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Journal Abstract Search

380 related items for PubMed ID: 22318858

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  • 6. Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.
    Li X, Iyengar SS.
    J Chem Phys; 2010 Nov 14; 133(18):184105. PubMed ID: 21073211
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  • 10. A new fragment-based approach for calculating electronic excitation energies of large systems.
    Ma Y, Liu Y, Ma H.
    J Chem Phys; 2012 Jan 14; 136(2):024113. PubMed ID: 22260570
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  • 11. S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.
    Chaudret R, Gresh N, Narth C, Lagardère L, Darden TA, Cisneros GA, Piquemal JP.
    J Phys Chem A; 2014 Sep 04; 118(35):7598-612. PubMed ID: 24878003
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  • 13. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A, Rivail JL, Assfeld X.
    Acc Chem Res; 2013 Feb 19; 46(2):596-603. PubMed ID: 23249409
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  • 14. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H, Lu Z, Parks JM, Burger SK, Yang W.
    J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486
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  • 16. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
    Ruckenstein E, Shulgin IL, Tilson JL.
    J Phys Chem A; 2005 Feb 10; 109(5):807-15. PubMed ID: 16838951
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  • 18. Ab initio investigation of the complexes between bromobenzene and several electron donors: some insights into the magnitude and nature of halogen bonding interactions.
    Lu YX, Zou JW, Wang YH, Jiang YJ, Yu QS.
    J Phys Chem A; 2007 Oct 25; 111(42):10781-8. PubMed ID: 17918810
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  • 20. Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method.
    Arora P, Slipchenko LV, Webb SP, DeFusco A, Gordon MS.
    J Phys Chem A; 2010 Jul 01; 114(25):6742-50. PubMed ID: 20527868
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