Search
Filters
total: 1372
-
Catalog
displaying 1000 best results Help
Search results for: POSITRON MOLECULE INTERACTION
-
Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublicationDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
-
Electron scattering cross sections for 1-pentene, H2C=CH-(CH2)2CH3, molecules
PublicationCross sections, both experimental and theoretical, are reported for electron scattering from 1-pentene (C5H10) molecules. Absolute grand-total cross sections (TCSs) were measured at electron impact energies ranging from 1 to 300 eV, using a linear electron-transmission technique. The dominant behaviour of the experimental TCS energy function is a distinct asymmetric enhancement with the maximum located around 6.5 eV. Discernible...
-
Endohedral gallide cluster superconductors and superconductivity in ReGa5
PublicationWe present transition metal-embedded (T@Gan) endohedral Ga clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Gan endohedral cluster systems, Mo8Ga41, Mo6Ga31, Rh2Ga9, and Ir2 Ga9 are all previously known superconductors. The well-known exotic superconductor...
-
Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers
PublicationThe reaction between Zn(NO3)2*6H2O or Zn(CH3COO)2*2H2O and isophthalic acid (1,3-H2bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H2O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn2(1,3-bdc)2(Hbzim)2] (1) and [Zn2(1,3-bdc)(bzim)2] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2)...
-
Photocatalytical properties of maze-like MoO3 microstructures prepared by anodization of Mo plate
PublicationIn this work, we present a simple method of the formation of MoO3 microstructures via an electrochemical anodization of Mo plate carried out under varied conditions. The morphology, composition and structure of samples were investigated by SEM, EDX, XRD and Raman spectroscopy. The band gap energy was estimated using the Kubelka–Munk function and was found to be 2.87 eV. Finally, the photocatalytic activities of MoO3 samples were...
-
Nitric Oxide-Dependent Pathways as Critical Factors in the Consequences and Recovery after Brain Ischemic Hypoxia
PublicationBrain ischemia is one of the leading causes of disability and mortality worldwide. Nitric oxide (NO), a molecule that is involved in the regulation of proper blood flow, vasodilation, neuronal and glial activity constitutes the crucial factor that contributes to the development of pathological changes after stroke. One of the early consequences of a sudden interruption in the cerebral blood flow is the massive production of reactive...
-
Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
-
Simulations of flows in the coastal zone of the Baltic Sea
Open Research DataThe study area is located in the Southern Baltic, within Polish Marine Areas, adjacent to the coastline in the vicinity of Lubiatowo village, where The Coastal Research Station (CRS) – a field laboratory of the Institute of Hydro-Engineering of the Polish Academy of Sciences (IBW PAN) –is situated. The numerical reconstruction of the coastal flow was...
-
AeroSense Measurements: Wind Tunnel EPFL
Open Research DataData from wind tunnel tests of Aerosesne measurement system installed on NACA63418 at EPFL wind tunnel.
-
Fingerprint structure studies with semi-contact AFM
Open Research DataThe work [1] presents many, sometimes even surprising examples of the use of atomic force microscopy in modern forensics. Some of them are projectile tests using the characteristic scratch patterns created by the firing pin on the primer. There are more and more suggestions in the literature for the use of atomic force microscopy in dactyloscopy [2]....
-
The Method of a Two-Level Text-Meaning Similarity Approximation of the Customers’ Opinions
PublicationThe method of two-level text-meaning similarity approximation, consisting in the implementation of the classification of the stages of text opinions of customers and identifying their rank quality level was developed. Proposed and proved the significance of major hypotheses, put as the basis of the developed methodology, notably about the significance of suggestions about the existence of analogies between mathematical bases of...
-
MONITORING SYSTEM OF THE ROAD EMBANKMENT
PublicationThe paper presents the analysis of the monitoring system of the embankment supported on concrete columns and overlaid by a load transfer platform with the embedded steel grid. This field investigation was to study the complex interaction among the columns, the load transfer platform layer, and steel grid via in situ measurements during erection and live loading of the embankment. The study was focused on the behaviour of steel...
