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Electronic Supporting Information & Supplementary Materials

CV, XANES, Raman, and DFT Data for Metal- and Ligand-Based Oxidation of Mackinawite Nanoparticles

Sulfur K-edge X-ray absorption near-edge spectral analysis of thiourea and its Zn, Co, Ni complexes

Sulfur K-edge X-ray absorption near-edge spectral analysis of thiourea and its Zn, Co, Ni complexes

Zenodo dataset 5056738

Sanden* A.S., Szilagyi* R.K., Yi Y., Kitadai N., Webb S.M., Yano T., Nakamura R., Hara H., McGlynn* S.E.: Electrochemically induced metal vs. ligand based redox changes in mackinawite: Identification of a Fe(III) and polysulfide containing intermediate Dalton Transaction, 2021, accepted for publication with minor revision

Sulfur K-edge X-ray absorption near-edge spectral analysis of thiourea and its Zn, Co, Ni complexes

Sulfur K-edge X-ray absorption near-edge spectral analysis of thiourea and its Zn, Co, Ni complexes

Sulfur K-edge X-ray absorption near-edge spectral analysis of thiourea and its Zn, Co, Ni complexes

Queen M.S., Jalilehvand F., Szilagyi* R.K.: Ground electronic state description of thiourea coordination in homoleptic Zn(II), Ni(II), and Co(II) complexes from sulfur K-edge X-ray absorption spectroscopy Journal of Synchrotron Radiation, 2021, manuscript t116962 submitted for review

Supporting Information for Methane Adsorption on Maquettes of Zeolite Templated Carbon

Computational Supporting Information for How Solvents Activate Anthralin and Oxygen for Reaction

Computational Supporting Information for How Solvents Activate Anthralin and Oxygen for Reaction

Rowsey R.; Taylor E.E.; Irle S.; Stadie N.P.; Szilagyi R.K.:

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

Journal of Physical Chemistry, Part A, 2021, accepted for publication DOI:10.1021/acs.jpca.0c11284 the original manuscript is also available at

ChemRxiv: 10.26434/chemrxiv.13541987.


Our work was highlighted in HPCWire!

Please read the full press research by XSEDE.

Follow up news story at  SDSC and  UCSD.

Computational Supporting Information for How Solvents Activate Anthralin and Oxygen for Reaction

Computational Supporting Information for How Solvents Activate Anthralin and Oxygen for Reaction

Computational Supporting Information for How Solvents Activate Anthralin and Oxygen for Reaction

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, 2020, 85(2), 1315–1321

DOI: 10.1021/acs.joc.9b03133

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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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Last update: December 22, 2022

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