Electronic Supporting Information & Electronic Supplementary

Computational Supporting Information for How Solvents Activate Anthralin and O2 for Direct Reaction

Computational Supporting Information for How Solvents Activate Anthralin and O2 for Direct Reaction

Computational Supporting Information for How Solvents Activate Anthralin and O2 for Direct Reaction

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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

Computational Supporting Information for How Solvents Activate Anthralin and O2 for Direct Reaction

Computational Supporting Information for How Solvents Activate Anthralin and O2 for Direct Reaction

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

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

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

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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

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

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

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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

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

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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

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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

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

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

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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 

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

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

 

Curriculum Vitae and List of Publications

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Robert K. Szilagyi's CV

obtain the latest (2020-01-11) version

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Robert K. Szilagyi's list of publications

 obtain the latest (2020-01-11) version