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Journal Abstract Search

148 related items for PubMed ID: 15139226

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  • 3. Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations.
    Starcke JH, Wormit M, Dreuw A.
    J Chem Phys; 2009 Oct 14; 131(14):144311. PubMed ID: 19831445
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  • 8. Electronic spectra of linear isoelectronic clusters C2n+1S and C2n+1Cl+ (n = 0-4): an ab initio study.
    Zhang J, Wu W, Wang L, Chen X, Cao Z.
    J Phys Chem A; 2006 Aug 31; 110(34):10324-9. PubMed ID: 16928125
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  • 10. Valence bond perturbation theory. A valence bond method that incorporates perturbation theory.
    Chen Z, Song J, Shaik S, Hiberty PC, Wu W.
    J Phys Chem A; 2009 Oct 29; 113(43):11560-9. PubMed ID: 19569658
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  • 11. CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene.
    Murakami A, Kobayashi T, Goldberg A, Nakamura S.
    J Chem Phys; 2004 Jan 15; 120(3):1245-52. PubMed ID: 15268250
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  • 12. A practical valence bond method: a configuration interaction method approach with perturbation theoretic facility.
    Song L, Wu W, Zhang Q, Shaik S.
    J Comput Chem; 2004 Mar 15; 25(4):472-8. PubMed ID: 14735567
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  • 13. 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. Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra.
    Saha B, Ehara M, Nakatsuji H.
    J Chem Phys; 2006 Jul 07; 125(1):014316. PubMed ID: 16863307
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  • 15. Coupled cluster methods including triple excitations for excited states of radicals.
    Smith CE, King RA, Crawford TD.
    J Chem Phys; 2005 Feb 01; 122(5):54110. PubMed ID: 15740313
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  • 16. A valence bond study of the dioxygen molecule.
    Su P, Song L, Wu W, Hiberty PC, Shaik S.
    J Comput Chem; 2007 Jan 15; 28(1):185-97. PubMed ID: 17061244
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  • 17. A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene.
    Boggio-Pasqua M, Bearpark MJ, Klene M, Robb MA.
    J Chem Phys; 2004 May 01; 120(17):7849-60. PubMed ID: 15267700
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  • 18. Excitation energies from spin-restricted ensemble-referenced Kohn-Sham method: a state-average approach.
    Kazaryan A, Heuver J, Filatov M.
    J Phys Chem A; 2008 Dec 18; 112(50):12980-8. PubMed ID: 18616234
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  • 19. Characterization of the methoxy carbonyl radical formed via photolysis of methyl chloroformate at 193.3 nm.
    Bell MJ, Lau KC, Krisch MJ, Bennett DI, Butler LJ, Weinhold F.
    J Phys Chem A; 2007 Mar 15; 111(10):1762-70. PubMed ID: 17309241
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  • 20. A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes.
    Shaik S, Kumar D, de Visser SP.
    J Am Chem Soc; 2008 Aug 06; 130(31):10128-40. PubMed ID: 18616242
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