A Systematic DFT Approach for Studying Mechanisms of Redox Active Enzymes
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DOI: 10.3389/fchem.2018.00644
Abstract: When DFT has been applied to study mechanisms of redox processes a common procedure has been to study the results for many different functionals. For redox reactions involving the first row transition metals, this approach… read more here.
Keywords: dft; systematic dft; dft approach; different functionals ... See more keywords