Kazimierz Wielki University in Bydgoszcz

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms.

Although microsatellites are a very efficient tool for many population genetics applications, they may occasionally produce "null" alleles, which, when present in high proportion, may affect estimates of key parameters such as inbreeding and relatedness coefficients or measures of genetic differentiation. In order to account for the presence of null alleles, it is first necessary to estimate their frequency within studied populations. However, the commonly used null allele frequency estimators are not of general applicability because they can produce upwardly biased estimates when a population under study experiences some inbreeding. In such a case, 2 formerly described approaches, population inbreeding model and individual inbreeding model, can be applied for simultaneous estimation of null allele frequencies and of the inbreeding coefficient. In this study, we demonstrate the properties and utility of these 2 methods and show that they outperform the commonly used approaches in the estimation of null allele frequencies based on genotypic data. The methods are applied to empirical data from a natural population of European beech (Fagus sylvatica L.), and results are briefly discussed. The methods presented in this paper are implemented in the Windows-based user-friendly INEST computer program (available free of charge at http://genetyka.ukw.edu.pl/INEst10_setup.exe).

Mycotoxins are secondary metabolites of filamentous fungi and represent one of the most common groups of food contaminants with low molecular weight. These toxins are considered common and can affect the food chain at various stages of production, harvesting, storage and processing. Zearalenone is one of over 400 detected mycotoxins and produced by fungi of the genus Fusarium; it mainly has estrogenic effects on various organisms. Contaminated products can lead to huge economic losses and pose risks to animals and humans. In this review, we systemize information on zearalenone and its major metabolites.

Purpose: The main purpose of this paper is the analysis of the most common methods for the calculation of the surface free energy (SFE) of solids, utilising the results of the contact angle measurements. The calculation deals also with the SFE at the interface, especially that at the surface of polymers and polymeric materials. The survey has been meant to ease the understanding of physical processes occurring at the solid-liquid interface and to help to find proper measuring methods with respect to various physical systems. Design/methodology/approach: The presented analysis has been based on the papers of the fundamental nature as well as on the specialised literature reports. The results of the experimental and theoretical studies of the author of this article are also considered. Findings: Different assumptions have been made in the individual methods for calculating the SFE of polymeric materials. Thus, the SFE values for a given material, obtained by various methods and with use of different measuring liquids, are not consistent. The method for the calculation of the SFE of porous or granulated materials, powders, and fibres, in which the Washburn equation is utilised, is very useful in practice. Currently, there is no appropriate alternative to this method. Research limitations/implications: The method for calculating the SFE with use of the equation of state requires further investigation, both experimental and theoretical. Further studies on the phenomena associated with penetration of the measuring liquids into the bulk of an examined material and on the relevant changes concerning this material, including the changes in its SFE, have also to be carried out. Practical implications: The presented results of the investigations may be applied in optimisation of the current and derivation of the new methods for calculating the SFE of solids and liquids, including mainly the SFE of polymers in the solid state. Originality/value: Because of differences in the assumptions made in most of the methods for the SFE calculation and of differences in the interactions between the individual measuring liquids and the examined material, the SFE values for various polymer materials may be compared with one another only when the contact angle measurements have been made using the same measuring liquids and when the SFE calculations have been performed by the same method.

There is growing evidence of the importance of extramatrical mycelium (EMM) of mycorrhizal fungi in carbon (C) cycling in ecosystems. However, our understanding has until recently been mainly based on laboratory experiments, and knowledge of such basic parameters as variations in mycelial production, standing biomass and turnover as well as the regulatory mechanisms behind such variations in forest soils is limited. Presently, the production of EMM by ectomycorrhizal (EM) fungi has been

Over the last few decades, the Brain-Computer Interfaces have been gradually making their way to the epicenter of scientific interest. Many scientists from all around the world have contributed to the state of the art in this scientific domain by developing numerous tools and methods for brain signal acquisition and processing. Such a spectacular progress would not be achievable without accompanying technological development to equip the researchers with the proper devices providing what is absolutely necessary for any kind of discovery as the core of every analysis: the data reflecting the brain activity. The common effort has resulted in pushing the whole domain to the point where the communication between a human being and the external world through BCI interfaces is no longer science fiction but nowadays reality. In this work we present the most relevant aspects of the BCIs and all the milestones that have been made over nearly 50-year history of this research domain. We mention people who were pioneers in this area as well as we highlight all the technological and methodological advances that have transformed something available and understandable by a very few into something that has a potential to be a breathtaking change for so many. Aiming to fully understand how the human brain works is a very ambitious goal and it will surely take time to succeed. However, even that fraction of what has already been determined is sufficient e.g., to allow impaired people to regain control on their lives and significantly improve its quality. The more is discovered in this domain, the more benefit for all of us this can potentially bring.

