A5045452138- Electron Spin Resonance Studies
- Lanthanide and Transition Metal Complexes
- Magnetism in coordination complexes
- nanoparticles nucleation surface interactions
- Crystallization and Solubility Studies
- Advanced NMR Techniques and Applications
- Surface and Thin Film Phenomena
- Electrochemical Analysis and Applications
- Theoretical and Computational Physics
- Solidification and crystal growth phenomena
- Corporate Governance and Management
- Complex Systems and Time Series Analysis
- Advanced Thermodynamics and Statistical Mechanics
- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Lower Extremity Biomechanics and Pathologies
- Knee injuries and reconstruction techniques
- Statistical Mechanics and Entropy
- Ecosystem dynamics and resilience
- Osteoarthritis Treatment and Mechanisms
- Chemical and Physical Properties of Materials
- Calcium Carbonate Crystallization and Inhibition
- Elasticity and Material Modeling
- Solid-state spectroscopy and crystallography
- European history and politics
ETH Zurich
2016-2025
University of Oxford
2015
Zumtobel Group (Austria)
2011
University of Tübingen
1979-1982
Leibniz Institute for Neurobiology
1970
This is a methodological guide to the use of deep neural networks in processing pulsed dipolar spectroscopy (PDS) data encountered structural biology, organic photovoltaics, photosynthesis research, and other domains featuring long-lived radical pairs paramagnetic metal ions. PDS uses distance dependence magnetic interactions; measuring single well-defined straightforward, but extracting distributions hard mathematically ill-posed problem requiring careful regularisation background fitting....
Abstract Yb⋅DTMA forms a ternary complex with fluoride in aqueous solution by displacement of bound solvent molecule from the lanthanide ion. [Yb⋅DTMA⋅F] 2+ and [Yb⋅DTMA⋅OH 2 ] 3+ are slow exchange on relevant NMR timescale (<2000 s −1 ), profound differences observed their respective EPR spectra these species. The can be explained drastic modification ligand field states due to binding. This changes magnetic anisotropy Yb III ground state easy‐axis easy‐plane type, this change is easily...
Abstract Paramagnetic metal ions deliver structural information both in EPR and solid‐state NMR experiments, offering a profitable synergetic approach to study bio‐macromolecules. We demonstrate the spectral consequences of Mg 2+ / Mn substitution resulting contents for two different ATP:Mg ‐fueled protein engines, DnaB helicase from Helicobacter pylori active bacterial replisome, ABC transporter BmrA, efflux pump. show that, while spectra report on binding provide geometry centers proteins,...
The magnetic properties of paramagnetic species with spin S > 1/2 are parameterized by the familiar g tensor as well "zero-field splitting" (ZFS) terms that break degeneracy between states even in absence a field. In this work, we determine mean values and distributions ZFS parameters D E for six Gd(iii) complexes (S = 7/2) critically discuss accuracy such determination. EPR spectra were recorded glassy frozen solutions at 10 K or below Q-band (∼34 GHz), W-band (∼94 GHz) G-band (240...
Spin labels based on GdIII complexes are important tools for the elucidation of structure, dynamics and interaction biomolecules by electron paramagnetic resonance (EPR) spectroscopy. Their EPR spectroscopic properties line width relaxation times influence their performance in a particular application. To be able to apply complex well-suited specific application, set with different ready-made spin labeling will highly useful. We prepared three DO3APic, NO3Pic, PyMTA as basic ligand units....
The four Mn(ii) complexes Mn-DOTA, Mn-TAHA, Mn-PyMTA, and Mn-NO3Py were characterized by electron paramagnetic resonance (EPR), electron-nuclear double (ENDOR), relaxation measurements, to predict their relative performance in the EPR pulse dipolar spectroscopy (PDS) experiments. High spin density localization on metal ions was proven ENDOR 1H, D, 14N, 55Mn nuclei. transverse of appears be slow enough for PDS-based spin-spin distance determination. Rather advantageous ratios T1/Tm measured...
Extraction of distance distributions between high-spin paramagnetic centers from relaxation induced dipolar modulation enhancement (RIDME) data is affected by the presence overtones frequencies.
