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 *

150 related articles for article (PubMed ID: 17299740)

  • 1. Wavelet transform analysis of ab initio molecular dynamics simulation: application to core-excitation dynamics of BF3.
    Otsuka T; Nakai H
    J Comput Chem; 2007 Apr; 28(6):1137-44. PubMed ID: 17299740
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: energy transfer spectrogram.
    Yamauchi Y; Nakai H
    J Chem Phys; 2005 Jul; 123(3):34101. PubMed ID: 16080724
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Ab initio molecular dynamics with discrete variable representation basis sets: techniques and application to liquid water.
    Lee HS; Tuckerman ME
    J Phys Chem A; 2006 Apr; 110(16):5549-60. PubMed ID: 16623489
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Short-time Fourier transform analysis of ab initio molecular dynamics simulation: collision reaction between CN and C4H6.
    Tamaoki M; Yamauchi Y; Nakai H
    J Comput Chem; 2005 Apr; 26(5):436-42. PubMed ID: 15688439
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Short-time Fourier transform analysis of ab initio molecular dynamics simulation: collision reaction between NH+4 (NH3)2 and NH3.
    Yamauchi Y; Nakai H; Okada Y
    J Chem Phys; 2004 Dec; 121(22):11098-103. PubMed ID: 15634062
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.
    Sumner I; Iyengar SS
    J Phys Chem A; 2007 Oct; 111(41):10313-24. PubMed ID: 17894476
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Ab initio centroid path integral molecular dynamics: application to vibrational dynamics of diatomic molecular systems.
    Ohta Y; Ohta K; Kinugawa K
    J Chem Phys; 2004 Jan; 120(1):312-20. PubMed ID: 15267291
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde.
    Wong SY; Benoit DM; Lewerenz M; Brown A; Roy PN
    J Chem Phys; 2011 Mar; 134(9):094110. PubMed ID: 21384953
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer.
    Yamauchi Y; Ozawa S; Nakai H
    J Phys Chem A; 2007 Mar; 111(11):2062-6. PubMed ID: 17388294
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.
    Sumner I; Iyengar SS
    J Chem Phys; 2008 Aug; 129(5):054109. PubMed ID: 18698890
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.
    Lee HS; Tuckerman ME
    J Chem Phys; 2007 Apr; 126(16):164501. PubMed ID: 17477608
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clusters.
    Iyengar SS
    J Chem Phys; 2005 Aug; 123(8):084310. PubMed ID: 16164294
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Aqueous solutions: state of the art in ab initio molecular dynamics.
    Hassanali AA; Cuny J; Verdolino V; Parrinello M
    Philos Trans A Math Phys Eng Sci; 2014 Mar; 372(2011):20120482. PubMed ID: 24516179
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Insights into the structure and dynamics of a room-temperature ionic liquid: ab initio molecular dynamics simulation studies of 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]-CO2 mixture.
    Bhargava BL; Balasubramanian S
    J Phys Chem B; 2007 May; 111(17):4477-87. PubMed ID: 17417900
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation.
    Atsumi T; Nakai H
    J Chem Phys; 2008 Mar; 128(9):094101. PubMed ID: 18331081
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.
    Castro-Palacios JC; Rubayo-Soneira J; Ishii K; Yamashita K
    J Chem Phys; 2007 Apr; 126(13):134315. PubMed ID: 17430040
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Charge-transfer-to-solvent-driven dissolution dynamics of I- (H2O)2-5 upon excitation: excited-state ab initio molecular dynamics simulations.
    KoĊ‚aski M; Lee HM; Pak C; Kim KS
    J Am Chem Soc; 2008 Jan; 130(1):103-12. PubMed ID: 18069831
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Ab initio Ehrenfest dynamics.
    Li X; Tully JC; Schlegel HB; Frisch MJ
    J Chem Phys; 2005 Aug; 123(8):084106. PubMed ID: 16164281
    [TBL] [Abstract][Full Text] [Related]  

  • 19. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Constrained dynamics and extraction of normal modes from ab initio molecular dynamics: application to ammonia.
    Siddick MM; Ackland GJ; Morrison CA
    J Chem Phys; 2006 Aug; 125(6):64707. PubMed ID: 16942305
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.