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275 related items for PubMed ID: 15511168

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  • 4. An Anderson impurity model for efficient sampling of adiabatic potential energy surfaces of transition metal complexes.
    LaBute MX, Endres RG, Cox DL.
    J Chem Phys; 2004 Nov 01; 121(17):8221-30. PubMed ID: 15511141
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  • 5. Spectroscopic consequences of a mixed valence excited state: quantitative treatment of a dihydrazine diradical dication.
    Lockard JV, Zink JI, Konradsson AE, Weaver MN, Nelsen SF.
    J Am Chem Soc; 2003 Nov 05; 125(44):13471-80. PubMed ID: 14583043
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  • 7. Model Hamiltonian for the interaction of NO with the Au(111) surface.
    Roy S, Shenvi NA, Tully JC.
    J Chem Phys; 2009 May 07; 130(17):174716. PubMed ID: 19425807
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  • 9. 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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  • 10. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):636-49. PubMed ID: 18183959
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  • 14. Interpreting ultrafast molecular fragmentation dynamics with ab initio electronic structure calculations.
    Trallero C, Pearson BJ, Weinacht T, Gilliard K, Matsika S.
    J Chem Phys; 2008 Mar 28; 128(12):124107. PubMed ID: 18376908
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  • 17. Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.
    Castro-Palacios JC, Rubayo-Soneira J, Ishii K, Yamashita K.
    J Chem Phys; 2007 Apr 07; 126(13):134315. PubMed ID: 17430040
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  • 19. The characterization of the high-frequency vibronic contributions to the 77 K emission spectra of ruthenium-am(m)ine-bipyridyl complexes, their attenuation with decreasing energy gaps, and the implications of strong electronic coupling for inverted-region electron transfer.
    Xie P, Chen YJ, Uddin MJ, Endicott JF.
    J Phys Chem A; 2005 Jun 02; 109(21):4671-89. PubMed ID: 16833808
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  • 20. First ultraviolet absorption band of methane: an ab initio study.
    van Harrevelt R.
    J Chem Phys; 2007 May 28; 126(20):204313. PubMed ID: 17552768
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