Literature DB >> 15469268

Influence of electron correlation effects on the solvation of Cu2+.

Christian F Schwenk1, Bernd M Rode.   

Abstract

Hybrid QM/MM MD simulations including electron correlation effects at MP2 level were performed to obtain an accurate picture of the solvation structure and the Jahn-Teller effect of the Cu2+ ion.

Entities:  

Year:  2004        PMID： 15469268     DOI： 10.1021/ja046784o

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN： 0002-7863            Impact factor:   15.419


  3 in total

1.  Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.

Authors:  Haiyun Jin; Puja Goyal; Akshaya Kumar Das; Michael Gaus; Markus Meuwly; Qiang Cui
Journal:  J Phys Chem B       Date:  2015-12-17       Impact factor: 2.991

2.  Coordination numbers in hydrated Cu(II) ions.

Authors:  Alejandra Monjaraz-Rodríguez; Mariano Rodriguez-Bautista; Jorge Garza; Rafael A Zubillaga; Rubicelia Vargas
Journal:  J Mol Model       Date:  2018-07-02       Impact factor: 1.810

3.  The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin.

Authors:  Xianwei Wang; Chenhui Lu; Maoyou Yang
Journal:  Sci Rep       Date:  2020-05-22       Impact factor: 4.379
  3 in total

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