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
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.
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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
