Nuclear magnetic resonance ≈ Nuclear magnetic resonance
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Materials Science Forum Open
Disks of as-extruded Mg-4Nd alloy were processed by high-pressure torsion (HPT) through ¼ to 5 turns at room temperature. The first 1/4 turn of HPT induces large numbers of twins and some dislocation tangles in the center region of the dis…
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X-ray photoelectron spectroscopy: Towards reliable binding energy referencing Open
With more than 9000 papers published annually, X-ray photoelectron spectroscopy (XPS) is an indispensable technique in modem surface and materials science for the determination of chemical bonding. The accuracy of chemical-state determinat…
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<i>ISOLDE</i>: a physically realistic environment for model building into low-resolution electron-density maps Open
This paper introduces ISOLDE , a new software package designed to provide an intuitive environment for high-fidelity interactive remodelling/refinement of macromolecular models into electron-density maps. ISOLDE combines interactive molecu…
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Atomic structure of sensitive battery materials and interfaces revealed by cryo–electron microscopy Open
Frozen in time The electrochemical processes occurring in a battery are highly dynamic. To understand the complexities of the charge and discharge cycles, you need to be able to watch the processes in situ or to freeze the battery rapidly …
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Formation of oxygen vacancies and Ti3+ state in TiO2 thin film and enhanced optical properties by air plasma treatment Open
This is the first time we report that simply air plasma treatment can also enhances the optical absorbance and absorption region of titanium oxide (TiO 2 ) films, while keeping them transparent. TiO 2 thin films having moderate doping of F…
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Developing a molecular dynamics force field for both folded and disordered protein states Open
Significance Many proteins that perform important biological functions are completely or partially disordered under physiological conditions. Molecular dynamics simulations could be a powerful tool for the structural characterization of su…
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Accelerated cryo-EM structure determination with parallelisation using GPUs in RELION-2 Open
By reaching near-atomic resolution for a wide range of specimens, single-particle cryo-EM structure determination is transforming structural biology. However, the necessary calculations come at large computational costs, which has introduc…
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C 1s Peak of Adventitious Carbon Aligns to the Vacuum Level: Dire Consequences for Material's Bonding Assignment by Photoelectron Spectroscopy Open
The C 1s signal from ubiquitous carbon contamination on samples forming during air exposure, so called adventitious carbon (AdC) layers, is the most common binding energy (BE) reference in X‐ray photoelectron spectroscopy studies. We demon…
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The Enhanced Permeability and Retention (EPR) Effect: The Significance of the Concept and Methods to Enhance Its Application Open
Chemotherapy for human solid tumors in clinical practice is far from satisfactory. Despite the discovery and synthesis of hundreds of thousands of anticancer compounds targeting various crucial units in cancer cell proliferation and metabo…
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Photocatalysis with Reduced TiO<sub>2</sub>: From Black TiO<sub>2</sub> to Cocatalyst-Free Hydrogen Production Open
Black TiO2 nanomaterials have recently emerged as promising candidates for solar-driven photocatalytic hydrogen production. Despite the great efforts to synthesize highly reduced TiO2, it is apparent that intermediate degree of reduction (…
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DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of <i>N</i>-Methylacetamide Fine Components Open
The infrared spectrum (IR) characteristic peaks of amide I, amide II, and amide III bands are marked as amide or peptide characteristic peaks. Through the nuclear magnetic resonance study, N-methylacetamide has been determined to have six …
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<i>BioXTAS RAW</i>: improvements to a free open-source program for small-angle X-ray scattering data reduction and analysis Open
BioXTAS RAW is a graphical-user-interface-based free open-source Python program for reduction and analysis of small-angle X-ray solution scattering (SAXS) data. The software is designed for biological SAXS data and enables creation and plo…
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Stacking-Dependent Magnetism in Bilayer CrI<sub>3</sub> Open
We report the connection between the stacking order and magnetic properties of bilayer CrI3 using first-principles calculations. We show that the stacking order defines the magnetic ground state. By changing the interlayer stacking order, …
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Clinical Significance of Magnetic Resonance Imaging Markers of Vascular Brain Injury Open
We report evidence that MRI markers of VBI have major clinical significance. This research prompts careful evaluation of the benefit-risk ratio for available prevention strategies in individuals with covert VBI.
