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