Search results for: electronic structure
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Fast GC as a useful tool for authenticity assessment of kiwifruit
PublicationKiwifruit is one of the healthiest fruits due to its high content of biologically active substances and nutrients. The most popular species of Actinidia (kiwifruit) are the Actinidia deliciosa fruits called kiwi and Actinidia chinensis commonly called golden kiwi, while the lesser known species is Actinidia arguta known as mini kiwi. Bioactivities and nutrients of Actinidia are influenced by species and cultivars. It is very important...
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Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido ligands: a synthetic, structural, and spectroscopic study
PublicationWe report the first series of homoleptic phosphido iron complexes synthesized by treating either the β-diketiminato complex [(Dippnacnac)FeCl2Li(dme)2] (Dippnacnac = HC[(CMe)N(C6H3-2,6-iPr2)]2) or [FeBr2(thf )2] with an excess of phosphides R2PLi (R = tBu, tBuPh, Cy, iPr). Reaction outcomes depend strongly on the bulkiness of the phosphido ligands. The use of tBu2PLi precursor led to an anionic diiron complex 1 encompassing a planar...
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Intense and stable room-temperature photoluminescence from nanoporous vanadium oxide formed by in-ambient degradation of VI3 crystals
PublicationVanadium oxides have attracted research interest because their optoelectronic properties make them optically active with room-temperature photoluminescence (PL) emission, which, however, is not sufficiently intense for real applications. For this reason, many nanostructured vanadium oxides are currently fabricated through several precursors and different treatments to improve the PL efficiency and enhance the PL intensity. Herein,...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublicationThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Rozproszona automatyka SZR w sieciach rodzielczych średniego napięcia zgodnych z IEC 61850
PublicationNorma IEC 61850 została opublikowana w latach 2002 - 2010 w 14 częściach i jest ciągle aktualizowana. Ujednolica ona zasady wymiany danych pomiędzy urządzeniami systemów elektroenergetyki. Zasadniczym celem standardu 61850 jest zapewnienie kompatybilności urządzeń pochodzących od różnych producentów. Standard zakłada zastosowanie mikroprocesorowych urządzeń stacyjnych IED (ang. Intelligent Electronic Devices), takich jak zabezpieczenia...
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Challenges in operating and testing loop heat pipes in 500–700 K temperature ranges
PublicationThe potential applications of loop heat pipes (LHPs) are the nuclear power space systems, fuel cell thermal management systems, waste heat recovery systems, medium temperature electronic systems, medium temperature military systems, among others. Such applications usually operate in temperature ranges between 500–700 K, hence it is necessary to develop an LHP system that will meet this requirement. Such a thermal management device...
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Optimization-Based High-Frequency Circuit Miniaturization through Implicit and Explicit Constraint Handling: Recent Advances
PublicationMiniaturization trends in high-frequency electronics have led to accommodation challenges in the integration of the corresponding components. Size reduction thereof has become a practical necessity. At the same time, the increasing performance demands imposed on electronic systems remain in conflict with component miniaturization. On the practical side, the challenges related to handling design constraints are aggravated by the...
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Improved RSS-Based DoA Estimation Accuracy in Low-Profile ESPAR Antenna Using SVM Approach
PublicationIn this paper, we have shown how the overall performance of direction-of-arrival (DoA) estimation using lowprofile electronically steerable parasitic array radiator (ESPAR) antenna, which has been proposed for Internet of Things (IoT) applications, can significantly be improved when support vector machine (SVM) approach is applied. Because the SVM-based DoA estimation method used herein relies solely...