-
Gaze-tracking based audio-visual correlation analysis employing quality of experience methodology
PublicationThis paper investigates a new approach to audio-visual correlation assessment based on the gaze-tracking system developed at the Multimedia Systems Department (MSD) of Gdansk University of Technology (GUT). The gaze-tracking methodology, having roots in Human-Computer Interaction borrows the relevance feedback through gaze-tracking and applies it to the new area of interests, which is Quality of Experience. Results of subjective...
-
Effect of Amino Acids and Sodium Chloride on d-Sorbitol in Aqueous Solutions at Different Temperatures: Volumetric and Acoustic Approach
PublicationApparent molar volumes and apparent molar compressibilities for d-sorbitol in (0.05, 0.1, 0.2 and 0.3) mol·kg−1 aqueous solutions of l-alanine, l-cysteine and l-histidine and NaCl have been determined from measurements of solution density at T = (288.15, 298.15, 308.15 and 318.15) K and sound velocity at T = 298.15 K, as a function of the concentration of the sugar alcohol. The data were used to obtain the limiting apparent molar...
-
Effect of soil on the capacity of viscous dampers between adjacent buildings
PublicationThis study investigated the seismic pounding of two adjacent buildings considering soil–structure interaction (SSI). A comprehensive parametric study of buildings with different heights was performed to reveal the pounding-involved behaviour considering the soil effect. Wavelet transform has been conducted to gain insight into the differences in the frequency contents of the impact forces between fixed- and flexible-base adjacent...
-
Badania teoretyczne i doświadczalne rozkładu temperatur w hydrodynamicznym łożysku wzdłużnym
PublicationW referacie zaprezentowano przykładowe wyniki obliczeń uzyskane z wykorzystaniem rozwijanej w Politechnice Gdańskiej nowej metody oceny własności hydrodynamicznych łożysk wzdłużnych. Bazuje ona na wykorzystaniu techniki automatycznej wymiany informacji pomiędzy uwzględnianymi w analizach problemów obliczeń łożyskowych obszarami zadania tj. płynowym i strukturalnym, wykorzystując w tym celu dostępne programy obliczeniowe MES (technika...
-
MOBILITY OF SHALE DRILL CUTTINGS CONSTITUENTS
PublicationThis study focuses on the abundance and mobility of metals and trace elements from shale drill cuttings into the water, being the main component of hydraulic fracturing fluid. The relationship between composition of the shale rock and the potential element release during standard water-based leaching tests was characterized by means of X-Ray Fluorescence spectroscopy (XRF). The XRF analysis confirmed the assumption of shales constituents...
-
Hybrid model of geared rotor system
PublicationIn the paper a hybrid model of a geared multirotor system has been developed. The model is obtained by application of both the modal decomposition methodology and the spatial discretization method. Reduced modal model was constructed for the system without gyroscopic and damping effects. The gyroscopic interaction, damping and other phenomena which are difficult to include in the modal approach were modeled by application of simply...
-
Directed electromagnetic pulse dynamics: projecting operators method
PublicationIn this article, we consider a one-dimensional model of electromagnetic pulse propagation in isotropic media, takinginto account a nonlinearity of the third order. We introduce a method for Maxwell's equation transformation on thebasis of a complete set of projecting operators. The operators correspond to wave dispersion branches including thedirection of propagation. As the simplest result of applying the method, we derive a system...
-
Logistics of Transnational Corporations as the Basis of Cooperation Between Ukraine and EU (for Poland Example)
PublicationThe article describes the scientific and theoretical basis for the organization of logistics management of modern international corporations, owning by assets in mining and metallurgical business in Ukraine and Poland; it had been analyzed the influence of transfer pricing mechanism as one of the main factors affecting on the efficiency of the organization of supply chain of resources (Ukrainian semi-finished goods) to ensure uninterrupted...
-
Investigation of photothermolysis therapy of human skin diseases using optical phantoms
PublicationDermatological diseases, such as neurofibroma (Recklinghausen disease) or hemangiomas can be efficiently treated using photothermolysis from laser irradiation. We have utilized a developed 975 nm fiber diode laser as a low-cost alternative over common Nd:YAG lasers. This paper describes the investigations of interaction of 975 nm diode laser radiation-pulses with optical skin phantoms which were designed and manufactured in our...
