Applications of Density Functional Theory to Iron-Containing Molecules of Bioinorganic Interest

Applications of Density Functional Theory to Iron-Containing Molecules of Bioinorganic Interest

The past decades have seen an explosive growth in the application of density functional theory (DFT) methods to molecular systems that are of interest in a variety of scientific fields. Owing to its balanced accuracy and efficiency, DFT plays particularly useful roles in the theoretical investigatio...

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Bibliographic Details
Main Authors: Hajime eHirao, Nandun eThellamurege, Xi eZhang
Format: Article
Language:English
Published: Frontiers Media S.A. 2014-04-01
Series:Frontiers in Chemistry
Subjects:
Catalysis
Density Functional Theory
reaction mechanisms
molecular interactions
QMMM
enzyme reactions
Online Access:http://journal.frontiersin.org/Journal/10.3389/fchem.2014.00014/full

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