BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

577 related articles for article (PubMed ID: 17655207)

  • 1. Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.
    Mo Y; Song L; Lin Y
    J Phys Chem A; 2007 Aug; 111(34):8291-301. PubMed ID: 17655207
    [TBL] [Abstract][Full Text] [Related]  

  • 2. The resonance energy of benzene: a revisit.
    Mo Y
    J Phys Chem A; 2009 Apr; 113(17):5163-9. PubMed ID: 19323538
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations.
    Mo Y; Gao J
    J Phys Chem B; 2006 Feb; 110(7):2976-80. PubMed ID: 16494296
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods.
    Steinmann SN; Corminboeuf C; Wu W; Mo Y
    J Phys Chem A; 2011 Jun; 115(21):5467-77. PubMed ID: 21557586
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Two-state model based on the block-localized wave function method.
    Mo Y
    J Chem Phys; 2007 Jun; 126(22):224104. PubMed ID: 17581041
    [TBL] [Abstract][Full Text] [Related]  

  • 6. The generalized block-localized wavefunction method: a case study on the conformational preference and C-O rotational barrier of formic acid.
    Jia JF; Wu HS; Mo Y
    J Chem Phys; 2012 Apr; 136(14):144315. PubMed ID: 22502526
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory.
    Mo Y; Bao P; Gao J
    Phys Chem Chem Phys; 2011 Apr; 13(15):6760-75. PubMed ID: 21369567
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Modelling energy level alignment at organic interfaces and density functional theory.
    Flores F; Ortega J; Vázquez H
    Phys Chem Chem Phys; 2009 Oct; 11(39):8658-75. PubMed ID: 20449007
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Charge transfer in the electron donor-acceptor complex BH3NH3.
    Mo Y; Song L; Wu W; Zhang Q
    J Am Chem Soc; 2004 Mar; 126(12):3974-82. PubMed ID: 15038752
    [TBL] [Abstract][Full Text] [Related]  

  • 10. How resonance assists hydrogen bonding interactions: an energy decomposition analysis.
    Beck JF; Mo Y
    J Comput Chem; 2007 Jan; 28(1):455-66. PubMed ID: 17143867
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings.
    Mo Y; Song L; Lin Y; Liu M; Cao Z; Wu W
    J Chem Theory Comput; 2012 Mar; 8(3):800-5. PubMed ID: 26593341
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping.
    Xiang Y; Warshel A
    J Phys Chem B; 2008 Jan; 112(3):1007-15. PubMed ID: 18166038
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Can QTAIM topological parameters be a measure of hydrogen bonding strength?
    Mo Y
    J Phys Chem A; 2012 May; 116(21):5240-6. PubMed ID: 22574938
    [TBL] [Abstract][Full Text] [Related]  

  • 14. The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.
    Vincent MA; Hillier IH; Morgado CA; Burton NA; Shan X
    J Chem Phys; 2008 Jan; 128(4):044313. PubMed ID: 18247955
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Silabutadienes. Internal rotations and pi-conjugation. A density functional theory study.
    Xi HW; Karni M; Apeloig Y
    J Phys Chem A; 2008 Dec; 112(50):13066-79. PubMed ID: 18850695
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Carbohydrate-aromatic pi interactions: a test of density functionals and the DFT-D method.
    Raju RK; Ramraj A; Hillier IH; Vincent MA; Burton NA
    Phys Chem Chem Phys; 2009 May; 11(18):3411-6. PubMed ID: 19421542
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.
    Li Q; Gusarov S; Evoy S; Kovalenko A
    J Phys Chem B; 2009 Jul; 113(29):9958-67. PubMed ID: 19545155
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems.
    Hodak M; Lu W; Bernholc J
    J Chem Phys; 2008 Jan; 128(1):014101. PubMed ID: 18190179
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10.
    Lu WC; Wang CZ; Schmidt MW; Bytautas L; Ho KM; Ruedenberg K
    J Chem Phys; 2004 Feb; 120(6):2638-51. PubMed ID: 15268407
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC; Li AH; Chao SD
    J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 29.