Search results for "Active"
showing 10 items of 5361 documents
Refractive index controlled by film morphology and free carrier density in undoped ZnO through sol-pH variation
2018
Abstract Zinc oxide thin films, prepared by the sol-gel process, were deposited on glass substrate using spin coating technique. The sol-pH effect on the optical parameters was studied for alkaline sol. The surface roughness was investigated by atomic force microscopy (AFM) and varied from 20 to 40 nm. The optical transmission measurements were carried out to evaluate the behavior of the extinction coefficient and the refractive index. An exponential decay of the refractive index ‘n’ as a function of wavelength was observed. The refractive index increases slightly when the pH increases to pH = 9.5 where it reaches its maximum. Beyond this value, it decreases sharply. This behavior has been …
Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure.
2014
The novel multireference equation-of-motion coupled-cluster (MREOM-CC) approaches provide versatile and accurate access to a large number of electronic states. The methods proceed by a sequence of many-body similarity transformations and a subsequent diagonalization of the transformed Hamiltonian over a compact subspace. The transformed Hamiltonian is a connected entity and preserves spin- and spatial symmetry properties of the original Hamiltonian, but is no longer Hermitean. The final diagonalization spaces are defined in terms of a complete active space (CAS) and limited excitations (1h, 1p, 2h, …) out of the CAS. The methods are invariant to rotations of orbitals within their respective…
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
2012
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerati…
Antineutrino monitoring of spent nuclear fuel
2016
Military and civilian applications of nuclear energy have left a significant amount of spent nuclear fuel over the past 70 years. Currently, in many countries world wide, the use of nuclear energy is on the rise. Therefore, the management of highly radioactive nuclear waste is a pressing issue. In this letter, we explore antineutrino detectors as a tool for monitoring and safeguarding nuclear waste material. We compute the flux and spectrum of antineutrinos emitted by spent nuclear fuel elements as a function of time, and we illustrate the usefulness of antineutrino detectors in several benchmark scenarios. In particular, we demonstrate how a measurement of the antineutrino flux can help to…
Heavy enzymes and the rational redesign of protein catalysts
2019
Abstract An unsolved mystery in biology concerns the link between enzyme catalysis and protein motions. Comparison between isotopically labelled “heavy” dihydrofolate reductases and their natural‐abundance counterparts has suggested that the coupling of protein motions to the chemistry of the catalysed reaction is minimised in the case of hydride transfer. In alcohol dehydrogenases, unnatural, bulky substrates that induce additional electrostatic rearrangements of the active site enhance coupled motions. This finding could provide a new route to engineering enzymes with altered substrate specificity, because amino acid residues responsible for dynamic coupling with a given substrate present…
The substituent effect of π-electron delocalization in N-methylamino-nitropyridine derivatives: crystal structure and DFT calculations
2020
AbstractThe crystal and molecular structures of 3-(N-methylamino)-2-nitropyridine, 5-(N-methylamino)-2-nitropyridine and 2-(N-methylamino)-5-nitropyridine have been characterized by X-ray diffraction. To perform conformational analysis, the geometries of the compounds as well as their conformers and rotamers were optimized at the B3LYP/6-311++G(3df,3pd) level. The resulting data were used to analyze the π-electron delocalization effect in relation to the methylamino group rotation in ortho-, meta- and para-substitution positions. Quantitative aromaticity indices were calculated based on which we estimated the electronic structures of the analyzed compounds. The substituent effect of the met…
Analysis of psychoactive substances in water by information dependent acquisition on a hybrid quadrupole time-of-flight mass spectrometer.
2016
Emerging drugs of abuse, belonging to many different chemical classes, are attracting users with promises of “legal” highs and easy access via internet. Prevalence of their consumption and abuse through wastewater-based epidemiology can only be realized if a suitable analytical screening procedure exists to detect and quantify them in water. Solid-phase extraction and ultra-high performance liquid chromatography quadrupole time-of-flight-mass spectrometry (UHPLC–QqTOF–MS/MS) was applied for rapid suspect screening as well as for the quantitative determination of 42 illicit drugs and metabolites in water. Using this platform, we were able to identify amphetamines, tryptamines, piperazines, p…
Down-Scaling Modis Vegetation Products with Landsat GAP Filled Surface Reflectance in Google Earth Engine
2020
High spatial resolution vegetation products are fundamental in different fields, such as improving the understanding of crop seasonality at regional scales. Here, two new vegetation products such as the Leaf Area Index (LAI) and the Fraction of Absorbed Photosynthetically Active Radiation (FAPAR) are downscaled at continental scales. A novel HIghly Scalable Temporal Adaptive Reflectance Fusion Model (HIS-TARFM) is used to generate the gap-free time series of Landsat surface reflectance data by fusing MODIS and Landsat reflectance for the contiguous United States. An artificial neural network is trained to capture the relationship between the gap free Landsat surface reflectance and the MODI…
A Search for Ultra-high-energy Neutrinos from TXS 0506+056 Using the Pierre Auger Observatory
2020
Results of a search for ultra-high-energy neutrinos with the Pierre Auger Observatory from the direction of the blazar TXS 0506+056 are presented. They were obtained as part of the follow-up that stemmed from the detection of high-energy neutrinos and gamma rays with IceCube, Fermi-LAT, MAGIC, and other detectors of electromagnetic radiation in several bands. The Pierre Auger Observatory is sensitive to neutrinos in the energy range from 100 PeV to 100 EeV and in the zenith-angle range from θ = 60° to θ = 95°, where the zenith angle is measured from the vertical direction. No neutrinos from the direction of TXS 0506+056 have been found. The results were analyzed in three periods: One of 6 m…
Passive and Active Biomonitoring of Atmospheric Aerosol with the Use of Mosses
2021
Abstract The aim of the carried out research was passive and active biomonitoring of woodlands in the Opole province. Pleurozium schreberi mosses were used during the research, in which the following heavy metals concentrations were determined: Mn, Fe, Ni, Cu, Zn, Cd and Pb. Concentrations were determined with absorption atomic spectrometry (AAS). On the basis of the carried out research, concentrations of heavy metals in moss samples used in the passive and active biomonitoring methods were compared. The obtained results indicate that Pleurozium schreberi mosses can be successfully used in both passive and active biomonitoring, however, these methods should not be used interchangeably in a…