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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Parallel implementation of background subtraction algorithms for real-time video processing on a supercomputer platform
PublicationResults of evaluation of the background subtraction algorithms implemented on a supercomputer platform in a parallel manner are presented in the paper. The aim of the work is to chose an algorithm, a number of threads and a task scheduling method, that together provide satisfactory accuracy and efficiency of a real-time processing of high resolution camera images, maintaining the cost of resources usage at a reasonable level. Two...
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Structural Heterogeneity Between EU15 and 12 New EU Members – the Obstacle to Lisbon Strategy Implementation
PublicationThe aim of this article is to identify diversity between the EU-15 and the New Members in their implementation of the Lisbon Strategy in the period 2000-2010. By analyzing a set of structural indicators, we aim to fill a gap in the literature: a lack of publications providing complex evaluation of the implementation of the Lisbon Strategy using measurable indicators. Given their suitability for international comparisons, we use...
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Typology of towns in the peripheries of Polish coastal regions: conclusions for urban policy
PublicationPeripheries means the land outside metropolitan areas. One of the main problemsin these areas is a lack of growth factors. Some towns can contribute to the developmentof these regions, because there are few such factors, and it is easier to create the newones, especially in urban policy.The subject of this paper is a typology of towns within the Polish peripheral coastalregions, limited to towns with more than 5 thousand inhabitants....
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Project-Based Collaborative Research and Training Roadmap for Manufacturing Based on Industry 4.0
PublicationThe importance of the economy being up to date with the latest developments, such as Industry 4.0, is more evident than ever before. Successful implementation of Industry 4.0 principles requires close cooperation of industry and state authorities with universities. A paradigm of such cooperation is described in this paper stemming from university partners with partly overlapping and partly complementary areas of expertise in manufacturing....
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A demand for innovation support in samll and medium-sized enterprises in the baltic sea region
Publicationthe aim of the expertise is to analyze the actual demand of smes from the baltic sea region for innovation support. the results of the conducted study can help formulate recommendations designed to increase innovation and competitiveness of smes in the baltic sea region in the future. research activities of this study include: the evaluation of innovation level of the baltic sea region enterprises (type and intensity of implemented...
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Novel analytical method for detection of orange juice adulteration based on ultra-fast gas chromatography
PublicationThe food authenticity assessment is an increasingly important issue in food quality and safety. The application of an electronic nose based on ultra-fast gas chromatography technique enables rapid analysis of the volatile compounds from food samples. Due to the fact that this technique provides chemical profiling of natural products, it can be a powerful tool for authentication in combination with chemometrics. In this article,...
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Three levels of fail-safe mode in MPI I/O NVRAM distributed cache
PublicationThe paper presents architecture and design of three versions for fail-safe data storage in a distributed cache using NVRAM in cluster nodes. In the first one, cache consistency is assured through additional buffering write requests. The second one is based on additional write log managers running on different nodes. The third one benefits from synchronization with a Parallel File System (PFS) for saving data into a new file which...
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The effect of anthropogenic activity on BTEX, NO2, SO2, and CO concentrations in urban air of the spa city of Sopot and medium-industrialized city of Tczew located in North Poland
PublicationThe major goal of the present study is to compare the air quality of two urban locations situated in Northern Poland – the spa City of Sopot and the medium-industrialized city of Tczew using chemometric methods. As a criterion for the assessment of atmospheric air quality, measurements of benzene, toluene, ethylbenzene and total xylenes were used (collected from atmospheric air using diffusion-type passive samplers) as well as...
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Information Retrieval in Wikipedia with Conceptual Directions
PublicationThe paper describes our algorithm used for retrieval of textual information from Wikipedia. The experiments show that the algorithm allows to improve typical evaluation measures of retrieval quality. The improvement of the retrieval results was achieved by two phase usage approach. In first the algorithm extends the set of content that has been indexed by the specified keywords and thus increases the Recall value. Then, using the...
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Remote communication in Scrum teams - a COVID-19 preventive measure or work time optimisation?
PublicationThe article presents the impact of remote work, resulting from the COVID-19 pandemic, on the functioning of Scrum teams. Attempts have been made to analyse the positive and negative aspects of remote work. The article also looks at the impact of remote work on the level of communication and efficiency of Scrum teams. For this purpose, the author conducted research on a sample of 40 organisations that declared to use Scrum methodology,...