Mycorrhizal fungi constitute a considerable sink for carbon in most ecosystems. This carbon is used for building extensive mycelial networks in the soil as well as for metabolic activity related to nutrient uptake. A number of methods have been developed recently to quantify production, standing biomass and turnover of extramatrical mycorrhizal mycelia (EMM) in the field. These methods include minirhizotrons, in-growth mesh bags and cores, and indirect measurements of EMM based on classification of ectomycorrhizal fungi into exploration types. Here we review the state of the art of this methodology and discuss how it can be developed and applied most effectively in the field. Furthermore, we also discuss different ways to quantify fungal biomass based on biomarkers such as chitin, ergosterol and PLFAs, as well as molecular methods, such as qPCR. The evidence thus far indicates that mycorrhizal fungi are key components of microbial biomass in many ecosystems. We highlight the need to extend the application of current methods to focus on a greater range of habitats and mycorrhizal types enabling incorporation of mycorrhizal fungal biomass and turnover into biogeochemical cycling models.

Abstract Raman spectroscopy is a most often used standard technique for characterization of different carbon materials. In this work we present the Raman spectra of polycrystalline diamond layers of different quality, synthesized by Hot Filament Chemical Vapor Deposition method (HF CVD). We show how to use Raman spectroscopy for the analysis of the Raman bands to determine the structure of diamond films as well as the structure of amorphous carbon admixture. Raman spectroscopy has become an important technique for the analysis of CVD diamond films. The first-order diamond Raman peak at ca. 1332 cm −1 is an unambiguous evidence for the presence of diamond phase in the deposited layer. However, the existence of non-diamond carbon components in a CVD diamond layer produces several overlapping peaks in the same wavenumber region as the first order diamond peak. The intensities, wavenumber, full width at half maximum (FWHM) of these bands are dependent on quality of diamond layer which is dependent on the deposition conditions. The aim of the present work is to relate the features of diamond Raman spectra to the features of Raman spectra of non-diamond phase admixture and occurrence of other carbon structures in the obtained diamond thin films.

The study investigated L 2 learners' acquisition of verb‐noun and adjective‐noun collocations following two kinds of instruction: input flood only and input flood plus input enhancement (in the form of underlining ). L 1 P olish learners of E nglish as a foreign language were exposed to infrequent collocations embedded in stories that were read during three consecutive weeks. Their collocational competence was subsequently assessed in a battery of delayed tests tapping into productive and receptive levels of collocational mastery. Input flood plus input enhancement resulted in the acquisition of collocations but only at the level of form recall and form recognition. The findings are discussed with reference to the complexity of acquiring and measuring L 2 collocational knowledge. The article concludes with implications for instructed second language acquisition.

Abstract Covalent Organic Frameworks (COFs), an emerging class of crystalline porous materials, are proposed as a new type of support for grafting lanthanide ions (Ln 3+ ) and employing these hybrid materials as ratiometric luminescent thermometers. A TpBpy‐COF—prepared from 1,3,5‐triformylphloroglucinol (Tp) and 2,2′‐bipyridine‐5,5′‐diamine (Bpy) grafted with Eu/Tb and Dy acetylacetone (acac) complexes can be successfully used as a luminescent thermometer in the 10–360 K (Eu) and 280–440 K (Tb) ranges with good sensing properties (thermal sensitivity up to 1.403 % K −1 , temperature uncertainty δ T <1 K above 110 K). For the Eu/Tb systems, we observe an unusual and rarely reported behavior, that is, no thermal quenching of the Tb 3+ emission, a result of the absence of ion‐to‐ligand/host energy back‐transfer. The LnCOF materials proposed here could be a new class of materials employed for temperature‐sensing applications following up on the well‐known luminescent metal–organic framework thermometers.

