Literature DB >> 17020268

Characterizing potential surface topographies through the distribution of saddles and minima.

Graham Cox1, R Stephen Berry, Roy L Johnston.   

Abstract

Three related clusters of thirteen particles bound by pairwise Morse potentials with different ranges are the vehicles for relating the dynamics and kinetics of these clusters to the topographies of their energy landscapes. The analyses are based on the distributions of minima and saddles, on the asymmetries of the barriers and the kinetics of passage among the energy bands that the distributions of minima display. While all three of the examples are essentially structure-seekers, the extent of this character is clearly related to the range of the potential.

Year:  2006        PMID: 17020268     DOI: 10.1021/jp0630572

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  1 in total

1.  Visualizing energy landscapes with metric disconnectivity graphs.

Authors:  Lewis C Smeeton; Mark T Oakley; Roy L Johnston
Journal:  J Comput Chem       Date:  2014-05-28       Impact factor: 3.376

  1 in total

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