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Electronic Supporting Information & Supplementary Materials
Computational Data Archive in Support of the Ping-Pong Mechanism for Peptide Bond Formation/Hydrolys
Computational Data Archive in Support of the Ping-Pong Mechanism for Peptide Bond Formation/Hydrolys
Computational Data Archive in Support of the Ping-Pong Mechanism for Peptide Bond Formation/Hydrolys
Herriman T., Szilagyi* R.K.: Peptide Condensation and Hydrolysis Mechanism from a Proton-Transfer Network Perspective Organic and Biomolecular Chemistry, 2023, 21(29), 5953-5963
DOI: 10.1039/d3ob00410d
Molecular Maquettes of the Pyrite Surface Sites
Computational Data Archive in Support of the Ping-Pong Mechanism for Peptide Bond Formation/Hydrolys
Computational Data Archive in Support of the Ping-Pong Mechanism for Peptide Bond Formation/Hydrolys
Kour M., Taborosi A., Boyd E.S., Szilagyi* R.K.: Development of Molecular Cluster Models to Probe Pyrite Surface Reactivity Journal of Computational Chemistry, 2023, 44(32), 2468-2500
DOI: 10.1002/jcc.27213
Zeolite Templated Carbon Materials - DFTB Structural Database
Supporting Structural Data for Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex
Supporting Structural Data for Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex
Szilagyi* R.K., Stadie N.P., Irle S., Nishihara H.: Mechanical Properties of Zeolite-Templated Carbons from Approximate Density Functional Theory Calculations Carbon Reports, 2022, 1(4), 231-240 (Thematic Issue: Atomic Design of Carbon Materials)
DOI: 10.7209/carbon.010407
also reported in Carbon (meeting abstract), 2023, 203, 896
DOI: 10.1016/j.carbon.2022.11.066
Supporting Structural Data for Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex
Supporting Structural Data for Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex
Supporting Structural Data for Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex
Stephens D.N., Szilagyi R.K., Roehling P.N., Arulsamy N., Mock* M.T.: Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex Angewandte Chemie, International Edition, 2022, 62(1), e202213462
DOI: 10.1002/anie.202213462
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, 2021, 50, 11763-11774
DOI: 10.1039/D1DT01684A
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, 28(6), 1825-1838
DOI: 10.1107/S1600577521008389.
Supporting Information for Methane Adsorption on Maquettes of Zeolite Templated Carbon
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.
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
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
