Search results for "Electron density"
showing 10 items of 428 documents
Implications of terrain resolution on modeling rainfall-triggered landslides using a TIN- based model
2021
Abstract This study employs a distributed eco-hydrological-landslide model, the tRIBS-VEGGIE-Landslide, to evaluate the influence of terrain resolution on the hydro-geomorphological processes involved in slope stability analysis. The model implements a Triangulated Irregular Network (TIN) to describe the topography starting from a grid-DEM. Five grid-DEM resolutions of the case study basin, i.e., 10, 20, 30 and 70 m, are used to derive the corresponding TINs. The results show that using irregular meshes reduces the loss of accuracy with coarser resolutions in the derived slope distribution in comparison to slope distributions estimated from the original grid-based DEM. From a hydrological p…
Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory
2021
The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level. Topological analysis of the electron localization function (ELF) of dieniminiums showed that their electronic structures can been seen as the sum of those of butadiene and ethaniminium. The superelectrophilic character of dieniminiums accounts for the high intramolecular global electron density transfer taking place from the diene framework to the iminium one at the transition state structures (TSs) of these IIDA reactions, which are classified as the forward electro density flux. The activation enthalpy ass…
Hydrogen Arrangements on Defective Quasi-Molecular BN Fragments
2019
Considering the ever-increasing interest in metal-free materials, some potential chemical applications of quasi-molecular boron nitride (BN) derivatives were tested. Specifically, the behavior of BN fragments was analyzed when given defects, producing local electron density changes, were introduced by using topological engineering approaches. The inserted structural faults were Schottky-like divacancy (BN-d) defects, assembled in the fragment frame by the subtraction of one pair of B and N atoms or Stone-Wales (SW) defects. This study is aimed at highlighting the role of these important classes of defects in BN materials hypothesizing their future use in H-2-based processes, related to eith…
Nanostructured molecular surfaces: advances in investigation and patterning tools
2009
This feature article is aimed to showcase advanced soft and radiationless nanotools for the morphological characterization and for the preparation/modification of molecular surfaces, namely solid supported ultrathin films not exceeding 1–2 molecular layers. As to the characterization, the development of dynamic scanning force microscopy in attractive regime is presented as an important progress at least as far as it concerns imaging of nanoscale features of molecular surfaces with minimal probe–sample physical interaction. To date, this tool has been applied only by a few groups in spite of its larger resolution and image quality than the conventional scanning probe methods. As to the prepa…
Optical sectioning microscopy through single-shot Lightfield protocol
2020
Optical sectioning microscopy is usually performed by means of a scanning, multi-shot procedure in combination with non-uniform illumination. In this paper, we change the paradigm and report a method that is based in the light field concept, and that provides optical sectioning for 3D microscopy images after a single-shot capture. To do this we fi rst capture multiple orthographic perspectives of the sample by means of Fourier-domain integral microscopy (FiMic). The second stage of our protocol is the application of a novel refocusing algorithm that is able to produce optical sectioning in real time, and with no resolution worsening, in the case of sparse f luorescent samples.We provide the…
Effect of RF Field Inhomogeneity and Sample Restriction on Spectral Resolution of CP/MAS-13C NMR Spectra of Natural Organic Matter
2010
It is well known that the induced B1 magnetic field in an NMR coil is inhomogeneously distributed. However, this issue has so far received little attention in the field of environmental NMR. As this research field often aims at quanti- tative results as well as relaxation phenomena, the repercussions of such inhomogeneity on peak integrals and relaxation times need to be taken into account. The objective of the present study was to test standard recording conditions on different sample positions in an NMR coil in order to determine the effect of the RF field inhomogeneity on the spectrum of a molecularly complex humic material and on some standard molecules of known structure and conformati…
The performance of the ATHENA X-ray Integral Field Unit
2018
The X-ray Integral Field Unit (X-IFU) is a next generation microcalorimeter planned for launch onboard the Athena observatory. Operating a matrix of 3840 superconducting Transition Edge Sensors at 90 mK, it will provide unprecedented spectro-imaging capabilities (2.5 eV resolution, for a field of view of 5') in the soft X-ray band (0.2 up to 12 keV), enabling breakthrough science. The definition of the instrument evolved along the phase A study and we present here an overview of its predicted performances and their modeling, illustrating how the design of the X-IFU meets its top-level scientific requirements. This article notably covers the energy resolution, count-rate capability, quantum …
Applications of Super Resolution Expansion Microscopy in Yeast
2021
Super-resolution microscopy includes multiple techniques in optical microscopy that enable sub-diffraction resolution fluorescence imaging of cellular structures. Expansion microscopy (EXM) is a method of physical expansion to obtain super-resolution images of a biological sample on conventional microscopy. We present images of yeast organelles, applying the combination of super-resolution and ExM techniques. When preparing pre-expanded samples, conventional methods lead to breakage of dividing yeast cells and difficulties in studying division-related proteins. Here, we describe an improved sample preparation technique that avoids such damage. ExM in combination with Airyscan and structured…
Performance evaluation of a high resolution dedicated breast PET scanner
2016
Purpose: Early stage breast cancers may not be visible on a whole-body PET scan. To overcome whole-body PET limitations, several dedicated breast positron emission tomography (DbPET) systems have emerged nowadays aiming to improve spatial resolution. In this work the authors evaluate the performance of a high resolution dedicated breast PET scanner (Mammi-PET, Oncovision). Methods: Global status, uniformity, sensitivity, energy, and spatial resolution were measured. Spheres of different sizes (2.5, 4, 5, and 6 mm diameter) and various 18 fluorodeoxyglucose (18F-FDG) activity concentrations were randomly inserted in a gelatine breast phantom developed at our institution. Several lesion-to-ba…
Vibrational spectra and force constants of symmetric tops
1983
The infrared spectrum of H3SiI in the 800–1050 cm-1 region has been recorded with a resolution of 0·04 cm-1 and rotationally analysed. Features related to the Fermi resonance between v 5 and v 3 + v 6 and to the Coriolis x, y resonance between v 2 and v 5 have been explained, and a set of vibration-rotation parameters for the three bands has been determined by least-squares calculations, σ(J, K) = 9·4 × 10-3 cm-1. The Fermi resonance matrix element |W 356| is found to be 3·7859(7) cm-1 and the vibrational frequencies are v 2 0 = 904·551(1), v 5 0 = 941·0746(8) and (v 3 + v 6)0 = 953·688(3) cm-1. The anharmonicity constant, x 36 = -1·745(9) cm-1, has been determined. Comparison is made with …