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Unsupervised Learning for Biomechanical Data Using Self-organising Maps, an Approach for Temporomandibular Joint Analysis
PublicationWe proposed to apply a specific machine learning technique called Self-Organising Maps (SOM) to identify similarities in the performance of muscles around human temporomandibular joint (TMJ). The performance was assessed by measuring muscle activation with the use of surface electromyography (sEMG). SOM algorithm used in the study was able to find clusters of data in sEMG test results. The SOM analysis was based on processed sEMG...
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Chemometric Assessment and Best-Fit Function Modelling of the Toxic Potential of Selected Food Packaging Extracts
PublicationFood packaging materials constitute an ever more threatening environmental pollutant. This study examined options to specifically assess the ecotoxicity of packaged wastes, such as cans, subjected to various experimental treatments (in terms of extraction media, time of exposure, and temperature) that imitate several basic conditions of the process of food production. The extracts were studied for their ecotoxicity with bioluminescent...
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Assessment of Lipophilicity Indices Derived from Retention Behavior of Antioxidant Compounds in RP-HPLC
PublicationReverse phase high pressure liquid chromatography was employed in order to evaluate the lipophilicity of antioxidant compounds from different classes, such as phenolic acids, flavanones, flavanols, flavones, anthocyanins, stilbenes, xantonoids, and proanthocyanidins. The retention time of each compound was measured using five different HPLC columns: RP18 (LiChroCART, Purosphere RP-18e), C8 (Zorbax, Eclipse XDBC8), C16-Amide (Discovery...
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Characterization of home-made and regional fruit wines by evaluation of correlation between selected chemical parameters
PublicationSince the last decade of the 20th century, there has been rising interest in the production of fruit wines, as evidenced by the high number of published papers and books covering this matter. When aiming to produce quality fruit wines, it is essential to evaluate the analytical parameters of the beverage. In this context, there are a large number of analyses for the evaluation of wines and fruit wines. This article characterizes...
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Finger Vein Presentation Attack Detection Method Using a Hybridized Gray-Level Co-Occurrence Matrix Feature with Light-Gradient Boosting Machine Model
PublicationPresentation Attack Detection (PAD) is crucial in biometric finger vein recognition. The susceptibility of these systems to forged finger vein images is a significant challenge. Existing approaches to mitigate presentation attacks have computational complexity limitations and limited data availability. This study proposed a novel method for identifying presentation attacks in finger vein biometric systems. We have used optimal...
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Application of chemometric techniques in studies of toxicity of selected commercially available products for infants and children
PublicationThe goal of the present study is to assess the impact of the experimental conditions for extraction procedures (time of extraction, thermal treatment and type of extraction media) as applied to several baby and infant products checked for their possible ecotoxicological response when tested by various ecotoxicity tests(Microtox®, Ostracodtoxkit F™and Xenoscreen YES/YAS™). The systems under consideration are multidimensional by...
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Impact of dyes isomerization effect on the charge transfer phenomenon occurring on the dye/nanosemiconductor interface
PublicationThe present work aimed to find the answer how does the isomerization of the Ru based dyes affect the overall photon-to-current efficiency of the DSSCs and to explain the charge transfer phenomenon occurring on the dye/ nanosemiconductor interface. Therefore, electronic and optical properties of three bipyridine derivatives anchored on the TiO2 electrode were investigated by computational simulations based on quantum chemistry codes...
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Exploratory analysis and ranking of analytical procedures for short-chain chlorinated paraffins determination in environmental solid samples
PublicationShort-chain chlorinated paraffins are ones of the most recent chemical compounds that have been classified as persistent organic pollutants. They have various applications and are emitted to the environment. Despite the fact, that the content levels of these compounds in the environmental compartments should be monitored, there is still a lack of well-defined and validated analytical procedures, proposed or suggested by the national...
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Aggregation properties of some zirconium phosphate loaded with dirhenium(III) complexes
PublicationOne of the important areas of modern science is the selection of the right forms of drug delivery. Layered inorganic nanoparticles, such as zirconium phosphate, have proven themselves well in this area. The study of the properties of these systems and methods of their preparation makes it possible to determine a rational technology of their manufacture, storage conditions as well as suggest a possible mechanism of therapeutic action....
