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Journal Abstract Search

175 related items for PubMed ID: 15267290

  • 21.
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  • 22. The structure of liquid GeSe revisited: a first principles molecular dynamics study.
    Le Roux S, Bouzid A, Boero M, Massobrio C.
    J Chem Phys; 2013 May 07; 138(17):174505. PubMed ID: 23656142
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  • 23. Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study.
    Xenides D, Randolf BR, Rode BM.
    J Chem Phys; 2005 May 01; 122(17):174506. PubMed ID: 15910044
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  • 30. Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde.
    Nielsen CB, Christiansen O, Mikkelsen KV, Kongsted J.
    J Chem Phys; 2007 Apr 21; 126(15):154112. PubMed ID: 17461619
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  • 31. The role of exchange-correlation functionals in the potential energy surface and dynamics of N(2) dissociation on W surfaces.
    Bocan GA, Díez Muiño R, Alducin M, Busnengo HF, Salin A.
    J Chem Phys; 2008 Apr 21; 128(15):154704. PubMed ID: 18433255
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  • 32. Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full configuration interaction (CI) excited-state relaxation dynamics of hydrated dielectrons.
    Larsen RE, Schwartz BJ.
    J Phys Chem B; 2006 May 18; 110(19):9681-91. PubMed ID: 16686519
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  • 36. Calculation of semiconductor band gaps with the M06-L density functional.
    Zhao Y, Truhlar DG.
    J Chem Phys; 2009 Feb 21; 130(7):074103. PubMed ID: 19239280
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  • 38. 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 15; 121(23):11542-56. PubMed ID: 15634119
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  • 40. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.
    Shkrob IA, Glover WJ, Larsen RE, Schwartz BJ.
    J Phys Chem A; 2007 Jun 21; 111(24):5232-43. PubMed ID: 17530823
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