Search results for "Orbit"
showing 10 items of 1104 documents
Counter anion binding in the phenoxyimine, salan and metallocene olefin polymerization catalysts activated with perfluorophenylborate
2012
Abstract Ion pair separation is a process that may influence the activity of homogeneous catalysts of olefin polymerization. We have studied the energy of separation for selected titanium and zirconium metallocene and post-metallocene catalytic ion pairs by means of DFT, dispersion-corrected DFT and Paired Interacting Orbitals method (PIO). Unusually weak cation–anion interactions in the bis(phenoxyimine) systems were attributed to strong electron-donating properties of the phenoxyimine ligands. Energy decomposition analysis (EDA) revealed that almost 70% of the counter ion binding energy results from electrostatic interactions. The PIO method made it possible to analyze the nature of the c…
Pattern Recognition Scheme for Large-Scale Cloud Detection over Landmarks
2020
Landmark recognition and matching is a critical step in many Image Navigation and Registration (INR) models for geostationary satellite services, as well as to maintain the geometric quality assessment (GQA) in the instrument data processing chain of Earth observation satellites. Matching the landmark accurately is of paramount relevance, and the process can be strongly impacted by the cloud contamination of a given landmark. This paper introduces a complete pattern recognition methodology able to detect the presence of clouds over landmarks using Meteosat Second Generation (MSG) data. The methodology is based on the ensemble combination of dedicated support vector machines (SVMs) dependent…
Regression of high-dimensional angular momentum states of light
2023
The Orbital Angular Momentum (OAM) of light is an infinite-dimensional degree of freedom of light with several applications in both classical and quantum optics. However, to fully take advantage of the potential of OAM states, reliable detection platforms to characterize generated states in experimental conditions are needed. Here, we present an approach to reconstruct input OAM states from measurements of the spatial intensity distributions they produce. To obviate issues arising from intrinsic symmetry of Laguerre-Gauss modes, we employ a pair of intensity profiles per state projecting it only on two distinct bases, showing how this allows to uniquely recover input states from the collect…
Towards nonlocal density functionals by explicit modelling of the exchange-correlation hole in inhomogeneous systems
2013
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an accurate corresponding xc-potential even in difficult near-degeneracy situations such as molecular bond breaking. In particular we demand that: (1) the xc hole properly contains -1 electron, (2) the xc-potential has the asymptotic -1/r behavior outside finite systems and (3) the xc-potential has the correct step structure related to the derivative discontinuities of the xc-energy functional. None of the currently existing functionals satisfies all these re…
Orbital Rotations induced by Charges of Polarons and Defects in Doped Vanadates
2020
We explore the competiton of doped holes and defects that leads to the loss of orbital order in vanadate perovskites. In compounds such as La$_{1-{\sf x}}$Ca$_{\,\sf x}$VO$_3$ spin and orbital order result from super-exchange interactions described by an extended three-orbital degenerate Hubbard-Hund model for the vanadium $t_{2g}$ electrons. Long-range Coulomb potentials of charged Ca$^{2+}$ defects and $e$-$e$ interactions control the emergence of defect states inside the Mott gap. The quadrupolar components of the Coulomb fields of doped holes induce anisotropic orbital rotations of degenerate orbitals. These rotations modify the spin-orbital polaron clouds and compete with orbital rotat…
Engineering Topological Nodal Line Semimetals in Rashba Spin-Orbit Coupled Atomic Chains
2019
We study an atomic chain in the presence of modulated charge potential and modulated Rashba spin-orbit coupling (RSOC) of equal period. We show that for commensurate periodicities $\lambda=4 n$ with integer $n$, the three-dimensional synthetic space obtained by sliding the two phases of the charge potential and RSOC features a topological nodal line semimetal protected by an antiunitary particle-hole symmetry. The location and shape of the nodal lines strongly depend on the relative amplitude between the charge potential and RSOC.
Health-related quality of life of patients with zygomatic fracture.
2017
Background: The objective was to evaluate health-related quality of life (HRQoL) before and after surgical treatment of zygomatic complex fracture and assess patients’ perceptions of the aesthetic and functional outcomes of surgery. Material and Methods: A prospective study of 79 adult patients before and after surgery for zygomatic complex fracture was conducted. HRQoL was measured using the generic 15-dimensional (15D) instrument, and patient satisfaction was assessed by an additional questionnaire. Results: The mean preoperative 15D score for patients was lower than for general population that was matched for age and gender (p=0.011). The mean 15D score was lowest on the first postoperat…
Farmaceitisko savienojumu noteikšana apkārtējās vides paraugos ar augstas izšķirtspējas masspektrometrijas metodēm
2016
Farmaceitisko savienojumu noteikšana apkārtējās vides paraugos ar augstas izšķirtspējas masspektrometrijas metodēm. Pērkons I., zinātniskie vadītāji: Dr. ķīm., asoc. prof. Bartkevičs V., Dr. ķīm. Začs Dz.. Maģistra darbs, 51 lappuse, 16 attēli, 16 tabulas, 54 literatūras avoti, 1 pielikums. Latviešu valodā. Darbā tika izstrādāta jutīga UHPLC-Q-Orbitrap-HRMS metode divdesmit četru plaša diapazona farmaceitisko savienojumu noteikšanai ūdens paraugos. Papildus tika izstrādāta selektīva GC-HRMS metode steroīdo estrogēnu, 17β-estradiola un 17α-etenilestradiola, noteikšanai, kurai paralēli tika veikts salīdzinājums ar identisku GC-MS2 metodi. Izstrādātās metodes tika optimizētas, validētas un vei…
Target analysis and retrospective screening of veterinary drugs, ergot alkaloids, plant toxins and other undesirable substances in feed using liquid …
2015
A comprehensive strategy combining a quantitative method for 77 banned veterinary drugs, mycotoxins, ergot alkaloids and plant toxins, and a post-target screening for 425 substances including pesticides and environmental contaminants in feed were developed using a QuEChERS-based extraction and an ultra-high performance liquid chromatography coupled to high-resolution mass spectrometry (UHPLC-HRMS). The quantitative method was validated after previous statistical optimisation of the main parameters governing ionisation, and presented recoveries ranging, in general, from 80 to 120%, with a precision in terms of Relative Standard Deviation (RSD) lower than 20%. The full-scan accurate mass data…
Liquid chromatography‐Orbitrap Tribrid high‐resolution mass spectrometry using data dependent‐tandem mass spectrometry with triple stage fragmentatio…
2021
A new, fast, and automatic approach has been applied for the tentative identification of unknown substances released by food contact epoxy resin after performing a migration test with food simulant. This approach combines intelligent data acquisition with AcquireX linked to liquid chromatography-Orbitrap Tribrid high-resolution mass spectrometry using data dependent-tandem mass spectrometry with triple stage fragmentation coupled to Compound Discoverer™ software for automated data processing and compound identification. The identification of the observed features was performed using a set of identification criteria, including exact mass, isotope pattern, tandem mass spectrometry spectra mat…