On the accuracy of density functional theory for iron - sulfur clusters. - Robert K. Szilagyi; Mark A. Winslow (J. Comput. Chem., 2006)

In silico evaluation of proposed biosynthetic pathways for the unique dithiolate ligand of the H-cluster of [FeFe]-hydrogenase. - Alexios Grigoropoulos; Robert K. Szilagyi (J. Comput. Chem., 2011)

Iron-sulfur bond covalency from electronic structure calculations for classical iron-sulfur clusters. - Travis V. Harris; Robert K. Szilagyi (J. Comput. Chem., 2014)

Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres. - Travis V. Harris; Robert K. Szilagyi (J. Comput. Chem., 2016)

Secondary structure analysis of peptides with relevance to iron-sulfur cluster nesting. - Rebecca Hanscam; Eric M. Shepard; Joan B. Broderick; Valérie Copié; Robert K. Szilagyi (J. Comput. Chem., 2019)

Development of molecular cluster models to probe pyrite surface reactivity. - Manjinder Kour; Attila Táborosi; Eric S. Boyd; Robert K. Szilagyi (J. Comput. Chem., 2023)