Krishnamoorthy Arumugam

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Questions related from Krishnamoorthy Arumugam

How do redox-active ligands interfere with the metal-redox behaviour?

I understand that the presence of pi-conjugation in coordinating ligands traps the incoming electron and participates in redox event and interferes with the metal-redox. The question is, would the...

04 March 2021 3,562 4 View

Why 'vc-relax' option in QE does not optimize lattice parameters?

I tried to do optimization for my system with QE (ubuntu). The input file is below. &CONTROL title = 'OPT' , calculation = 'vc-relax' ,...

14 November 2019 2,092 2 View