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Dynamic nuclear polarization for sensitivity enhancement in modern solid-state NMR Open
The field of dynamic nuclear polarization has undergone tremendous developments and diversification since its inception more than 6 decades ago. In this review we provide an in-depth overview of the relevant topics involved in DNP-enhanced…
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Lignin-polysaccharide interactions in plant secondary cell walls revealed by solid-state NMR Open
Lignin is a complex aromatic biopolymer that strengthens and waterproofs plant secondary cell walls, enabling mechanical stability in trees and long-distance water transport in xylem. Lignin removal is a key step in paper production and bi…
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Lattice relaxation and energy band modulation in twisted bilayer graphene Open
We theoretically study the lattice relaxation in the twisted bilayer graphene\n(TBG) and its effect on the electronic band structure. We develop an effective\ncontinuum theory to describe the lattice relaxation in general TBGs and obtain\n…
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Sonophotocatalytic degradation mechanisms of Rhodamine B dye via radicals generation by micro- and nano-particles of ZnO Open
In this work, it is proposed an environmental friendly sonophotocatalytic approach to efficiently treat polluted waters from industrial dyes exploiting ZnO micro- and nano-materials. For the first time, we deeply investigated the generatio…
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Nuclear magnetic resonance detection and spectroscopy of single proteins using quantum logic Open
Sensing single proteins with diamonds Nuclear magnetic resonance is a powerful technique for medical imaging and the structural analysis of materials, but is usually associated with large-volume samples. Lovchinsky et al. exploited the mag…
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Interpretation of Oxygen 1s X-ray Photoelectron Spectroscopy of ZnO Open
X-ray photoelectron spectroscopy (XPS) is widely used to determine the chemical and electronic states of atoms within a material. However, it is often complex to interpret the O 1s region in metal oxides, where an ∼531 eV binding energy fe…
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In Vivo NMR Spectroscopy: Principles and Techniques Open
Preface. List of Abbreviations and Symbols. 1 Basic Principles. 1.1 Introduction. 1.2 Classical Description. 1.3 Quantum Mechanical Description. 1.4 Macroscopic Magnetization. 1.5 Excitation. 1.6 Bloch Equations. 1.7 Fourier Transform NMR.…
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Dynamically reinforced heterogeneous grain structure prolongs ductility in a medium-entropy alloy with gigapascal yield strength Open
Significance Back stress hardening is usually not obvious in single-phase homogeneous grains, but can be made unusually large and sustained to large tensile strains by creating an unusually heterogeneous grain structure in single-phase all…
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Practical guide for curve fitting in x-ray photoelectron spectroscopy Open
The use of peak fitting to extract information from x-ray photoelectron spectroscopy (XPS) data is of growing use and importance. Due to increased instrument accessibility and reliability, the use of XPS instrumentation has significantly i…
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Pros and cons of ultra-high-field MRI/MRS for human application Open
Magnetic resonance imaging and spectroscopic techniques are widely used in humans both for clinical diagnostic applications and in basic research areas such as cognitive neuroimaging. In recent years, new human MR systems have become avail…
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Multi-particle cryo-EM refinement with M visualizes ribosome-antibiotic complex at 3.5 Å in cells Open
Cryo-electron microscopy (cryo-EM) enables macromolecular structure determination in vitro and inside cells. In addition to aligning individual particles, accurate registration of sample motion and three-dimensional deformation during expo…
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Manipulating spin polarization of titanium dioxide for efficient photocatalysis Open
Photocatalysis has been regarded as a promising strategy for hydrogen production and high-value-added chemicals synthesis, in which the activity of photocatalyst depends significantly on their electronic structures, however the effect of e…
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MRI contrast agents: Classification and application (Review) Open
Magnetic resonance imaging (MRI) contrast agents are categorised according to the following specific features: chemical composition including the presence or absence of metal atoms, route of administration, magnetic properties, effect on t…
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Simulating lattice gauge theories within quantum technologies Open
Lattice gauge theories, which originated from particle physics in the context of Quantum Chromodynamics (QCD), provide an important intellectual stimulus to further develop quantum information technologies. While one long-term goal is the …
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Structure–Relaxivity Relationships of Magnetic Nanoparticles for Magnetic Resonance Imaging Open
Magnetic nanoparticles (MNPs) have been extensively explored as magnetic resonance imaging (MRI) contrast agents. With the increasing complexity in the structure of modern MNPs, the classical Solomon–Bloembergen–Morgan and the outer‐sphere…
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High-resolution magnetic resonance imaging reveals nuclei of the human amygdala: manual segmentation to automatic atlas Open
The amygdala is composed of multiple nuclei with unique functions and connections in the limbic system and to the rest of the brain. However, standard in vivo neuroimaging tools to automatically delineate the amygdala into its multiple nuc…