Search results for "Electron density"
showing 10 items of 428 documents
Resolution of the ATLAS muon spectrometer monitored drift tubes in LHC Run 2
2019
The momentum measurement capability of the ATLAS muon spectrometer relies fundamentally on the intrinsic single-hit spatial resolution of the monitored drift tube precision tracking chambers. Optimal resolution is achieved with a dedicated calibration program that addresses the specific operating conditions of the 354 000 high-pressure drift tubes in the spectrometer. The calibrations consist of a set of timing offsets and drift time to drift distance transfer relations, and result in chamber resolution functions. This paper describes novel algorithms to obtain precision calibrations from data collected by ATLAS in LHC Run 2 and from a gas monitoring chamber, deployed in a dedicated gas fac…
EBIT diagnostics using X-ray spectra of highly ionized Ne
2003
We have carried out a detailed analysis of highly ionized neon spectra collected at the NIST EBIT using an NTD germanium X-ray microcalorimeter developed at the Harvard-Smithsonian Center for Astrophysics [Nucl. Instr. and Meth. A 444 (2000) 156]. Our attention was focused especially on the Ne IX He-like triplet to check electron density diagnostics through the intercombination/forbidden line ratio. We have investigated possible effects of the ion dynamics on the plasma emission line intensities, looking at the dependence of the count-rate and the charge state distribution on the electron beam energy and current. The temperature and spatial distribution of the neon ions, and hence the overl…
High resolution study of the six lowest doubly excited vibrational states of PH2D
2005
Abstract The five lowest doubly excited deformational vibrational bands ν 4 + ν 6 , 2 ν 6 , ν 3 + ν 4 , ν 3 + ν 6 , and 2 ν 3 of PH 2 D have been recorded for the first time using a Bruker 120 HR interferometer with a resolution 0.0033 cm −1 and analysed. Some transitions belonging to a very weak band 2 ν 4 have been also assigned. From the fit 24 and 86, respectively, diagonal and resonance interaction parameters were obtained which reproduce 1089 upper energy levels obtained from more than 4600 assigned transitions with the rms deviation of 0.00059 cm −1 .
Unravelling [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory
2018
Después de la primera clasificación de las reacciones 32CA en reacciones de tipo zw y pr, establecidas en el año 2014, la estructura y reactividad de los TACs más importantes utilizados en las reacciones 32CA ha sido completamente caracterizado en base a la MEDT propuesta recientemente. Entre la gran cantidad de trabajo desarrollado a lo largo de la presente tesis doctoral, se han seleccionado y discutido ocho publicaciones representativas, que permitieron caracterizar dos nuevos tipos de reactividad y consolidar la reactividad original de tipo zw. Así, dependiendo de las cuatro estructuras electrónicas diferentes de los TACs, es decir, pseudodiradical, pseudoradical, carbenoide y zwitterió…
Negatively Curved Nanographene with Heptagonal and [5]Helicene Units
2020
Negatively curved nanographene (NG) 4, having two heptagons and a [5]helicene, was unexpectedly obtained by aryl rearrangement and stepwise cyclodehydrogenations. X-ray crystallography confirmed the saddle-shaped structures of intermediate 3 and NG 4. The favorability of rearrangement over helicene formation following radical cation or arenium cation mechanisms is supported by theoretical calculations. NG 4 demonstrates a reversible mechanochromic color change and solid-state emission, presumably benefiting from its loose crystal packing. After resolution by chiral high-performance liquid chromatography, the circular dichroism spectra of enantiomers 4-(P) and 4-(M) were measured and showed …
Système de prise d'images haute résolution pour l'analyse de projection de particules : application à l'épandage centrifuge d'engrais
2002
This paper describes the design of a high resolution low cost imaging system for the analysis of high speed particle projection. This system, based on a camera and a set of flashes, is used to characterize the centrifugal spreading of fertilizer particles ejected at speeds of environ 30 m s. Multiexposure images collected with the camera installed perpendicular to the output flow of granules are analysed to estimate the trajectories of the fertilizer granules. Very good results are obtained with the Markov random fields method, in comparison with others.
A Push-Pull Mechanism Helps Design Highly Competent G-Quadruplex-DNA Catalysts
2021
International audience; Massive efforts are currently being invested to improve the performance, versatility, and scope of applications of nucleic acid catalysts. G-quadruplex (G4)/hemin DNAzymes are of particular interest owing to their structural programmability and chemical robustness. However, optimized catalytic efficiency is still bottleneck and the activation mechanism is unclear. Herein, we have designed a series of parallel G4s with different proximal cytosine (dC) derivatives to fine-tune the hemin-binding pocket for G4-DNAzymes. Combining theoretical and experimental methods, we have assessed the dependence of catalytic enhancement on the electronic properties of proximal dCs and…
Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory
2021
The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G (d,p) computational level. These pmr-type 32CA reactions follow an asynchronous one-step mechanism with activation enthalpies ranging from 17.7 to 27.9 kcal·
Unveiling the Different Reactivity of Bent and Linear Three-Atom-Components Participating in [3 + 2] Cycloaddition Reactions
2021
The reactivity of a series of pairs of bent and linear three-atom-component (B-TACs and L-TACs) participating in [3 + 2] cycloaddition (32CA) reactions towards ethylene and electrophilic dicyanoethylene (DCE) have been studied within the Molecular Electron Density Theory. While the pseudodiradical structure of B-TACs changes to that of pseudoradical or carbenoid L-TACs upon dehydrogenation, zwitterionic B-TACs remain unchanged. Conceptual Density Functional Theory (CDFT) indices characterize five of the nine TACs as strong nucleophiles participating in polar reactions towards electrophilic ethylenes. The activation energies of the 32CA reactions with electrophilic DCE range from 0.5 to 22.0…
Structure of keyhole limpet hemocyanin type 1 (KLH1) at 15 Å resolution by electron cryomicroscopy and angular reconstitution † 1 †This article is de…
1997
Abstract A three-dimensional reconstruction of keyhole limpet hemocyanin type 1 (KLH1) has been obtained using electron cryomicroscopy at liquid helium temperatures and single particle image processing. The use of a high-contrast embedding medium, 1% (w/v) glucose and 2% (w/v) ammonium molybdate (pH 7.0), enables high-resolution electron micrographs to be recorded close to focus, i.e. with excellent transfer of high-resolution information, while maintaining enough image contrast to localise the individual macromolecules in the images. When low-pass filtered to ∼45 A resolution, the new 15 A resolution reconstruction is very similar to the earlier reconstructions of gastropodan hemocyanins o…