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574 related items for PubMed ID: 20232941

  • 1. Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: an algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data.
    Zhu X, Yarkony DR.
    J Chem Phys; 2010 Mar 14; 132(10):104101. PubMed ID: 20232941
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  • 4. Towards a highly efficient theoretical treatment of Jahn-Teller effects in molecular spectra: the 1 2A and 2 2A electronic states of the ethoxy radical.
    Young RA, Yarkony DR.
    J Chem Phys; 2006 Dec 21; 125(23):234301. PubMed ID: 17190552
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  • 5. On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: a distributed origins expansion approach.
    Zhu X, Yarkony DR.
    J Chem Phys; 2012 May 07; 136(17):174110. PubMed ID: 22583213
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  • 6. The photoelectron spectrum of the ethoxide anion: conical intersections, the spin-orbit interaction, and sequence bands.
    Dillon JJ, Yarkony DR.
    J Chem Phys; 2009 Oct 07; 131(13):134303. PubMed ID: 19814549
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  • 12. Ab initio adiabatic and quasidiabatic potential energy surfaces of lowest four electronic states of the H+ + O2 system.
    Xavier FG, Kumar S.
    J Chem Phys; 2010 Oct 28; 133(16):164304. PubMed ID: 21033785
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  • 17. Ab initio potential energy surfaces and nonadiabatic interactions in the H+ +NO collision system.
    Amaran S, Kumar S, Köppel H.
    J Chem Phys; 2008 Mar 28; 128(12):124305. PubMed ID: 18376917
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  • 18. Renner-Teller quantum dynamics of the N(2D) + H2-->NH + H reaction.
    Defazio P, Petrongolo C.
    J Chem Phys; 2006 Aug 14; 125(6):64308. PubMed ID: 16942287
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