A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a simple empirical model and finding its linear equation, which links together the above-mentioned quantities. The derived equation gives good agreement between the experimental and modeled values of the lattice parameters in the considered group of spinels, with an average relative error of about 1% only. The proposed model was improved further by separate consideration of several groups of spinels, depending on the nature of the anion (oxygen, sulfur, selenium/tellurium, nitrogen). The developed approach can be efficiently used for prediction of lattice constants for new isostructural materials. In particular, the lattice constants of new hypothetic spinels ZnRE2O4, CdRE2S4, CdRE2Se4 (RE = rare earth elements) are predicted in the present Article. In addition, the upper and lower limits for the variation of the ionic radii, electronegativities, and their certain combinations were established, which can be considered as stability criteria for the spinel compounds. The findings of the present Article offer a systematic overview of the structural properties of spinels and can serve as helpful guides for synthesis of new spinel compounds.

A “digital twin” is a dynamic, digital replica of a technical object (e.g., a physical system, device, machine or production process) or a living organism. Using this type of solution has become an integral part of Industry 4.0, offering businesses tangible benefits, in addition to being particularly effective within the context of sustainable production and maintenance. The purpose of this paper is to present the results of research on the development of digital twins of technical objects, which involved data acquisition and their conversion into knowledge, the use of physical models to simulate tasks and processes, and the use of simulation models to improve the physical tasks and processes. In addition, monitoring processes and process parameters allow for the continued improvement of existing processes as regards intelligent eco-designing and planning and monitoring production processes while taking into account sustainable production and maintenance.

Purpose: Comparison of retinal microvasculature within the macula and the optic nerve head in the eyes of patients with Alzheimer's disease (AD), primary open-angle glaucoma (POAG), and in a healthy control (HC) group, using optical coherence tomography angiography (OCTA). Methods: In this cross-sectional study, 27 patients with AD, 27 with POAG, and 27 healthy controls were enrolled. The Mini-Mental State Examination test was used to assess cognitive function. Ophthalmic examination included OCTA, which was used for the imaging of vascular flow within the layer of radial peripapillary capillaries (RPCs), and also in the superficial vascular plexus (SVP) and deep vascular plexus (DVP) of the retina. Results: In the AD group, the density of vessels in DVP was significantly reduced and the foveal avascular zone was increased when compared to POAG and HC groups (P < 0.001). Patients with POAG had a significantly reduced vessel density in RPCs and SVP as compared to AD and HC groups (P < 0.001). The average thickness of peripapillary retinal nerve fiber layer was correlated with the vessel density in SVP in patients with POAG (Pearson's r = 0.66; P = 0.0002) and was significantly lower in POAG and AD groups than in the HC group (P < 0.001). Conclusions: AD and POAG are neurodegenerative diseases associated with apoptosis of nerve cells and impairment of microvasculature. Despite the fact that in both diseases there are abnormalities of the entire retinal vascular system, significant microcirculatory impairment in POAG patients affects superficial vessels, whereas in AD patients it affects vessels located in the deeper retinal layers.

Automatic emotion recognition constitutes one of the great challenges providing new tools for more objective and quicker diagnosis, communication and research. Quick and accurate emotion recognition may increase possibilities of computers, robots, and integrated environments to recognize human emotions, and response accordingly to them a social rules. The purpose of this paper is to investigate the possibility of automated emotion representation, recognition and prediction its state-of-the-art and main directions for further research. We focus on the impact of emotion analysis and state of the arts of multimodal emotion detection. We present existing works, possibilities and existing methods to analyze emotion in text, sound, image, video and physiological signals. We also emphasize the most important features for all available emotion recognition modes. Finally, we present the available platform and outlines the existing projects, which deal with multimodal emotion analysis.

The development of anticancer therapies that involve natural drugs has undergone exponential growth in recent years. Among the natural compounds that produce beneficial effects on human health, polyphenols have shown potential therapeutic applications in cancer due to their protective functions in plants, their use as food additives, and their excellent antioxidant properties. The possibility of combining conventional drugs-which are usually more aggressive than natural compounds-with polyphenols offers very valuable advantages such as the building of more efficient anticancer therapies with less side effects on human health. This review shows a wide range of trials in which polyphenolic compounds play a crucial role as anticancer medicines alone or in combination with other drugs at different stages of cancer: cancer initiation, promotion, and growth or progression. Moreover, the future directions in applications of various polyphenols in cancer therapy are emphasized.

