Publications

The contribution of methyl groups to electron spin decoherence of nitroxides in glassy matrices.

J. Chem. Phys.. 161 (17) 174119 (2024).

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Bayesian Probabilistic Inference of Nonparametric Distance Distributions in DEER Spectroscopy.

J. Phys. Chem. A. 128 (41) 9071–9081 (2024).

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Oxygen Isotopologues Resolved from Water Oxidation Electrocatalysis by Electron Paramagnetic Resonance Spectroscopy.

J. Am. Chem. Soc.. 146 (22) 15019-15026 (2024).

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A Rotamer Library Approach to Modeling Side Chain Ensembles of the Bifunctional Spin Label RX.

Appl. Magn. Reson. 55 127-140 (2024).

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Long-distance tmFRET using bipyridyl- and phenanthroline-based ligands.

Biophys. J. 123 (14) 2063-2075 (2024).

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Modeling of Cu(II)-based protein spin labels using rotamer libraries.

Phys. Chem. Chem. Phys. 26 (8) 6806-6816 (2024).

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Measuring conformational equilibria in allosteric proteins with time-resolved tmFRET.

Biophys. J. 123 (14) 2050-2062 (2024).

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Design of stimulus-responsive two-state hinge proteins.

Science. 381 754-760 (2023).

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Ultrafast Bioorthogonal Spin-Labeling and Distance Measurements in Mammalian Cells Using Small, Genetically Encoded Tetrazine Amino Acids.

J. Am. Chem. Soc. 145 (27) 14608–14620 (2023).

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Magnetically Detected Protein Binding Using Spin-Labeled Slow Off-Rate Modified Aptamers.

ACS Sens. 8 (6) 2219-2227 (2023).

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Thermally Ultrarobust S = 1/2 Tetrazolinyl Radicals: Synthesis, Electronic Structure, Magnetism, and Nanoneedle Assemblies on Silicon Surface.

J. Am. Chem. Soc. 145 (24) 13335-13346 (2023).

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Computational tools for the simulation and analysis of spin-polarized EPR spectra.

J. Magn. Reson. 349 107410 (2023).

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chiLife: An open-source Python package for in silico spin labeling and integrative protein modeling.

PLoS Comput. Biol. 19 1-16 (2023).

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Comparative evaluation of spin-label modeling methods for protein structural studies.

Biophys. J. 121 (18) 3508-3519 (2022).

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The effect of spin polarization in DEER spectroscopy.

Magn. Reson. 3 101-110 (2022).

DOI

Mechanism of Electron Spin Decoherence in a Partially Deuterated Glassy Matrix.

J. Phys. Chem. Lett. 13 (24) 5474-5479 (2022).

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Compactness regularization in the analysis of dipolar EPR spectroscopy data.

J. Magn. Reson. 24 2504-2520 (2022).

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Dipolar pathways in dipolar EPR spectroscopy.

Phys. Chem. Chem. Phys. 24 (4) 2504-2520 (2022).

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Benchmark Test and Guidelines for DEER/PELDOR Experiments on Nitroxide-Labeled Biomolecules.

J. Am. Chem. Soc. 143 (43) 19875-17890 (2021).

DOI

The decay of the refocused Hahn echo in double electron–electron resonance (DEER) experiments.

Magn. Reson. 2 161-173 (2021).

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Spectroscopic Investigation of a Metal–Metal-Bonded Fe6 Single-Molecule Magnet with an Isolated S = 19/2 Giant-Spin Ground State.

Inorg. Chem. 60 (7) 4610-4622 (2021).

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Determining electron–nucleus distances and Fermi contact couplings from ENDOR spectra.

Phys. Chem. Chem. Phys. 23 (14) 8326-8335 (2021).

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DeerLab: a comprehensive software package for analyzing dipolar electron paramagnetic resonance spectroscopy data.

Magn. Reson. 1 209-224 (2021).

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Allosteric conformational change of a cyclic nucleotide-gated ion channel revealed by DEER spectroscopy..

Proc. Natl. Acad. Sci. USA. 117 (20) 10839-10847 (2020).

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Quantitative Structure-Based Prediction of Electron Spin Decoherence in Organic Radicals.

