BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

245 related articles for article (PubMed ID: 15836398)

  • 1. Geometry optimization of periodic systems using internal coordinates.
    Bucko T; Hafner J; Angyán JG
    J Chem Phys; 2005 Mar; 122(12):124508. PubMed ID: 15836398
    [TBL] [Abstract][Full Text] [Related]  

  • 2. First-principle calculation of reduced masses in vibrational analysis using generalized internal coordinates: some crucial aspects and examples.
    Stare J
    J Chem Inf Model; 2007; 47(3):840-50. PubMed ID: 17487962
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Algorithm for normal mode analysis with general internal coordinates.
    Kamiya K; Sugawara Y; Umeyama H
    J Comput Chem; 2003 May; 24(7):826-41. PubMed ID: 12692792
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.
    Bučko T; Hafner J; Lebègue S; Ángyán JG
    J Phys Chem A; 2010 Nov; 114(43):11814-24. PubMed ID: 20923175
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.
    Vreven T; Morokuma K; Farkas O; Schlegel HB; Frisch MJ
    J Comput Chem; 2003 Apr; 24(6):760-9. PubMed ID: 12666168
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Parametrization of analytic interatomic potential functions using neural networks.
    Malshe M; Narulkar R; Raff LM; Hagan M; Bukkapatnam S; Komanduri R
    J Chem Phys; 2008 Jul; 129(4):044111. PubMed ID: 18681638
    [TBL] [Abstract][Full Text] [Related]  

  • 7. EXAFS and XANES investigation of the ETS-10 microporous titanosilicate.
    Prestipino C; Solari PL; Lamberti C
    J Phys Chem B; 2005 Jul; 109(27):13132-7. PubMed ID: 16852634
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Geometry optimization of molecular clusters and complexes using scaled internal coordinates.
    Maslen PE
    J Chem Phys; 2005 Jan; 122(1):14104. PubMed ID: 15638639
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Geometry optimization in density functional methods.
    Reveles JU; Köster AM
    J Comput Chem; 2004 Jul; 25(9):1109-16. PubMed ID: 15116354
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Ab initio all-electron periodic Hartree-Fock study of hydrostatic compression of pentaerythritol tetranitrate.
    Brand HV
    J Phys Chem B; 2005 Jul; 109(28):13668-75. PubMed ID: 16852713
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Geometry optimization for peptides and proteins: comparison of Cartesian and internal coordinates.
    Koslover EF; Wales DJ
    J Chem Phys; 2007 Dec; 127(23):234105. PubMed ID: 18154373
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Modeling bulk and surface Pt using the "Gaussian and plane wave" density functional theory formalism: validation and comparison to k-point plane wave calculations.
    Santarossa G; Vargas A; Iannuzzi M; Pignedoli CA; Passerone D; Baiker A
    J Chem Phys; 2008 Dec; 129(23):234703. PubMed ID: 19102548
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Using internal coordinates to describe photoinduced geometry changes in MLCT excited states.
    Waterland MR; Howell SL; Gordon KC
    J Phys Chem A; 2007 May; 111(21):4604-11. PubMed ID: 17488100
    [TBL] [Abstract][Full Text] [Related]  

  • 14. On updating torsion angles of molecular conformations.
    Choi V
    J Chem Inf Model; 2006; 46(1):438-44. PubMed ID: 16426078
    [TBL] [Abstract][Full Text] [Related]  

  • 15. The choice of internal coordinates in complex chemical systems.
    Németh K; Challacombe M; Van Veenendaal M
    J Comput Chem; 2010 Jul; 31(10):2078-86. PubMed ID: 20087903
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Geometry optimization of crystals by the quasi-independent curvilinear coordinate approximation.
    Németh K; Challacombe M
    J Chem Phys; 2005 Nov; 123(19):194112. PubMed ID: 16321081
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Ab initio investigation of structure and cohesive energy of crystalline urea.
    Civalleri B; Doll K; Zicovich-Wilson CM
    J Phys Chem B; 2007 Jan; 111(1):26-33. PubMed ID: 17201425
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Accurate first principles prediction of 17O NMR parameters in SiO2: assignment of the zeolite ferrierite spectrum.
    Profeta M; Mauri F; Pickard CJ
    J Am Chem Soc; 2003 Jan; 125(2):541-8. PubMed ID: 12517169
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals.
    Labat F; Baranek P; Domain C; Minot C; Adamo C
    J Chem Phys; 2007 Apr; 126(15):154703. PubMed ID: 17461655
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.
    Marsman M; Grüneis A; Paier J; Kresse G
    J Chem Phys; 2009 May; 130(18):184103. PubMed ID: 19449904
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 13.