Applications of density functional theory to iron-containing molecules of bioinorganic interest

• Main Authors: Hirao, Hajime, Thellamurege, Nandun, Zhang, Xi
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2017
• Subjects: QMMM; Density functional theory
• Online Access: https://hdl.handle.net/10356/84834; http://hdl.handle.net/10220/41977
• Institution: Nanyang Technological University

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...