J. Phys. Chem. Lett. 152 (94103) (2020).

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Modeling of motional EPR spectra using hindered Brownian rotational diffusion and the stochastic Liouville equation.

J. Chem. Phys. 152 (94103) (2020).

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FBXL5 Regulates IRP2 Stability in Iron Homeostasis via an Oxygen-responsive [2Fe-2S] Cluster.

Mol. Cell. 78 (1) 31-41.e5 (2020).

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Exploiting chemistry and molecular systems for quantum information science.

Nat. Rev. Chem. 4 490-504 (2020).

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Bayesian Probabilistic Analysis of DEER Spectroscopy Data Using Parametric Distance Distribution Models.

J. Phys. Chem. A. 124 6193-6202 (2020).

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Vanadyl Porphyrin Speciation Based on Submegahertz Ligand Proton Hyperfine Couplings.

Energy Fuels. 33 4237-4243 (2019).

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Trajectory-Based Simulation of EPR Spectra: Models of Rotational Motion for Spin Labels on Proteins.

J. Phys. Chem. B. 123 10131-10141 (2019).

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How Metal Ion Lewis Acidity and Steric Properties Influence the Barrier to Dioxygen Binding, Peroxo O–O Bond Cleavage, and Reactivity.

J. Am. Chem. Soc. 141 15046-15057 (2019).

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Photochemical changes in absorption and fluorescence of DDM-containing epoxides.

Polymer. 142 11-22 (2018).

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Optimal Tikhonov Regularization for DEER Spectroscopy.

J. Magn. Reson. 288 58-68 (2018).

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Mechanochemical changes in absorption and fluorescence of DDM-containing epoxies.

Polymer. 142 132-143 (2018).

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Determination of Large Zero-Field Splitting in High-Spin Co(I) Clathrochelates.

Inorg. Chem. 57 15330-15340 (2018).

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Rates and equilibrium constants of the ligand-induced conformational transition of an HCN ion channel protein domain determined by DEER spectroscopy.

Phys. Chem. Chem. Phys. 19 15324-15334 (2017).

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Mechanism for the inhibition of the cAMP dependence of HCN ion channels by the auxiliary subunit TRIP8b.

J. Biol. Chem. 292 17794-17803 (2017).

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ENDOR with band-selective shaped inversion pulses.

J. Magn. Reson. 277 36-44 (2017).

PDF DOI PMID: 28222392

Structure and Energetics of Allosteric Regulation of HCN2 Ion Channels by Cyclic Nucleotides.

J. Biol. Chem. 291 371-381 (2016).

PDF DOI PMID: 26559974 PMCID: PMC4697172

EPR Study of UV-Irradiated Thymidine Microcrystals Supports Radical Intermediates in Spore Photoproduct Formation.

J. Phys. Chem. B. 120 10923–10931 (2016).

PDF DOI PMID: 27648491

Electronic Structure of a Cu(II)-Alkoxide Complex Modeling Intermediates in Copper-Catalyzed Alcohol Oxidations.

J. Am. Chem. Soc. 138 4132-4145 (2016).

PDF DOI PMID: 26907976

Coherent pump pulses in Double Electron Electron Resonance Spectroscopy.

Phys. Chem. Chem. Phys. 18 18470-18485 (2016).

PDF DOI PMID: 27339858

A Bayesian approach to quantifying uncertainty from experimental noise in DEER.

J. Magn. Reson. 270 87-97 (2016).

PDF DOI PMID: 27414762

Structural mechanism for the regulation of HCN ion channels by the accessory protein TRIP8b.

Structure. 23 734-744 (2015).

PDF DOI PMID: 25800552 PMCID: PMC4394039

Simulating Frequency-Domain Electron Paramagnetic Resonance: Bridging the Gap between Experiment and Magnetic Parameters for High-Spin Transition Metal Ion Complexes.

J. Phys. Chem. B. 119 (43) 13816-13824 (2015).

PDF DOI PMID: 26154490

General Magnetic Transition Dipole Moments for Electron Paramagnetic Resonance.

Phys. Rev. Lett. 114 (10801) (2015).

PDF DOI PMID: 25615456

A Conformational Change with Steric Interactions Affects the Inner Sphere Component of Concerted Proton-Electron Transfer in a Pyridyl-Appended Radical Cation System.

