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 *

223 related articles for article (PubMed ID: 20059053)

  • 1. Higher-order symplectic integration in Born-Oppenheimer molecular dynamics.
    Odell A; Delin A; Johansson B; Bock N; Challacombe M; Niklasson AM
    J Chem Phys; 2009 Dec; 131(24):244106. PubMed ID: 20059053
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Time-reversible ab initio molecular dynamics.
    Niklasson AM; Tymczak CJ; Challacombe M
    J Chem Phys; 2007 Apr; 126(14):144103. PubMed ID: 17444697
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Extended Born-Oppenheimer molecular dynamics.
    Niklasson AM
    Phys Rev Lett; 2008 Mar; 100(12):123004. PubMed ID: 18517861
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Geometric integration in Born-Oppenheimer molecular dynamics.
    Odell A; Delin A; Johansson B; Cawkwell MJ; Niklasson AM
    J Chem Phys; 2011 Dec; 135(22):224105. PubMed ID: 22168678
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation.
    Niklasson AM; Steneteg P; Odell A; Bock N; Challacombe M; Tymczak CJ; Holmström E; Zheng G; Weber V
    J Chem Phys; 2009 Jun; 130(21):214109. PubMed ID: 19508058
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Next generation extended Lagrangian first principles molecular dynamics.
    Niklasson AMN
    J Chem Phys; 2017 Aug; 147(5):054103. PubMed ID: 28789552
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.
    Souvatzis P; Niklasson AM
    J Chem Phys; 2013 Dec; 139(21):214102. PubMed ID: 24320359
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Density-Matrix Based Extended Lagrangian Born-Oppenheimer Molecular Dynamics.
    Niklasson AMN
    J Chem Theory Comput; 2020 Jun; 16(6):3628-3640. PubMed ID: 32364707
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.
    Cawkwell MJ; Coe JD; Yadav SK; Liu XY; Niklasson AM
    J Chem Theory Comput; 2015 Jun; 11(6):2697-704. PubMed ID: 26575565
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.
    Cawkwell MJ; Niklasson AM
    J Chem Phys; 2012 Oct; 137(13):134105. PubMed ID: 23039583
    [TBL] [Abstract][Full Text] [Related]  

  • 11. First principles molecular dynamics without self-consistent field optimization.
    Souvatzis P; Niklasson AM
    J Chem Phys; 2014 Jan; 140(4):044117. PubMed ID: 25669515
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.
    Herbert JM; Head-Gordon M
    J Chem Phys; 2004 Dec; 121(23):11542-56. PubMed ID: 15634119
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Molecular dynamics integration and molecular vibrational theory. II. Simulation of nonlinear molecules.
    Praprotnik M; Janezic D
    J Chem Phys; 2005 May; 122(17):174102. PubMed ID: 15910018
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems.
    Iyengar SS; Jakowski J
    J Chem Phys; 2005 Mar; 122(11):114105. PubMed ID: 15836199
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Extended Lagrangian Born-Oppenheimer molecular dynamics using a Krylov subspace approximation.
    Niklasson AMN
    J Chem Phys; 2020 Mar; 152(10):104103. PubMed ID: 32171197
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Higher-order response in O(N) by perturbed projection.
    Weber V; Niklasson AM; Challacombe M
    J Chem Phys; 2005 Jul; 123(4):044106. PubMed ID: 16095345
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Non-Born-Oppenheimer quantum chemistry on the fly with continuous path branching due to nonadiabatic and intense optical interactions.
    Yonehara T; Takatsuka K
    J Chem Phys; 2010 Jun; 132(24):244102. PubMed ID: 20590176
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Nonorthogonal density-matrix perturbation theory.
    Niklasson AM; Weber V; Challacombe M
    J Chem Phys; 2005 Jul; 123(4):044107. PubMed ID: 16095346
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Graph-based quantum response theory and shadow Born-Oppenheimer molecular dynamics.
    Negre CFA; Wall ME; Niklasson AMN
    J Chem Phys; 2023 Feb; 158(7):074108. PubMed ID: 36813723
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.