In this study, the influence of surface wettability (θ) and interfacial energy (γ) on the coefficient of friction (f) of tribopair surfaces in aqueous environment was investigated using a tribotester. The wettability behaviour of various tribopair surfaces [hydrophilic (HL) and hydrophobic (HB)]: (HL–HL), (HB–HB) and (HB–HL) was characterized by friction properties in water and aqueous two-phase lubricants (water + additive). The results show that the level of wettability of the tribopairs [the so-called delta wettability, Δθ = (θDisc − θPin)] is related to friction coefficient (f) in aqueous environment. In view of recent results, we conclude that both the interfacial energy and wettability of tribopair surfaces adequately characterize the lubrication processes.

Wetlands are often vital physical and social components of a country’s natural capital, as well as providers of ecosystem services to local and national communities. We performed a network analysis to prioritize Sustainable Development Goal (SDG) targets for sustainable development in iconic wetlands and wetlandscapes around the world. The analysis was based on the information and perceptions on 45 wetlandscapes worldwide by 49 wetland researchers of the Global Wetland Ecohydrological Network (GWEN). We identified three 2030 Agenda targets of high priority across the wetlandscapes needed to achieve sustainable development: Target 6.3—“Improve water quality”; 2.4—“Sustainable food production”; and 12.2—“Sustainable management of resources”. Moreover, we found specific feedback mechanisms and synergies between SDG targets in the context of wetlands. The most consistent reinforcing interactions were the influence of Target 12.2 on 8.4—“Efficient resource consumption”; and that of Target 6.3 on 12.2. The wetlandscapes could be differentiated in four bundles of distinctive priority SDG-targets: “Basic human needs”, “Sustainable tourism”, “Environmental impact in urban wetlands”, and “Improving and conserving environment”. In general, we find that the SDG groups, targets, and interactions stress that maintaining good water quality and a “wise use” of wetlandscapes are vital to attaining sustainable development within these sensitive ecosystems.

Urbanisation is an expansive process and a majority of insects live in human-modified areas. At the same time, a decrease in pollinator species richness and abundance has recently been observed in Europe, which in turn may have serious ecological and economic consequences. This study investigates the abundance, species richness and functional traits of wild bees in urban city parks in comparison to natural areas. The aim of this research was to assess the potential conservation values of urban green areas for bees. The present study demonstrates that a large and diversified city park may be a favourable habitat for bees, comparable to the natural fauna both in terms of the number and abundance of bee species. However, the study also showed that there were differences in the occurrence of species with different functional traits in the city parks investigated and in the natural landscape.

This study investigated whether the associations between (a) the quality of the parent-child relationship and peer acceptance and (b) early adolescents’ life satisfaction differed depending on the importance of family values in the respective culture. As part of the Value of Children Study, data from a subsample of N = 1,034 adolescents (58% female, M age = 13.62 years, SD = 0.60 years) from 11 cultures was analyzed. Multilevel analyses revealed a positive relation between parental admiration and adolescents’ life satisfaction independent of cultural membership. Further, the higher the importance of family values in a culture, the weaker was the positive effect of peer acceptance on adolescents’ life satisfaction. The results highlight the universal importance of parental warmth and support in adolescence and underline the effect of culturally shared family values on the role of peer acceptance for adolescent development.

Two series of benzimidazole derivatives were sythesised. The first one was based on 5,6-dinitrobenzimidazole, the second one comprises 2-thioalkyl- and thioaryl-substituted modified benzimidazoles. Antibacterial and antiprotozoal activity of the newly obtained compounds was studied. Some thioalkyl derivatives showed remarkable activity against nosocomial strains of Stenotrophomonas malthophilia, and an activity comparable to that of metronidazole against gram-positive and gram-negative bacteria. Of the tested compounds, 5,6-dichloro-2-(4-nitrobenzylthio)-benzimidazole showed the most distinct antiprotozoal activity.