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Journal Abstract Search

281 related items for PubMed ID: 17718603

  • 21. Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: where it is shown how finite oligomer chains tend to the infinite periodic polymer.
    Lacivita V, Rèrat M, Orlando R, Ferrero M, Dovesi R.
    J Chem Phys; 2012 Mar 21; 136(11):114101. PubMed ID: 22443743
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  • 28. Linear M[triple bond]E-Me versus bent M-E-Me: bonding analysis in heavier metal-ylidyne complexes [(Cp)(CO)2M[triple bond]EMe] and metallo-ylidenes [(Cp)(CO)3M-EMe] (M = Cr, Mo, W; E = Si, Ge, Sn, Pb).
    Pandey KK, Lledós A.
    Inorg Chem; 2009 Apr 06; 48(7):2748-59. PubMed ID: 19256519
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  • 29. 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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  • 32. Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities.
    Andrade X, Botti S, Marques MA, Rubio A.
    J Chem Phys; 2007 May 14; 126(18):184106. PubMed ID: 17508791
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  • 33. Dynamic evolution of Kohn-Sham electron density in the real-time domain with finite basis expansion.
    Hu A, Woo TK.
    Chemphyschem; 2005 Apr 14; 6(4):655-62. PubMed ID: 15881581
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  • 37. Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.
    Cui G, Fang W, Yang W.
    Phys Chem Chem Phys; 2010 Jan 14; 12(2):416-21. PubMed ID: 20023819
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  • 38. Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets.
    Gusso M.
    J Chem Phys; 2008 Jan 28; 128(4):044102. PubMed ID: 18247925
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  • 39. On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional.
    Limacher PA, Mikkelsen KV, Lüthi HP.
    J Chem Phys; 2009 May 21; 130(19):194114. PubMed ID: 19466828
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  • 40. Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilities.
    Pernal K, Baerends EJ.
    J Chem Phys; 2006 Jan 07; 124(1):14102. PubMed ID: 16409019
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