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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublikacjaThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Unraveling the role of boron dimers in the electrical anisotropy and superconductivity in boron-doped diamond
PublikacjaWe use quantum mechanics (QM) to determine the states formed by B dopants in diamond. We find that isolated B sites prefer to form BB dimers and that the dimers pair up to form tetramers (BBCBB) that prefer to aggregate parallel to the (111) surface in the <110> direction, one double layer below the H-terminated surface double layer. These tetramers lead to metallic character (Mott metal Insulator Transition) with holes in the...
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Receptor for advanced glycation end‐products: Biological significance and imaging applications
PublikacjaThe receptor for advanced glycation end-products (RAGE or AGER) is a transmembrane, immunoglobulin-like receptor that, due to its multiple isoform structures, binds to a diverse range of endo- and exogenous ligands. RAGE activation caused by the ligand binding initiates a cascade of complex pathways associated with producing free radicals, such as reactive nitric oxide and oxygen species, cell proliferation, and immunoinflammatory...
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Biocompatibility and potential functionality of lanthanum-substituted cobalt ferrite spinels
PublikacjaBulk and nanostructurized lanthanum-cobalt spinels have attracted a lot of interest from researchers, due to their unique physical and chemical properties as well as functionalities, which are interesting for biomedical and electronic industries. In this manuscript we show that introducing small lanthanum (La3+) content can tune magnetic, electronic and cytotoxic properties of the CoFe2− xLaxO4 system (x ≤ 0.1). The mechanisms...
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Quantum metrology: Heisenberg limit with bound entanglement
PublikacjaQuantum entanglement may provide a huge boost in the precision of parameter estimation. However, quantum metrology seems to be extremely sensitive to noise in the probe state. There is an important still open question: What type of entanglement is useful as a resource in quantum metrology? Here we raise this question in relation to entanglement distillation. We provide a counterintuitive example of a family of bound entangled states...
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Magnetic switching of Kerker scattering in spherical microresonators
PublikacjaMagneto-optical materials have become a key tool in functional nanophotonics, mainly due to their ability to offer active tuning between two different operational states in subwavelength structures. In the long-wavelength limit, such states may be considered as the directional forward- and back-scattering operations, due to the interplay between magnetic and electric dipolar modes, which act as equivalent Huygens sources. In this...
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Review of International Standards and Policy Guidelines for Smart Sustainable Cities
PublikacjaSmart cities are often criticized for preoccupation with technology, for ignoring the negative effects of technology, for irrelevance to the needs of the poor, and for ubiquitous data collection creating perfect conditions for surveillance societies and autocratic states. In response, cities pursue smartness and sustainability simultaneously, becoming global (by participation in global digital networks) and local (by addressing...
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Non-Perfect Propagation of Information to a Noisy Environment with Self-Evolution
PublikacjaWe study the non-perfect propagation of information for evolving a low-dimensional environment that includes self-evolution as well as noisy initial states and analyse the interrelations between the degree of objectivization and environment parameters. In particular, we consider an analytical model of three interacting qubits and derive its objectivity parameters. The numerical analysis shows that the quality of the spectrum broadcast...
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Metody oczyszczania odcieków z procesów przeróbki osadów w komorach fermentacji
PublikacjaOdcieki z beztlenowych procesów przeróbki osadu w komorach fermentacji (tzw. wody poosadowe) są istotnym źródłem azotu dopływającego do części biologicznej oczyszczalni ścieków. Odpowiednie oczyszczanie tych wód może więc, w bardzo istotny sposób wpłynąć na warunki eksploatacji oczyszczalni. Konwencjonalny proces usuwania amoniaku za pomocą dwóch faz, tj. nitryfikacji i denitryfikacji, są coraz częściej zastępowane przez jednoetapowy...
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Emotion recognition and its application in software engineering
PublikacjaIn this paper a novel application of multimodal emotion recognition algorithms in software engineering is described. Several application scenarios are proposed concerning program usability testing and software process improvement. Also a set of emotional states relevant in that application area is identified. The multimodal emotion recognition method that integrates video and depth channels, physiological signals and input devices...
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Experimental Extraction of Secure Correlations from a Noisy Private State
PublikacjaWe report experimental generation of a noisy entangled four-photon state that exhibits a separation between the secure key contents and distillable entanglement, a hallmark feature of the recently established quantum theory of private states. The privacy analysis, based on the full tomographic reconstruction of the prepared state, is utilized in a proof-of-principle key generation. The inferiority of distillation-based strategies...
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Enhanced trap-assisted recombination in organic semiconductors
PublikacjaAn analytical model to describe the interaction of excitons and charge transfer states with deep traps is formulated for the case of molecular materials. Here, we have considered the influence of a trap-assisted recombination on this phenomenon. The final expression for the effective recombination rate has been derived from the Shockley–Read–Hall theory and kinetic equations which characterize different photophysical processes....
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Usefulness of Keystroke Dynamics Features in User Authentication and Emotion Recognition
PublikacjaThe study presented in the article focuses on keystroke dynamics analysis applied to recognize emotional states and to authenticate users. An overview of some studies and applications in these areas is presented. Then, an experiment is described, i.e. the way of collecting data, extracting features, training classifiers and finding out the most appropriate feature subsets. The results show that it is difficult to indicate a universal...
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Population dynamics of Baltic herring since the Viking Age revealed by ancient DNA and genomics
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mRNA adenosine methylase (MTA) deposits m 6 A on pri-miRNAs to modulate miRNA biogenesis in Arabidopsis thaliana
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Lessons from application of the UNRES force field to predictions of structures of CASP10 targets
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A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
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Recent improvements in prediction of protein structure by global optimization of a potential energy function
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Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements
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Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: Assessment in two blind tests
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Conformation-family Monte Carlo: A new method for crystal structure prediction
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublikacjaBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor
PublikacjaHigh-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder....