J. Org. Chem. 80 (17) 8705-8712 (2015).

PDF DOI PMID: 26270193

Oxygen-Promoted C-H Bond Activation at Palladium.

Angew. Chem. Intl. Ed. 53 (25) 6492-6495 (2014).

PDF DOI PMID: 24817523

Double electron-electron resonance reveals cAMP-induced conformational change in HCN channels.

Proc. Natl. Acad. Sci. USA. 111 9816-9821 (2014).

PDF DOI PMID: 24958877 PMCID: PMC4103371

Computational Modeling and Least-Squares Fitting of EPR Spectra.

Wiley-VCH, Weinheim. 69-138 (2014).

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Zero-field Splittings in metHb and metMb with aquo and fluoro ligands: a FD-FT THz-EPR Study.

Mol. Phys. 111 (18-19) 2696-2707 (2013).

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Simulation of Transition-Metal EPR Spectra.

Springer. 22 2319-2323 (2013).

DOI

Simulation of Spin-Label EPR Spectra.

Springer. 22 2316-2319 (2013).

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Mono-Trimethylene-Bridged bis-pphenylenediamine Radical Cations and Dications: Spin States, Conformations, and Dynamics.

J. Phys. Chem. A. 117 (7) 1439-1448 (2013).

PDF DOI PMID: 23339358

Formation of MgO-Supported Manganese Carbonyl Complexes by Chemisorption of Mn(CO)5CH3.

Langmuir. 29 (21) 6279-6286 (2013).

PDF DOI PMID: 23679854

A Radical Transfer Pathway in Spore Photoproduct Lyase.

Biochemistry. 52 (18) 3041-3050 (2013).

PDF DOI PMID: 23607538 PMCID: PMC3666868

Double electron-electron resonance shows cytochrome P450cam undergoes a conformational change in solution upon binding substrate.

Proc. Natl. Acad. Sci. USA. 109 12888-12893 (2012).

PDF DOI PMID: 22826259 PMCID: PMC3420169

Reduction of the [2Fe-2S] Cluster Accompanies Formation of the Intermediate 9-Mercaptodethiobiotin in Escherichia coli Biotin Synthase.

Biochemistry. 50 7953-7963 (2011).

PDF DOI PMID: 21859080 PMCID: PMC3418055

Hydrogen bonding of tryptophan radicals revealed by EPR at 700 GHz.

J. Am. Chem. Soc. 133 18098-18101 (2011).

PDF DOI PMID: 22007694 PMCID: PMC3251908

High-field EPR of bioorganic radicals.

Electron Paramagnetic Resonance. 22 107-154 (2011).

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A Redox Series of Aluminum Complexes: Characterization of Four Oxidation States Including a Ligand Biradical State Stabilized via Exchange Coupling.

J. Am. Chem. Soc. 133 8662-8672 (2011).

PDF DOI PMID: 21568319

The Binding of Histidine in the (Cys)3(His)1-coordinated [2Fe-2S] Cluster in Human mitoNEET.

J. Am. Chem. Soc. 132 2037-2049 (2010).

PDF DOI PMID: 20099820 PMCID: PMC2820139

Structural Basis for Hydration Dynamics in Radical Stabilization of Bilin Reductase Mutants.

Biochemistry. 49 6206-6218 (2010).

PDF DOI PMID: 20557110 PMCID: PMC2914091

Nitric Oxide Synthase Stabilizes the Tetrahydrobiopterin Cofactor Radical by Controlling its Protonation State.

J. Am. Chem. Soc. 132 11812-11823 (2010).

PDF DOI PMID: 20669954

Interaction of PqqE and PqqD in the Pyrroloquinoline Quinone (PQQ) Biosynthetic Pathway links PqqD to the Radical SAM SuperFamily.

Chem. Comm. 46 7031-7033 (2010).

PDF DOI PMID: 20737074

Formation of a Manganese Tricarbonyl on the MgO Surface from Mn2(CO)10: Characterization by Infrared, Electron Paramagnetic Resonance, and X-ray Absorption Spectroscopies.

J. Phys. Chem. C. 114 17212-17221 (2010).

DOI

Atomic Hydrogen as High-Precision Field Standard for High-Field EPR.

