jul; 6(7):2115-25. PubMed ID: 26615939
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments.
    Adesokan AA; Chaban GM; Dopfer O; Gerber RB
    J Phys Chem A; 2007 Aug; 111(31):7374-81. PubMed ID: 17500546
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Computational vibrational spectroscopy of peptides and proteins in one and two dimensions.
    Jeon J; Yang S; Choi JH; Cho M
    Acc Chem Res; 2009 Sep; 42(9):1280-9. PubMed ID: 19456096
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Absorption and Emission Spectra of Solvated Molecules with the EOM-CCSD-PCM Method.
    Caricato M
    J Chem Theory Comput; 2012 Nov; 8(11):4494-502. PubMed ID: 26605609
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: reaction field, cavity field and nonequilibrium effects.
    Cappelli C; Lipparini F; Bloino J; Barone V
    J Chem Phys; 2011 Sep; 135(10):104505. PubMed ID: 21932908
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V; Lyra ML; Coutinho K; Canuto S
    J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach.
    Barone V; Carnimeo I; Scalmani G
    J Chem Theory Comput; 2013 Apr; 9(4):2052-71. PubMed ID: 26583552
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.
    Aidas K; Møgelhøj A; Kjaer H; Nielsen CB; Mikkelsen KV; Ruud K; Christiansen O; Kongsted J
    J Phys Chem A; 2007 May; 111(20):4199-210. PubMed ID: 17474726
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Continuous surface charge polarizable continuum models of solvation. I. General formalism.
    Scalmani G; Frisch MJ
    J Chem Phys; 2010 Mar; 132(11):114110. PubMed ID: 20331284
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution.
    Giovannini T; Olszòwka M; Cappelli C
    J Chem Theory Comput; 2016 Nov; 12(11):5483-5492. PubMed ID: 27704812
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model.
    Scalmani G; Frisch MJ; Mennucci B; Tomasi J; Cammi R; Barone V
    J Chem Phys; 2006 Mar; 124(9):94107. PubMed ID: 16526845
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings.
    Brauer B; Gerber RB; Kabelác M; Hobza P; Bakker JM; Abo Riziq AG; de Vries MS
    J Phys Chem A; 2005 Aug; 109(31):6974-84. PubMed ID: 16834057
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model.
    Egidi F; Barone V; Bloino J; Cappelli C
    J Chem Theory Comput; 2012 Feb; 8(2):585-97. PubMed ID: 26596607
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation.
    Ribeiro RF; Marenich AV; Cramer CJ; Truhlar DG
    J Phys Chem B; 2011 Dec; 115(49):14556-62. PubMed ID: 21875126
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Anharmonic analysis of the vibrational spectrum of ketene by density functional theory using second-order perturbative approach.
    Gupta VP
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jul; 67(3-4):870-6. PubMed ID: 17049910
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Mechanisms for Solvatochromic Shifts of Free-Base Porphine Studied with Polarizable Continuum Models and Explicit Solute-Solvent Interactions.
    Fukuda R; Ehara M
    J Chem Theory Comput; 2013 Jan; 9(1):470-80. PubMed ID: 26589048
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.