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Journal Abstract Search

488 related items for PubMed ID: 19063545

  • 41. On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics.
    Iftimie R, Thomas JW, Tuckerman ME.
    J Chem Phys; 2004 Feb 01; 120(5):2169-81. PubMed ID: 15268355
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  • 43. Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence.
    Shcherbin D, Thorvaldsen AJ, Ruud K, Coriani S, Rizzo A.
    Phys Chem Chem Phys; 2009 Feb 07; 11(5):816-25. PubMed ID: 19290328
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  • 44. An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis.
    Liang W, Zhao Y, Head-Gordon M.
    J Chem Phys; 2005 Nov 15; 123(19):194106. PubMed ID: 16321075
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  • 45. Analytical calculations of frequency-dependent hypermagnetizabilities and Cotton-Mouton constants using London atomic orbitals.
    Thorvaldsen AJ, Ruud K, Rizzo A, Coriani S.
    J Chem Phys; 2008 Oct 28; 129(16):164110. PubMed ID: 19045250
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  • 46. A density functional study of the electronic structure and spin Hamiltonian parameters of mononuclear thiomolybdenyl complexes.
    Drew SC, Young CG, Hanson GR.
    Inorg Chem; 2007 Apr 02; 46(7):2388-97. PubMed ID: 17305330
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  • 47. Density-functional theory with effective potential expressed as a direct mapping of the external potential: applications to atomization energies and ionization potentials.
    Glushkov VN, Fesenko SI.
    J Chem Phys; 2006 Dec 21; 125(23):234111. PubMed ID: 17190551
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  • 48. On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
    Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F.
    J Chem Phys; 2009 Apr 21; 130(15):154102. PubMed ID: 19388731
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  • 50. Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizability.
    Wang F, Yam CY, Chen G.
    J Chem Phys; 2007 Jun 28; 126(24):244102. PubMed ID: 17614532
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  • 52. Kohn-Sham perturbation theory: simple solution to variational instability of second order correlation energy functional.
    Jiang H, Engel E.
    J Chem Phys; 2006 Nov 14; 125(18):184108. PubMed ID: 17115739
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  • 53. A revised electronic Hessian for approximate time-dependent density functional theory.
    Ziegler T, Seth M, Krykunov M, Autschbach J.
    J Chem Phys; 2008 Nov 14; 129(18):184114. PubMed ID: 19045393
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  • 60. Improving the orbital-free density functional theory description of covalent materials.
    Zhou B, Ligneres VL, Carter EA.
    J Chem Phys; 2005 Jan 22; 122(4):44103. PubMed ID: 15740231
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