J. Magn. Reson. 207 158-163 (2010).

DOI PMID: 20813570 PMCID: PMC2956851

Structure of the biliverdin radical intermediate in phycocyanobilin:ferredoxin oxidoreductase identified by high-field EPR and DFT.

J. Am. Chem. Soc. 131 1986-1995 (2009).

PDF DOI PMID: 19159240 PMCID: PMC2753389

Pyrroloquinoline Quinone Biogenesis: Demonstration That PqqE from Klebsiella pneumoniae Is a Radical S-Adenosyl-L-methionine Enzyme.

Biochemistry. 48 10151-10161 (2009).

PDF DOI PMID: 19746930 PMCID: PMC2814799

NO formation by a catalytically self-sufficient bacterial nitric oxide synthase from Sorangium cellulosum.

Proc. Natl. Acad. Sci. USA. 106 16221-16226 (2009).

PDF DOI PMID: 19805284 PMCID: PMC2752531

General and efficient simulation of pulse EPR spectra.

Phys. Chem. Chem. Phys. 11 6614-6625 (2009).

PDF DOI PMID: 19639136

Phase cycling in ESEEM.

Appl. Magn. Reson. 35 15-32 (2008).

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Nuclear relaxation effects in Davies ENDOR variants.

J. Magn. Reson. 191 315-321 (2008).

PDF DOI PMID: 18258463

5- and 6-pulse electron spin echo envelope modulation (ESEEM) of multi-nuclear spin systems.

J. Magn. Reson. 190 233-247 (2008).

PDF DOI PMID: 18035567

Raman intensity mapping of single-walled carbon nanotubes.

Phys. Rev. B. 75 (17157) (2007).

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Ligand protons in a frozen solution of copper histidine relax via a T1e-driven three-spin mechanism.

J. Chem. Phys. 127 (164511) (2007).

DOI PMID: 17979364

Isotopomers and Isotopologues: The History behind the Confusion.

Chem. Educator. 12 240-242 (2007).

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EasySpin: Simulating cw ESR Spectra..

Biol. Mag. Reson. 27 299-321 (2007).

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Pulse EPR Methods for Studying Chemical and Biological Samples Containing Transition Metals.

Helvetica Chimica Acta. 89 (10) 2495-2521 (2006).

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Obituary: Arthur Schweiger (1946-2006).

Angew. Chemie Int. Ed. 45 1500-1500 (2006).

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Matrix effects on copper(II)phthalocyanine complexes. A combined continuous wave and pulse EPR and DFT study.

Phys. Chem. Chem. Phys. 8 1942-1953 (2006).

PDF DOI PMID: 16633682

EasySpin, a comprehensive software package for spectral simulation and analysis in EPR.

J. Magn. Reson. 178 (1) 42-55 (2006).

PDF DOI PMID: 16188474

Spectrometer Manager: A Versatile Control Software for Pulse EPR Spectrometers.

Concepts Magn. Reson. 26 (1) 36-45 (2005).

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Peak suppression in ESEEM spectra of multinuclear spin systems.

J. Magn. Reson. 177 (1) 95-103 (2005).

PDF DOI PMID: 16112885

Rapid construction of solid-state magnetic resonance powder spectra from frequencies and amplitudes as applied to ESEEM.

J. Magn. Reson. 163 (2) 248-256 (2003).

PDF DOI PMID: 12914840

EasySpin: a software package for the computation of EPR and ENDOR spectra.

EPR Newsletter. 13 (1-2) 24-26 (2003).

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An adaptive method for computing resonance fields for continuous-wave EPR spectra.

Chem. Phys. Lett. 380 (3-4) 464-470 (2003).

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Electron Paramagnetic Resonance Spectroscopy.

Chimia. 55 (10) 763-766 (2001).

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Continuous wave and pulse EPR as a tool for the characterization of monocyclopentadienyl Ti(III) catalysts.

J. Organometal. Chem. 634 (2) 185-192 (2001).

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Nutation-frequency correlated EPR spectroscopy: The PEANUT experiment.

J. Magn. Reson. 130 (1) 86-96 (1998).

PDF DOI PMID: 9469902