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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublicationThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Application of an Electronic Nose Instrument to Fast Classification of Polish Honey Types
PublicationThe paper presents practical utilization of an electronic nose prototype, based on the FIGARO semiconductor sensors, in fast classification of Polish honey types—acacia flower, linden flower, rape, buckwheat and honeydew ones. A set of thermostating modules of the prototype provided gradient temperature characteristics of barbotage-prepared gas mixtures and stable measurement conditions. Three chemometric data analysis methods...
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A Parallel MPI I/O Solution Supported by Byte-addressable Non-volatile RAM Distributed Cache
PublicationWhile many scientific, large-scale applications are data-intensive, fast and efficient I/O operations have become of key importance for HPC environments. We propose an MPI I/O extension based on in-system distributed cache with data located in Non-volatile Random Access Memory (NVRAM) available in each cluster node. The presented architecture makes effective use of NVRAM properties such as persistence and byte-level access behind...
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Typology of low developed non-metropolitan sub-regions in the European Union
PublicationThis paper shows a typology of 319 NUTS-3 sub-regions in the European Union. The selected sub-regions are non-metropolitan sub-regions, whose gross domestic product per capita in 2011 was below 75% of the EU average. The objective of this typology was to recognize diversity in the examined sub-regions as a starting point for the selection of areas for future comparative research. The typology takes into account 24 variables related...
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A review on carbon storage via mineral carbonation: Bibliometric analysis, research advances, challenge, and perspectives
PublicationMineral carbonation as a way of carbon storage has received a particular attention in the reduction of carbon dioxide (CO2) emission . This work gives a comprehensive description of the research trends and hotspots in the field of mineral carbonation for carbon storage based on bibliometric analysis. A total of 1507 articles were collected from the Web of Science database from 2010 to 2022 and analyzed in details, using a Citepace...
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Adaptive system for recognition of sounds indicating threats to security of people and property employing parallel processing of audio data streams
PublicationA system for recognition of threatening acoustic events employing parallel processing on a supercomputing cluster is featured. The methods for detection, parameterization and classication of acoustic events are introduced. The recognition engine is based onthreshold-based detection with adaptive threshold and Support Vector Machine classifcation. Spectral, temporal and mel-frequency descriptors are used as signal features. The...
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All-gather Algorithms Resilient to Imbalanced Process Arrival Patterns
PublicationTwo novel algorithms for the all-gather operation resilient to imbalanced process arrival patterns (PATs) are presented. The first one, Background Disseminated Ring (BDR), is based on the regular parallel ring algorithm often supplied in MPI implementations and exploits an auxiliary background thread for early data exchange from faster processes to accelerate the performed all-gather operation. The other algorithm, Background Sorted...
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A solvent selection guide based on chemometrics and multicriteria decision analysis
PublicationThe selection of suitable solvents is a crucially important subject in a wide range of chemical processes. This study presents a solvent selection guide where 151 solvents were assessed, including a significant number of recently reported bio-based solvents. The assessment procedure involves grouping of solvents according to their physicochemical parameters and ranking within clusters according to their toxicological and hazard...
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Chlorinated solvents in a petrochemical wastewater treatment plant: Anassessment of their removal using self-organising maps
PublicationThe self-organising map approach was used to assess the efficiency of chlorinated solvent removal frompetrochemical wastewater in a refinery wastewater treatment plant. Chlorinated solvents and inorganicanions (11 variables) were determined in 72 wastewater samples, collected from three different purificationstreams. The classification of variables identified technical solvents, brine from oil desalting andrunoff sulphates as pollution...
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Peripheral industrial NUTS 3 sub-regions in the European Union – identification and typology
PublicationA common phenomenon of development is the big difference in its levels, especially between metropolitan and non-metropolitan areas. Non-metropolitan areas are also very different. In some of them, industry plays a big role. European Union’s NUTS 3 non-metropolitan low developed sub-regions, whose gross domestic product per capita in 2011 was below 75% of the EU average, were the subject of research. It is based on the data and...