-
Microstructure and residual stresses in surface coatings with PTFE reservoirs
PublicationThe paper presents the results of experimental study into the microstructure and changes in residual stresses resulting from sliding and rolling/sliding loaded interaction between metallic surface coatings with embedded PTFE reservoirs and various counter faces. It was found that before testing surface coatings had compressive residual stresses. Molybdenum coating with all types of PTFE reservoirs displayed, as a result of testing,...
-
Structure and evolution of the 4-helix bundle domain of Zuotin, a J-domain protein co-chaperone of Hsp70
PublicationThe J-domain protein Zuotin is a multi-domain eukaryotic Hsp70 co-chaperone. Though it is primarily ribosome-associated, positioned at the exit of the 60S subunit tunnel where it promotes folding of nascent polypeptide chains, Zuotin also has off-ribosome functions. Domains of Zuotin needed for 60S association and interaction with Hsp70 are conserved in eukaryotes. However, whether the 4-helix bundle (4HB) domain is conserved remains...
-
Nutrient transport and acquisition by diatom chains in a moving fluid
PublicationThe role of fluid motion in delivery of nutrients to phytoplankton cells is a fundamental question in biological and chemical oceanography. In the study of mass transfer to phytoplankton, diatoms are of particular interest. They are non-motile, are often the most abundant components in aggregates and often form chains, so they are the ones expected to benefit most from enhancement of nutrient flux due to dissipating turbulence....
-
Challenges in Observing the Emotions of Children with Autism Interacting with a Social Robot
PublicationThis paper concerns the methodology of multi-modal data acquisition in observing emotions experienced by children with autism while they interact with a social robot. As robot-enhanced therapy gains more and more attention and proved to be effective in autism, such observations might influence the future development and use of such technologies. The paper is based on an observational study of child-robot interaction, during which...
-
Corporate social responsibility and forward default risk under firm and industry heterogeneity
PublicationObjective: This study aims to evaluate the impact of corporate social responsibility on forward default risk (FDR) under the setting of firm and industry heterogeneity. Research Design & Methods: This study evaluated the impact of corporate social responsibility (CSR) on FDR using the data of 497 companies from 2007-2021 in the S&P 500 index, taking into account firm and industry heterogeneity aspects. This study utilized instrumental...
-
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...
-
Analiza drgań przewodu jezdnego sieci trakcyjnej w aspekcie oceny jej stanu technicznego.
PublicationGórna sieć trakcyjna jest nadal najefektywniejszym sposobem zasilania kolejowych pojazdów elektrycznych. Sieć jezdna nie ma możliwości technicznych redundancji, co wymaga okresowej oceny stanu technicznego w celu zapewnienia prawidłowej współpracy z odbierakami prądu pojazdów. W artykule przedstawiono aspekty oceny stanu technicznego górnej sieci trakcyjnej na podstawie modelowania matematycznego i wybranych badań laboratoryjnych....
-
Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
-
Fatty acyl benzamido antibacterials based on inhibition of DnaK-catalyzed protein folding
PublicationWe have reported that the hsp70 chaperone DnaK from Escherichia coli might assist protein folding by catalyzing the cis/trans isomerization of secondary amide peptide bonds in unfolded or partially folded proteins. In this study a series of fatty acylated benzamido inhibitors of the cis/trans isomerase activity of DnaK was developed and tested for antibacterial effects in E. coli MC4100 cells. Nα-[Tetradecanoyl-(4-aminomethylbenzoyl)]-l-asparagine...
-
Preparation and Characterization of Indomethacin Supramolecular Systems with β-Cyclodextrin in Order to Estimate Photostability Improvement
PublicationCyclodextrins have found wide application in contemporary chemistry, pharmacy andmedicine. Because of their unique properties, cyclodextrins are constantly used in research on solubility or stability improvement, as well as other physicochemical properties of medicinal substances. Indomethacin (IND) is a photolabile molecule that also attracts the interest of researchers due to its therapeutic potential and the need to...
