Literature DB >> 17302484

Energy landscapes for water clusters in a uniform electric field.

Tim James1, David J Wales, Javier Hernández Rojas.   

Abstract

The behavior of small water clusters, (H2O)n, n=2-5 and n=8, in a uniform electric field is investigated for three related rigid-body models. Changes in the properties of the low-lying potential energy minima and the rearrangement pathways between them are examined. Results for certain structural transitions are compared with recent ab initio calculations. The models are found to give qualitatively similar trends, and there is some evidence that as the applied field strength is increased the quantitative differences between the models are also reduced.

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Year:  2007        PMID: 17302484     DOI: 10.1063/1.2429659

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

1.  Folding of gas-phase polyalanines in a static electric field: alignment, deformations, and polarization effects.

Authors:  F Calvo; P Dugourd
Journal:  Biophys J       Date:  2008-01-25       Impact factor: 4.033

2.  Structure of the floating water bridge and water in an electric field.

Authors:  Lawrie B Skinner; Chris J Benmore; Badri Shyam; J K R Weber; John B Parise
Journal:  Proc Natl Acad Sci U S A       Date:  2012-09-24       Impact factor: 11.205

3.  Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations.

Authors:  Kshatresh Dutta Dubey; Thijs Stuyver; Surajit Kalita; Sason Shaik
Journal:  J Am Chem Soc       Date:  2020-05-19       Impact factor: 15.419

  3 in total

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