Electronic Supporting Information

Computational Supporting Information for Direct Reaction of Anthralin with Molecular Oxygen as a Fu


Ellis E.S.; MacHale L.T.; Szilagyi R.K.; DuBois J.L.:

How Chemical Environment Activates Anthralin and Molecular Oxygen for Direct Reaction
Journal of Organic Chemistry, 2019, jo-2019-03133v  (in review)

Analytical Protocols for Quantitative Evaluation of [4Fe-4S]-maquette Spectra

analytical methods to quantitate spectral information

Galambas A.; Miller J.; Jones M.; McDaniel E.; Lukes M.; Watts H.; Copié V.; Broderick J.B.; Szilagyi R.K.; Shepard E.M.:

 Radical S-adenosylmethionine maquette chemistry: Cx3Cx2C Peptide coordinated redox active [4Fe-4S] clusters 

Journal of Biological Inorganic Chemistry, 2019, 24(6), 793–807 

DOI: 10.1007/s00775-019-01708-8

Structure and Stability of [4Fe-4S]-Maquettes with Non-coded Amino Acids


Szilagyi, R.K.; Hanscam, R.; Shepard, E.M.; McGlynn, S.E.:

Natural Selection Based on Coordination Chemistry: Computational Assessment of
[4Fe-4S]-Maquettes with Non-coded Amino Acids 

Interface Focus, 2019, 9(6), 20190071

DOI: 10.1098/rsfs.2019.0071

PBE+50HFX Hybrid Functional for Studying Ru(II)-Cl/H-Phosphane Complexes


Poovathingal S.J., Minton T.K., Szilagyi R.K.:
Systematic evaluation of density functionals for electronic and geometric Structures: Chemical speciation of mononuclear Ru-Cl-H-PR3 complexes
Journal of Physical Chemistry, Part A. 2019, 123(1), 343-358

DOI: 10.1021/acs.jpca.8b03216

Secondary Structure Analysis Toolkit for Evaluating Iron-Sulfur Cluster Nest Formation


Hanscam R., Shepard E.M., Copié V., Broderick J.B., Szilagyi R.K.: 

Secondary structure analysis of peptides with relevance to iron-sulfur cluster nesting 

Journal of Computational Chemistry, 2019, 40(2), 515-526 

DOI: 10.1002/jcc.25741

Molecular Models and Wave Functions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Enzyme


Scott A.G., Szilagyi R.K., Mulder D.W., Ratzloff M.W., Byer A.S., King P.W., Broderick W.E., Shepard E.M., Broderick J.B.:

Compositional and structural insights into the nature of the H-Cluster precursor on HydF

Dalton Transactions, 2018, 47, 9521-9535

DOI: 10.1039/C8DT01654B 

Computational Models for Nano-kaolinite (Generations 1-3) and Comprehensive FTIR Spectra


Táborosi A., Szilagyi R.K., Zsirka B., Fónagy O., Horváth E., Kristóf J.:

Molecular Treatment of Nano-Kaolinite Generations

Inorganic Chemistry, 2018, 57(12), 7151-7167 

DOI: 10.1021/acs.inorgchem.8b00877 


Curriculum Vitae and List of Publications


Robert K. Szilagyi's CV

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Robert K. Szilagyi's list of publications

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