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

Stoll, Stefan; Schweiger, Arthur

doi:10.1016/j.jmr.2005.08.013

Cited by 5,183 publications

(4,880 citation statements)

References 51 publications

Supporting

110

Mentioning

4,723

Contrasting

Unclassified

Order By: Relevance

“…Quasi-optical CW measurements were performed on HiPER [51,52] using non-resonant induction-mode thin-layer sample holders ratio (SNR) of a spectrum is defined by peak-to-peak intensity vs. 2 x standard deviations of the background. Spectral simulations to obtain motional correlation times were performed using EasySpin software [56] and details of the fitting are given in the Supporting Information.…”

Section: Epr Measurementsmentioning

confidence: 99%

Toward increased concentration sensitivity for continuous wave EPR investigations of spin-labeled biological macromolecules at high fields

Song

Liu

Kaur

et al. 2016

Journal of Magnetic Resonance

View full text Add to dashboard Cite

High-field, high-frequency electron paramagnetic resonance (EPR) spectroscopy at W-(~95 GHz) and D-band (~140 GHz) is important for investigating the conformational dynamics of flexible biological macromolecules because this frequency range has increased spectral sensitivity to nitroxide motion over the 100 ps to 2 ns regime. However, low concentration sensitivity remains a roadblock for studying aqueous samples at high magnetic fields. Here, we examine the sensitivity of a non-resonant thin-layer cylindrical sample holder, coupled to a quasi-optical induction-mode W-band EPR spectrometer (HiPER), for continuous wave (CW) EPR analyses of: (i) the aqueous nitroxide standard, TEMPO; (ii) the unstructured to -helical transition of a model IDP protein; and (iii) the base-stacking transition in a kink-turn motif of a large 232 nt RNA. For sample volumes of ~50 L, concentration sensitivities of 2-20 µM were achieved, representing a ~10-fold enhancement compared to a cylindrical TE 011 resonator on a commercial Bruker W-band spectrometer. These results therefore highlight the sensitivity of the thin-layer sample holders employed in HiPER for spin-labeling studies of biological macromolecules at high fields, where applications can extend to other systems that are facilitated by the modest sample volumes and ease of sample loading and geometry.2

show abstract

Section: Epr Measurementsmentioning

confidence: 99%

Toward increased concentration sensitivity for continuous wave EPR investigations of spin-labeled biological macromolecules at high fields

Song

Liu

Kaur

et al. 2016

Journal of Magnetic Resonance

View full text Add to dashboard Cite

show abstract

“…60 The matrix representations of the extended Stevens operators were generated using the stev function from the EasySpin software package. 61 Density Functional Theory Calculations. To perform the DFT calculations on the metallic film we have constructed a simulation cell consisting of three atomic layers using 8 Â 8 repetitions of the Au or Ni unit cells.…”

Section: Synthesis Of Er(trensal)mentioning

confidence: 99%

Exchange Interaction of Strongly Anisotropic Tripodal Erbium Single-Ion Magnets with Metallic Surfaces

et al. 2014

View full text Add to dashboard Cite

We present a comprehensive study of Er(trensal) single-ion magnets deposited in ultrahigh vacuum onto metallic surfaces. X-ray photoelectron spectroscopy reveals that the molecular structure is preserved after sublimation, and that the molecules are physisorbed on Au(111) while they are chemisorbed on a Ni thin film on Cu(100) single-crystalline surfaces. X-ray magnetic circular dichroism (XMCD) measurements performed on Au(111) samples covered with molecular monolayers held at temperatures down to 4 K suggest that the easy axes of the strongly anisotropic molecules are randomly oriented. Furthermore XMCD indicates a weak antiferromagnetic exchange coupling between the single-ion magnets and the ferromagnetic Ni/Cu(100) substrate. For the latter case, spin-Hamiltonian fits to the XMCD M(H) suggest a significant structural distortion of the molecules. Scanning tunneling microscopy reveals that the molecules are mobile on Au(111) at room temperature, whereas they are more strongly attached on Ni/Cu(100). X-ray photoelectron spectroscopy results provide evidence for the chemical bonding between Er(trensal) molecules and the Ni substrate. Density functional theory calculations support these findings and, in addition, reveal the most stable adsorption configuration on Ni/Cu(100) as well as the Ni–Er exchange path. Our study suggests that the magnetic moment of Er(trensal) can be stabilized via suppression of quantum tunneling of magnetization by exchange coupling to the Ni surface atoms. Moreover, it opens up pathways toward optical addressing of surface-deposited single-ion magnets.

show abstract

“…Measurements were performed at room temperature and experimental parameters were adjusted to avoid signal saturation and line shape distortions. The g-and A-values were obtained from spectral simulations using the Easyspin software [17].…”

Section: Physical Measurementsmentioning

confidence: 99%

Synthesis, structural characterization and cytotoxic activity of ternary copper(II)–dipeptide–phenanthroline complexes. A step towards the development of new copper compounds for the treatment of cancer

Iglesias¹,

Álvarez²,

Torre³

et al. 2014

Journal of Inorganic Biochemistry

View full text Add to dashboard Cite

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

Cited by 5,183 publications

References 51 publications

Toward increased concentration sensitivity for continuous wave EPR investigations of spin-labeled biological macromolecules at high fields

Toward increased concentration sensitivity for continuous wave EPR investigations of spin-labeled biological macromolecules at high fields

Exchange Interaction of Strongly Anisotropic Tripodal Erbium Single-Ion Magnets with Metallic Surfaces

Synthesis, structural characterization and cytotoxic activity of ternary copper(II)–dipeptide–phenanthroline complexes. A step towards the development of new copper compounds for the treatment of cancer

Contact Info

Product

Resources

About