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Personalized nutrition in ageing society: redox control of major-age related diseases through the NutRedOx Network (COST Action CA16112)
PublicationA healthy ageing process is important when it is considered that one-third of the population of Europe is already over 50 years old, although there are regional variations. This proportion is likely to increase in the future, and maintenance of vitality at an older age is not only an important measure of the quality of life but also key to participation and productivity. So, the binomial “nutrition and ageing” has different aspects...
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Financial Markets and Bankruptcy Systems: Is there a Relationship?
PublicationPurpose: Filling the cognitive gap in the theory of ex-post transaction costs, i.e., at the stage of enforcing market transactions by examining the relationship between friendliness/severity of the bankruptcy and restructuring law towards debtors, the level of development of financial markets, the effectiveness of the judicial system and the rate of debt recovery. Design/Methodology/Approach: In the research, the following methods...
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FTIR, Raman spectroscopy and HT-XRD in compatibility study between naproxen and excipients
PublicationDetection of incompatibility between an active pharmaceutical ingredient (API) and excipients, including the selection of the most biopharmaceutical advantageous excipients is extremely important in the pre-formulation process of developing a solid dosage form technology. Therefore, having fast and reliable methods for identifying incompatibility is fundamental in pharmaceutical technology. For this purpose, combined Fourier transform...
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MERPSYS: An environment for simulation of parallel application execution on large scale HPC systems
PublicationIn this paper we present a new environment called MERPSYS that allows simulation of parallel application execution time on cluster-based systems. The environment offers a modeling application using the Java language extended with methods representing message passing type communication routines. It also offers a graphical interface for building a system model that incorporates various hardware components such as CPUs, GPUs, interconnects...
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A nosocomial outbreak of Candida parapsilosis in southern Sweden verified by genotyping
PublicationIn a haematology ward, Candida parapsilosis was found in blood cultures from 4 patients within a month. As C. parapsilosis is known to have a restricted genetic diversity, a combined methodological approach was adopted to establish a possible epidemiological relationship among the isolates (n = 9). Multilocus sequence typing and random amplified polymorphic DNA analysis suggested a clonal origin of the isolates. The clonal origin...
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Capillary gas chromatography using a -cyclodextrin forenantiomeric separation of methylamphetamine, its precursors andchloro intermediates after optimization of the derivatization reaction
PublicationtThe enantiomeric ratio of methylamphetamine (MAMP) is closely related to the optical activity of precur-sors and reagents used for the synthesis and this knowledge can provide useful information concerningthe origins and synthetic methods used for illicit manufacture. The information can be utilized for reg-ulation of the precursors and investigation of the manufacturing sources but this requires analyticalprocedures to determine...
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Ultrasensitive electrochemical determination of the cancer biomarker protein sPD-L1 based on a BMS-8-modified gold electrode
PublicationThis work describes the modification of a gold electrode with the BMS-8 compound that interacts with the Programmed Death-Ligand 1 (PD-L1), an immune checkpoint protein. The results show that we can confirm the presence of the sPD-L1 in the concentration range of 10−18 to 10−8 M using electrochemical impedance spectroscopy (EIS) with a limit of detection (LOD) of 1.87 × 10−14 M for PD-L1 (S/N = 3.3) and at a concentration of 10−14...
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Mineral Composition of Dietary Supplements-Analytical and Chemometric Approach
PublicationThere is a lack of data on the actual composition and effectiveness of beetroot-based dietary supplements. The research aimed to determine the profile of 22 elements (Na, K, Ca, Mg, P, Fe, As, Se, Zn, Cu, Ag, Co, Ni, Mo, Al, Mn, Sr, Cr, Ba, Li, Pb, Cd) in beetroot and its supplements by the microwave plasma atomic emission spectrometry (MP-AES) method. The analytical procedure was optimised and validated. The composition of both...