Theoretical and experimental studies of the RIDME background reveal electron nuclear spectral diffusion contributions.
Distance determination by Electron Paramagnetic Resonance (EPR) based on measurements of the dipolar coupling are technically challenging for electron spin systems with broad spectra due to comparatively narrow microwave pulse excitation bandwidths. With Na4[{CuII(PyMTA)}-(stiff spacer)-{CuII(PyMTA)}] as a model compound, we compared DEER and RIDME investigated use frequency-swept pulses. We found very large improvements in sensitivity when substituting monochromatic pump one experiments...
Gadolinium(III) complexes have recently been demonstrated to potential as polarizing agents for high-field dynamic nuclear polarization (DNP) NMR spectroscopy. By tailoring the ligand design reduce zero-field splitting (ZFS), we demonstrate a quadratic improvement in DNP through investigation of stable, water-soluble, narrow-line Gd(III) complex, [Gd(tpatcn)], doubling magic-angle-spinning enhancement previous state-of-the-art [Gd(dota)(H2O)]− at 9.4 T and 100 K.
Abstract Es wird der Zusammenhang durch Abdampfen im Hochvakuum erhaltenen Strukturen (Abdampfgruben) auf Oberfläche eines NaCl‐Kristalls mit den in diesem Kristall enthaltenen Versetzungen diskutiert. Die Existenz bereits früher für das Zustandekommen von Abdampfspiralen angenommenen einem Burgersvektor d 0 /2 〈110〉, eine Komponente senkrecht zur hat, bzw. senkrechten 〈100〉 und Versetzungsreaktion ⇌ 〈110〉 + 2 〈1 1 0〉 bestätigt ( Netzebenenabstand). Durch wiederholte Lochkeimbildung an...
Abstract Yb⋅DTMA forms a ternary complex with fluoride in aqueous solution by displacement of bound solvent molecule from the lanthanide ion. [Yb⋅DTMA⋅F] 2+ and [Yb⋅DTMA⋅OH 2 ] 3+ are slow exchange on relevant NMR timescale (<2000 s −1 ), profound differences observed their respective EPR spectra these species. The can be explained drastic modification ligand field states due to binding. This changes magnetic anisotropy Yb III ground state easy‐axis easy‐plane type, this change is easily...
Determining distributed exchange couplings is important for understanding the properties of synthetic magnetic molecules. Such distributions can be determined from pulsed dipolar spectroscopy (PDS) data, but this challenging due to similar influence both and on such data. In work we introduce two models that aim identify these contributions spin-spin frequency-domain PDS data shape-persistent molecules having either Cu(ii) ions, or a ion nitroxide radical as paramagnetic moieties. The first...
Paramagnetische Metallionen liefern strukturelle Informationen, sowohl in EPR- als auch Festkörper-NMR-Experimenten, und ermöglichen einen vielversprechenden synergetischen Ansatz zum Studium von Biomakromolekülen. Wir demonstrieren die spektralen Konsequenzen einer Mg2+/Mn2+-Substitution den daraus resultierenden Informationsgehalt für zwei verschiedene ATP:Mg2+-angetriebene Proteinmaschinen, im bakteriellen Replisom aktiven DnaB-Helikase Helicobacter pylori dem ABC-Transporter BmrA,...
Abstract Es wurden die Geschwindigkeiten der beim Abdampfen eines NaCl‐Kristalls stattfindenden Bewegung Oberflächenstufen und zugehörigen Aktivierungsenergien bestimmt. Letztere lassen sich mit Hilfe Kossel‐Stranskischen Betrachtungsweise als Energien bestimmten molekularkinetischen Einzelschritts deuten.
The substitution of Mg2+ by Mn2+ in the bacterial DnaB helicase from Helicobacter pylori, an ATP:Mg2+-fuelled protein engine, allows electron paramagnetic resonance (EPR) spectroscopy to be performed on this system. EPR experiments make it possible monitor nucleotide binding and estimate fraction bound through relaxation measurements. Furthermore, measuring spin–spin distances we probe geometry within such multimeric assemblies using ultra-wideband double electron-electron (DEER) induced...