-
SiMiSnoRNA: Collection of siRNA, miRNA, and snoRNA database for RNA Interference
PublicationObjective:The discovery of sequence specific gene silencing which occurs due to the presence of double-stranded RNAs has considerable impact on biology, revealing an unknown level of regulation of gene expression. This process is known as RNA interference (RNAi) or RNA silencing in which RNA molecules inhibit gene expression, typically by causing the destruction of specific mRNA molecule. Two types of small RNA molecules - small...
-
3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublicationIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
-
Crystal structures of aminotransferases Aro8 and Aro9 from Candida albicans and structural insights into their properties
PublicationAminotransferases catalyze reversibly the transamination reaction by a ping-pong bi-bi mechanism with pyridoxal 5′-phosphate (PLP) as a cofactor. Various aminotransferases acting on a range of substrates have been reported. Aromatic transaminases are able to catalyze the transamination reaction with both aromatic and acidic substrates. Two aminotransferases from C. albicans, Aro8p and Aro9p, have been identified recently, exhibiting...
-
Anticancer Imidazoacridinone C-1311 is Effective in Androgen-Dependent and Androgen-Independent Prostate Cancer Cells
PublicationAndrogen receptor (AR) plays a crutial role in prostate cancer (PCa) development and metastasis. Here, we reported potent anti-PCa activity of a small molecule imidazoacridinone C-1311. In AR-positive PCa cells, C-1311 was found to inhibit the transcriptional activity of AR uncovering a novel mechanism that may be relevant for its anticancer effect. Mechanistically, C-1311 decreased AR binding to prostate-specific antigen (PSA)...
-
Towards Knowledge Formalization and Sharing in a Cognitive Vision Platform for Hazard Control (CVP-HC)
PublicationHazards are present in all workplaces and can result in serious injuries, short and long-term illnesses, or death. In this context, management of safety is essential to ensure the occupational health of workers. Aiming to assist the safety manage-ment process, especially in industrial environments, a Cognitive Vision Platform for Hazard Control (CVP-HC) has been proposed. The CVP-HC is a scalable yet adaptable system capable of...
-
Business Sentiment Analysis. Concept and Method for Perceived Anticipated Effort Identification
PublicationRepresenting a valuable human-computer interaction interface, Sentiment Analysis (SA) is applied to a wide range of problems. In the present paper, the researchers introduce a novel concept of Business Sentiment (BS) as a measurement of a Perceived Anticipated Effort (PAE) in the context of business processes (BPs). BS is considered as an emotional component of BP task contextual complexity perceived by a process worker after reading...
-
Applications for investigating therapy progress of autistic children
PublicationThe paper regards supporting behavioral therapy of autistic children with mobile applications, specifically applied for measuring the child’s progress. A family of five applications is presented, that was developed as an investigation tool within the project aimed at automation of therapy progress monitoring. The applications were already tested with children with autism spectrum disorder. Hereby we analyse children’ experience...
-
Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublicationThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
-
Novel inorganic xerogels doped with CaWO 4 :xDy: Synthesis, characterization and luminescence properties
PublicationA series of novel phosphors based on silica xerogel doped with CaWO4:xDy(III) with various concentration of dysprosium ion was synthesized over a temperature of 800 C. The thermal analysis, XRD measurement and spectroscopic investigations of these materials are presented in this study. Steady state luminescence, luminescence excitation spectra as well as emission spectra have been measured. Under the ultraviolet light, the prepared...
-
Automatic analysis of the aggressive behavior of laboratory animals using thermal video processing
PublicationThe bite detection is very important but difficult element of the social interaction analysis. Standard observation methods like human observer or a camcorder of visible light frequencies fail in this case. However, it is possible to discern cooler spots on the rodent's body that appear after body contact with another individual, and vanish after short time. These spots are assumed to be a saliva trace left on fur after bite. In...
