Search results for "Electron density"

Graphical representation of polynuclear acid-base and complex equilibria.

1983

Abstract A calculation procedure for diagrams of log CM = ƒ(pL) at various values of the ratio of analytical concentrations, CL/CM, in polynuclear binary systems is described. The diagrams are useful in the resolution of analytical problems of practical interest involving acid-base equilibria (such as the preparation of buffer solutions) and complex equilibria. The presence of a solid phase is also considered.

High-resolution photoacoustic Raman spectroscopy of gases

1992

A high-resolution photoacoustic Raman spectroscopy experiment is described. The resolution achieved by using two single-mode pulsed lasers is about 0.0054 cm −1 (full width at half maximum intensity). The experiment was tested first on the v 1 /2v 2 bands of CO 2 and gave an increase of at least about one order of magnitude in the signal-to-noise ratio with respect to stimulated Raman spectroscopy at low pressure (ca. 10 Torr ≃ 1.3 kPa). The sensitivity is also demonstrated by the study of the weak hot band v 1 +v 2 −v 2 of CO 2 . In both cases, the experimental line shape is well reproduced by taking into account Doppler and collisional effects. A comparison with CARS spectra was also made

Analysis of Active-Site Distribution in ZSM-5 Crystals by Infrared Microscopy

1993

Abstract The acid Site distribution over large ZSM-5 crystals was analyzed using FTIR microscopy. Results of the analysis of the OH-stretching vibrations and of vibrations of pyridine adsorbed on Bronsted and Lewis acid sites were found to be in good agreement. The resolution which can be obtained using this novel technique is about 10-20 μm. This limits the application to large crystals as analyzed in this study. Comparison of the results of IR microscopy with aluminum distributions obtained by electron microprobe analysis revealed that IR microscopy cannot resolve inhomogeneities on a scale smaller than the above-stated limits. The results of both methods on a larger scale, however. are i…

Comparison of electron diffraction data from non-linear optically active organic DMABC crystals obtained at 100 and 300 kV

2000

During the recent past, we have synthesized a new class of molecules with intramolecular two-dimensional charge transfer upon excitation. The present report presents such a molecule, 2,6-bis(4-dimethylamino-benzylidene)-cyclohexanone (DMABC), with an unusually high value of the second-order non-linear optical (NLO) coefficients. In order to optimize the macroscopic NLO properties of the compounds, it is necessary to relate their first hyperpolarizability tensors at a molecular level to those at a crystal bulk level. This requires a complete structure determination and refinement. However, the growth of sufficiently large single crystals, which are needed for structural analysis and refineme…

Time-of-flight photoemission electron microscopy – a new way to chemical surface analysis

2001

Abstract The time structure of synchrotron radiation at BESSY I (Berlin) was utilised to operate a photoemission electron microscope in the time-of-flight mode. The electrons that are emitted from the sample surface with different energies are dispersed in a drift tube subsequent to the imaging optics. Two ways of fast image detection have been explored, a fast gated intensified CCD camera (800 ps gate time) and a special counting electronics in combination with a 3D (x,y,t)-resolving delay line detector ( time resolution ps). The latter device has a lateral resolution of about 50 μm in the image plane being equivalent to 1000 pixels along the image diagonal. An energy resolution of 400 meV…

Prediction of peak shape as a function of retention in reversed-phase liquid chromatography

2004

Optimisation of the resolution of multicomponent samples in HPLC is usually carried out by changing the elution conditions and considering the variation in retention of the analytes, to which a standard peak shape is assigned. However, the change in peak shape with the composition of the mobile phase can ruin the optimisation process, yielding unexpected overlaps in the experimental chromatograms for the predicted optimum, especially for complex mixtures. The possibility of modelling peak shape, in addition to peak position, is therefore attractive. A simple modified-Gaussian model with a parabolic variance, which is a function of conventional experimental parameters: retention time (tR), p…

FP247RENAL ALTERATIONS AFTER A MARATHON AND THE IMPACT OF POSTRACE RECOVERY METHOD ON THEIR RESOLUTION: A CLINICAL TRIAL

2018

Comparison of electron density properties in frozen and relaxed electronic distributions.

2003

Two kinds of electron densities for several small molecules (H(2), FH, CH(3)CH(3), CH(3)NH(2), CH(3)OH, and CH(3)F) have been generated for a wide range of bond distances. The first one, as the sum of the electron density of the isolated fragments, and the second one by optimizing the electron density at each given geometrical disposition. A number of properties of this two electronic distributions have been compared (position of the bond critical points, electron density, Laplacian, curvatures, and local energies). The differences, associated to the bond formation, are found to be very important for most of the cases.

Towards High Resolution Computational Models of the Cardiac Conduction System: A Pipeline for Characterization of Purkinje-Ventricular-Junctions

2011

The cardiac conduction system (CCS) has been in the spot light of the clinical and modeling community in recent years because of its fundament role in physiology and pathophysiology of the heart. Experimental research has focused mainly on investigating the electrical properties of the Purkinje-ventricular-junctions (PVJs). The structure of the PVJs has only been described through schematic drawings but not thoroughly studied. In this work confocal microscopy was used with the aim of three-dimensional characterization of PVJs. Adult rabbit hearts were labeled with fluorescent dyes, imaged with confocal microscopy and Purkinje fibers differentiated from other cardiac tissue by their lack of …

Robust Resolution-Enhanced Prostate Segmentation in Magnetic Resonance and Ultrasound Images through Convolutional Neural Networks

2021

[EN] Prostate segmentations are required for an ever-increasing number of medical applications, such as image-based lesion detection, fusion-guided biopsy and focal therapies. However, obtaining accurate segmentations is laborious, requires expertise and, even then, the inter-observer variability remains high. In this paper, a robust, accurate and generalizable model for Magnetic Resonance (MR) and three-dimensional (3D) Ultrasound (US) prostate image segmentation is proposed. It uses a densenet-resnet-based Convolutional Neural Network (CNN) combined with techniques such as deep supervision, checkpoint ensembling and Neural Resolution Enhancement. The MR prostate segmentation model was tra…