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublicationDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublicationShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
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Pealizacija inicjatiw wostocznogo partnerstwa w Azerbajdżane
PublicationAzerbaijan established political relations with the EU during the implementation of TACIS Programme projects and signed the Partnership and Cooperation Agreement with the EU in 1996. It joined the European Neighbourhood Policy in 2004 and the Eastern Partnership programme in 2009. Despite the sceptical attitude taken by Azerbaijan's government towards the Eastern Partnership initiative, the EU earmarked further funds for Azerbaijan for 2011 – 2014 as part of the European Neighbourhood and Partnership Instrument. During the third Eastern Partnership summit in Vilnius in November 2013, Azerbaijan signed only an agreement concerning visa facilitations and readmission. However, it also undertook certain measures as part of the five Eastern Partnership initiatives. In the framework of the Integrated Border Management Programme, Azerbaijan implemented projects connected with improving the access of resettled people to the judicial system, creation of electronic border control systems, social protection, increasing public awareness to eliminate domestic violence, improving assimilation of asylum - seekers and immigrants, and supporting occupational health organisations. Activities aimed at supporting SMEs included training for entrepreneurs, promotional conferences and loans to the SME sector. Recommendations of the initiative promoting the creation of regional electrical and renewable energy markets were implemented by Azerbaijan in the form of 33 projects as part of the INOGATE Programme. With respect to environmental management, Azerbaijan developed a digital regional atlas of natural disasters, and with respect to natural disaster mitigation it planned population protection measures. Azerbaijan was ranked last but one in the evaluation presented in the annual report prepared by the EU. The transformation process in this country has been slow and illusory in certain aspects. Nevertheless, the EU has continued its Eastern Partnership initiative activities, allocating between EUR 252,000 and 308,000 for transformations in Azerbaijan
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Effects of Ca2+, Mg2+, Na+, and K+ substitutions on the microstructure and electrical properties of GdCoO3 ceramics
PublicationGdCoO3-δ, Gd0.975Na0.025CoO3-δ, Gd0.98K0.02CoO3-δ, Gd0.98Ca0.02CoO3-δ, and GdCo0.99Mg0.01O3-δ ceramics were prepared via a solid-state reaction route. Among the dopants studied, substitution with Ca2+ slightly enhanced the densfication of GdCoO3 ceramics. All the lattice parameters of the doped ceramics were larger than those of pure GdCoO3-δ ceramic (a = 5.223 Å, b = 5.389 Å and c = 7.451 Å), and their cell volumes increased by...
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Charge Transport in High-Entropy Oxides
PublicationThis work presents the results of research on the transport properties of the high-entropy BaZr1/8Hf1/8Sn1/8Ti1/8Y1/8In1/8Sm1/8Yb1/8O3–x perovskite oxide with special focus on proton transport. The presented study is part of broader work in which we focus on multiple different chemical compositions with the cation number varying from 5 up to 12 (in B-sublattice). The presence of proton defects is analyzed with thermogravimetry,...
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RSS-Based DoA Estimation Using ESPAR Antenna for V2X Applications in 802.11p Frequency Band
PublicationIn this paper, we have proposed direction-of arrival (DoA) estimation of incoming signals for V2X applications in 802. 11p frequency band, based on recording of received signal strength (RSS) at electronically steerable parasitic array radiator (ESPAR) antenna's output port. The motivation of the work was to prove that ESPAR antenna used to increase connectivity and security in V2X communication can...
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DoA Estimation Using Reconfigurable Antennas in Millimiter-Wave Frequency 5G Systems
PublicationTo achieve low latency and high throughputs, future 5G systems will have to utilize complex antenna systems able to provide beamforming and direction-of-arrival (DoA) estimation capabilities. Most of the concepts available in the literature rely on analog or digital beamforming, which is well developed and can be used both at a base station and in a user terminal. However, in applications, in which...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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The geometry of free-standing titania nanotubes as a critical factor controlling their optical and photoelectrochemical performance
PublicationTitanium dioxide nanotubes are regarded as one of the most important functional materials and due to their unique electronic properties, chemical stability and photocorrosion resistance, they find applications in, for example, highly efficient photocatalysis or perovskite solar cells. Nevertheless, modification of TiO2 nanotubes is required to overcome their main drawback, i.e. large energy bandgap (>3.2 eV) limiting their ability...
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Dendron to Central Core S1–S1 and S2–Sn (n>1) Energy Transfers in Artificial Special Pairs Containing Dendrimers with Limited Numbers of Conformations
PublicationTwo dendrimers consisting of a cofacial free-base bisporphyrin held by a biphenylene spacer and functionalized with 4-benzeneoxomethane (5-(4-benzene)tri-10,15,20-(4-n-octylbenzene)zinc(II)porphyrin) using either five or six of the six available meso-positions, have been synthesized and characterized as models for the antenna effect in Photosystems I and II. The presence of the short linkers, -CH2O-, and long C8H17 soluble side...