-
Student model representation for pedagogical virtual mentors
PublicationThe paper concerns technological aspects of virtual mentors construction, especially concentrating on the student model representation. The article distinguishes several types of information that is gathered by the pedagogical agents and other educational platforms, including student knowledge model, student progress tracking, interaction process patterns and learner preferences. A set of technologies used for the student model...
-
Searching of the buried objects into the sea bottom by means of nonlinear acouctic methods
PublicationThe main goal of this paper is to introduce the methodology of preparing the area for investigations that will be carried out at the sea. As the first step there is recognition of the basic method both in the theory as well as experimental investigation. There were taken into account the nonlinear methods. These ones are very promising methods that have very interesting features, very convenient for examinations of the seabed structure....
-
Programmed metalloporphyrins for self-assembly within light-harvesting stacks: 5,15-dicyano-10,20-bis(3,5-di-tert-butylphenyl)-porphyrinato zinc(II) and its push-pull 15-N,N-dialkylamino-5-cyano congeners obtained by a facile direct amination.
PublicationThe title dicyano compound was synthesized via cyanation and it self-assembles in nonpolar solvents giving red-shifted and broad absorption maxima just as the bacteriochlorophylls which are encountered in the light-harvesting organelles of early photosynthetic bacteria. In the crystal, stacks are formed through a hierarchic combination of π-stacking and a CNZn electrostatic interaction. Push−pull 15-N,N-dialkylamino-5-cyano congeners...
-
Trust and electoral technologies throughout the election cycle: Comparing the USA, Netherlands, Poland, and Kenya
PublicationTechnology and election organization are increasingly intertwined, encompassing voting systems and supporting infrastructure. This interaction puts at the spotlight aspects related to trust and public confidence, fuelled by threat actors from actors aiming to disrupt electoral integrity using publicized attacks and disinformation campaigns against the use of such technologies. In the literature, there is still a lack of a cohesive,...
-
Review—Advances in Rechargeable Lithium-Ion Batteries Utilizing Polyoxometalate-Functionalized Nanocarbon Materials
PublicationPolyoxometalates (POMs) are inorganic nanoclusters that consist of oxygen and transition metals. These nanoclusters serve as excellent precursors for creating electrode materials that contain transition metals. Additionally, the interaction between POMs and carbon substrates produces positive synergistic effects. There has been considerable attention on employing POMs and carbon nanostructures (for example carbon nanotubes, graphene,...
-
Ultrahigh Quantum Efficiency Near-Infrared-II Emission Achieved by Cr3+ Clusters to Ni2+ Energy Transfer
PublicationIncreasing demand for near-infrared-II (NIR-II) light sources requires improved NIR-II phosphors. We present a series of phosphors codoped with Cr3+ and Ni2+ that possess NIRII emission with an unprecedented internal quantum efficiency (IQE) of 97.4%. Our study reveals an energy transfer mechanism involving clusters of Cr3+ where luminescent centers are closely matched in energy and where the Ni2+ emission intensity can be tuned...
-
The role of low-energy electrons in the charging process of LISA test masses
PublicationThe estimate of the total electron yield is fundamental for our understanding of the test-mass charging associated with cosmic rays in the Laser Interferometer Space Antenna (LISA) Pathfinder mission and in the forthcoming gravitational wave observatory LISA. To unveil the role of low energy electrons in this process owing to galactic and solar energetic particle events, in this work we study the interaction of keV and sub-keV...
-
A modelling approach to the transport support for the harvesting and transportation complex under uncertain conditions
PublicationThe article proposes a modelling approach based on structural and parametric identification of the transport support of the harvesting and transportation complex. The efficiency and effectiveness of the proposed methods of structural and parametric identification for the development of a system for harvesting and transportation complex operation has been proved. A mathematical model based on fuzzy logic has been developed. It reflects...
-
Quantum security and theory of decoherence
PublicationWe sketch a relation between two crucial, yet independent, fields in quantum information research, viz. quantum decoherence and quantum cryptography. We investigate here how the standard cryptographic assumption of shielded laboratory, stating that data generated by a secure quantum device remain private unless explicitly published, is disturbed by the einselection mechanism of quantum Darwinism explaining the measurement process...