Lucas Fagundes Esteves

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Questions related from Lucas Fagundes Esteves

Has anybody had problems with IRC calculations within a PCM model?

Dear Coleagues, I am investigating the hydrolysis process of phosphate esters using PCM model to simulate the surroundings of the reactive system. The process is completely described in gas phase,...

15 January 2015 539 10 View

Search for transition states in a dicopper complex.

I'm looking for a transition state involving the nucleophilic attack of a water molecule into a copper center. The metallic center consists of two pentacoordinated copper(II) atoms (as shown in...

08 April 2013 6,308 6 View