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Long Distance Geographically Distributed InfiniBand Based Computing
PublicationCollaboration between multiple computing centres, referred as federated computing is becom- ing important pillar of High Performance Computing (HPC) and will be one of its key components in the future. To test technical possibilities of future collaboration using 100 Gb optic fiber link (Connection was 900 km in length with 9 ms RTT time) we prepared two scenarios of operation. In the first one, Interdisciplinary Centre for Mathematical...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Multivariate Statistical Approach for Nephrines in Womenwith Obesity
PublicationCatecholamines are physiological regulators of carbohydrate and lipid metabolism during stress, but their chronic influence on metabolic changes in obese patients is still not clarified. The present study aimed to establish the associations between the catecholamine metabolites and metabolic syndrome (MS) components in obese women as well as to reveal the possible hidden subgroups of patients through hierarchical cluster analysis...
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Workers, Firms and Task Heterogeneity in International Trade Analysis: An Example of Wage Effects of Trade Within GVC.
PublicationObjective: The main aim of this article is to present how the heterogeneity of workers, firms, and tasks can be incorporated into empirical international trade analysis. In particular, we provide an empirical example in which we aim to quantify the reliance on foreign value added (FVA) within Global Value Chains (GVC) on wages. Research Design & Methods: We estimate a Mincerian wage model augmented with a measure of foreign value...
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Distributed System For Noise Threat Evaluation Based On Psychoacoustic Measurements
PublicationAn innovative system designed for the continuous monitoring of acoustic climate of urban areas was presentedin the paper. The assessment of environmental threats is performed using online data, acquired through a grid ofengineered monitoring stations collecting comprehensive information about the acoustic climate of urban areas.The grid of proposed devices provides valuable data for the purpose of long and short time acoustic climateanalysis....
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Chemical variability of Rhododendron tomentosum (Ledum palustre) essential oils and their pro-apoptotic effect on lymphocytes and rheumatoid arthritis synoviocytes
PublicationRhododendron tomentosum (Ledum palustre) is an aromatic plant traditionally used for alleviating rheumatic complaints which makes it a potential candidate for a natural drug in rheumatoid arthritis (RA) treatment. However, the effects of plants’ volatiles on apoptosis of synovial fibroblasts and infiltrating leucocytes of RA synovia, have not been reported. Volatile fraction of R. tomentosum is chemically variable and chemotypes...
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Monitoring strategy for industrially contaminated rivers - A study of all year round behaviour of Klodnica river catchment, upper Silesia, Poland
PublicationThe study was undertaken to thoroughly characterise the contamination of water in industrially influenced river Klodnica, in order to explore monitoring strategies in case of limited analytical capacity. Statistical analysis undertaken after a short study was found to be helpful in reducing monitoring efforts in the future.Klodnica river is located within area of dominating coal mining, metallurgy, and additionally being influenced...
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Characterisation of Escherichia coli isolates from the blood of haematological adult patients with bacteraemia: translocation from gut to blood requires the cooperation of multiple virulence factors
PublicationThe aim of the study was to investigate whether there are unique pathotypes of Escherichia coli capable of transmission from the gastrointestinal tract to the vascular bed. The study included E. coli strains isolated from clinical materials collected from 115 patients suffering from haematologic malignancies diagnosed with bacteraemia. The genotyping techniques established that 89 E. coli isolates from the blood had the same genotype...
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The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
PublicationWe present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH 2 Cl 2 , with absolute cross sections determined for the full 5.8–10.8 eV energy-range. The calculations on the vertical excitation energies and oscillator strengths were performed using the equation-of-motion coupled cluster method, restricted to the single and double excitations level (EOM-CCSD), and...
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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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Collision‐Aware Routing Using Multi‐Objective Seagull Optimization Algorithm for WSN‐Based IoT
PublicationIn recent trends, wireless sensor networks (WSNs) have become popular because of their cost, simple structure, reliability, and developments in the communication field. The Internet of Things (IoT) refers to the interconnection of everyday objects and sharing of information through the Internet. Congestion in networks leads to transmission delays and packet loss and causes wastage of time and energy on recovery. The routing protocols...
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Seasonal and spatial differences in metal and metalloid concentrations in the snow cover of Hansbreen, Svalbard
PublicationMetals and metalloids in snow on glaciers, depending on the season of deposition, may come from various sources: local rock dust (erosion of the geological substratum), marine aerosol, local human activity (e.g. fuel combustion, waste incineration) and long-range atmospheric transport. Hansbreen glacier, located close to the Polish Polar Station in Svalbard, is a perfect site to study metals and metalloids: it has complex geological...