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Journal Abstract Search

351 related items for PubMed ID: 18766231

  • 1. Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory.
    Gomes AS, Jacob CR, Visscher L.
    Phys Chem Chem Phys; 2008 Sep 21; 10(35):5353-62. PubMed ID: 18766231
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  • 6. Embedded correlated wavefunction schemes: theory and applications.
    Libisch F, Huang C, Carter EA.
    Acc Chem Res; 2014 Sep 16; 47(9):2768-75. PubMed ID: 24873211
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  • 9. Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: a comparison between wave-function theory and density functional theory.
    Réal F, Vallet V, Marian C, Wahlgren U.
    J Chem Phys; 2007 Dec 07; 127(21):214302. PubMed ID: 18067352
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  • 10. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach.
    Sun YY, Kim YH, Lee K, Zhang SB.
    J Chem Phys; 2008 Oct 21; 129(15):154102. PubMed ID: 19045171
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  • 11. Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter.
    Huang P, Carter EA.
    J Chem Phys; 2006 Aug 28; 125(8):084102. PubMed ID: 16964996
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  • 12. A flexible implementation of frozen-density embedding for use in multilevel simulations.
    Jacob CR, Neugebauer J, Visscher L.
    J Comput Chem; 2008 Apr 30; 29(6):1011-8. PubMed ID: 17987602
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  • 13. Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.
    Zwijnenburg MA, Sousa C, Sokol AA, Bromley ST.
    J Chem Phys; 2008 Jul 07; 129(1):014706. PubMed ID: 18624495
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  • 18. 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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  • 20. State-Specific Embedding Potentials for Excitation-Energy Calculations.
    Daday C, König C, Valsson O, Neugebauer J, Filippi C.
    J Chem Theory Comput; 2013 May 14; 9(5):2355-67. PubMed ID: 26583726
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