相关论文: First Principles NMR Study of Fluorapatite under P…
The NMR technique is quite essential as it permits atomic scale measurements in materials. The aim of this article is to present the main parameters accessible to NMR experiments and to relate them to the electronic properties of simple…
Pathologies associated with calcified tissue, such as osteoporosis, demand in vivo and/or in situ spectroscopic analysis to assess the role of chemical substitutions in the inorganic component. High energy X-ray or NMR spectroscopies are…
Solid-state NMR spectroscopy is a powerful technique for the characterization of the atomic-level structure and dynamics of materials. Nevertheless, the use of this technique is often limited by its lack of sensitivity, which can prevent…
The ternary semiconductor AgInTe$_2$ is a thermoelectric material with chalcopyrite-type structure that transforms reversibly into a rocksalt-type structure under high pressure. Nuclear magnetic resonance (NMR) is considered to provide…
Nuclear magnetic resonance (NMR) diffusion experiments are widely employed as they yield information about structures hindering the diffusion process, e.g. about cell membranes. While it has been shown in recent articles, that these…
Understanding the damping mechanism in finite size systems and its dependence on temperature is a critical step in the development of magnetic nanotechnologies. In this work, nano-sized materials are modeled via atomistic spin dynamics, the…
Nuclear magnetic resonance (NMR) technique benefits from high magnetic field not only due to the field-enhanced measurement sensitivity and resolution, but also because it is a powerful tool to investigate field-induced physics in modern…
A DFT-based method is presented which allows the computation of all-electron NMR shifts of metallic compounds with periodic boundary conditions. NMR shifts in metals measure two competing physical phenomena. Electrons interact with the…
We present $^{77}$Se-NMR measurements on single-crystalline FeSe under pressures up to 2 GPa. Based on the observation of the splitting and broadening of the NMR spectrum due to structural twin domains, we discovered that static, local…
The folding and structure of biomacromolecules depend on the 3D distributions of their constituents, which ultimately controls their functionalities and interactions with other biomacromolecules. Atom probe tomography (APT) with its…
Our recent developments in in-situ nuclear magnetic resonance (NMR) spectroscopy under extreme conditions led to the observation of a wide variety of physical phenomena not accessible with standard high pressure experimental probes.…
Characterization of the molecular properties of surfaces under ambient or chemically reactive conditions is a fundamental scientific challenge. Moreover, many traditional analytical techniques used for probing surfaces often lack dynamic or…
Ferrofluids, composed of magnetic nanoparticles suspended in a non-magnetic carrier liquid, have attracted considerable attention since their discovery in the 1960s. Their combination of liquid and magnetic properties gives rise to complex…
19F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic fluorides are measured and the corresponding isotropic chemical shieldings are calculated using the GIPAW method. When using PBE exchange correlation…
The Gauge-Including Projector Augmented Wave (GIPAW) method, within the Density Functional Theory (DFT) Generalized Gradient Approximation (GGA) framework, is applied to compute solid state NMR parameters for $^{27}Al$ in the $\alpha$,…
We develop a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of DFT calculations while achieving computational speedups of…
Dynamical mean field theory (DMFT) is used to study neutron matter, both with and without admixture of the proton fraction. The system is approximated by the lattice Habbard model. The corresponding equation of state as a function of…
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help to interpret experimental data and validate structural…
Magnetic and NMR relaxivity properties of {\gamma}-Fe2O3 nanoparticles embedded into the walls of polyelectrolyte multilayer capsules and freely dispersed in a sodium borate buffer solution have been investigated. The different geometric…
The mechanical properties of soft materials can be probed on small length scales by various microrheology methods. A common approach tracks fluctuations of micrometer-sized beads embedded in the medium to be characterized. This approach…