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Quantum communication complexity advantage implies violation of a Bell inequality
PublikacjaWe obtain a general connection between a quantum advantage in communication complexity and non-locality. We show that given any protocol offering a (sufficiently large) quantum advantage in communication complexity, there exists a way of obtaining measurement statistics which violate some Bell inequality. Our main tool is port-based teleportation. If the gap between quantum and classical communication complexity can grow arbitrarily...
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Torsional elasticity and energetics of F1-ATPase
PublikacjaFoF1-ATPase is a rotary motor protein synthesizing ATP from ADP driven by a cross-membrane proton gradient. The proton flow through the membrane-embedded Fo generates the rotary torque that drives the rotation of the asymmetric shaft of F1. Mechanical energy of the rotating shaft is used by the F1 catalytic subunit to synthesize ATP. It was suggested that elastic power transmission with transient storage of energy in some compliant...
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Large Hall and Nernst responses from thermally induced spin chirality in a spin-trimer ferromagnet
PublikacjaThe long-range order of noncoplanar magnetic textures with scalar spin chirality (SSC) can couple to conduction electrons to produce an additional (termed geometrical or topological) Hall effect. One such example is the Hall effect in the skyrmion lattice state with quantized SSC. An alternative route to attain a finite SSC is via the spin canting caused by thermal fluctuations in the vicinity of the ferromagnetic ordering transition....
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How acidic amino acid residues facilitate DNA target site selection
PublikacjaDespite the negative charge of the DNA backbone, acidic residues (Asp/Glu) commonly participate in the base readout, with a strong preference for cytosine. In fact, in the solved DNA/protein structures, cytosine is recognized almost exclusively by Asp/Glu through a direct hydrogen bond, while at the same time, adenine, regardless of its amino group, shows no propensity for Asp/Glu. Here, we analyzed the contribution of Asp/Glu...
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Molecular mechanism and energetics of coupling between substrate binding and product release in the F 1 -ATPase catalytic cycle
PublikacjaF1-ATPase is a motor protein that couples the rotation of its rotary γ subunit with ATP synthesis or hydrolysis. Single-molecule experiments indicate that nucleotide binding and release events occur almost simultaneously during the synthesis cycle, allowing the energy gain due to spontaneous binding of ADP to one catalytic β subunit to be directly harnessed for driving the release of ATP from another rather than being dissipated...
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Crystal structures of the DsbG disulfide isomerase reveal an unstable disulfide
PublikacjaDsb proteins control the formation and rearrangement of disulfide bonds during the folding of secreted and membrane proteins in bacteria. DsbG, a member of this family, has disulfide bond isomerase and chaperone activity. Here, we present two crystal structures of DsbG at 1.7- and 2.0-Angstrom resolution that are meant to represent the reduced and oxidized forms, respectively. The oxidized structure, however, reveals a mixture...
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New Procedures for Control of Industrial Effluents Treatment Processes
PublikacjaThis work presents the procedures for monitoring volatile organic compounds during treatment of industrial effluents. The investigation was carried out for a specific effluent—caustic effluent from bitumen production. The developed procedures enable more detailed control of the effectiveness of wastewater treatment than standard procedures. Caustic effluents from bitumen production have a complex physicochemical form and consist...
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Novel tetrahedral cobalt(II) silanethiolates: structures and magnetism
PublikacjaThree heteroleptic complexes of Co(II) tri-tert-butoxysilanethiolates have been synthesized with piperidine [Co{SSi(OtBu)3}2(ppd)2] 1, piperazine [Co{SSi(OtBu)3}2(NH3)]2(μ-ppz)·2CH3CN 2, and N-ethylimidazole [Co{SSi(OtBu)3}2(etim)2] 3. The complexes have been characterized by a single-crystal X-ray, revealing their tetrahedral geometry on Co(II) coordinated by two nitrogen and two sulfur atoms. Complexes 1 and 3 are mononuclear,...
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Chemical Aspects of Biological Activity of Isothiocyanates and Indoles, the Products of Glucosinolate Decomposition
PublikacjaThere is growing evidence that cancer chemoprevention employing natural, bioactive compounds may halt or at least slow down the different stages of carcinogenesis. A particularly advantageous effect is attributed to derivatives of sulfur-organic phytochemicals, such as glucosinolates (GLs) synthesized mainly in Brassicaceae plant family. GLs are hydrolysed enzymatically to bioactive isothiocyanates (ITC) and indoles, which exhibit strong...
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Fabrication, structural and electrical properties of Sr(V,Nb)O 3-δ perovskite materials
PublikacjaThe SrV1-xNbxO3-δ materials with different niobium content in perovskite B-sublattice were prepared by a solid-state reaction process. The microstructure and phase compositions of obtained samples were analyzed by the X-ray diffraction technique (XRD) and scanning electron microscopy (SEM). The electrical conductivity of samples was measured by a DC 4-wire method in range of 100–600 °C in different gas conditions. The oxidation...
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Decahedral-shaped anatase titania photocatalyst particles: Synthesis in a newly developed coaxial-flow gas-phase reactor
PublikacjaDecahedral-shaped anatase particles (DAPs) were prepared by a gas-phase process consisting of titanium(IV) chloride oxidation. The use of a coaxial-flow gas-phase reactor resulted in high reaction yield (ca. 70%) and good reproducibility of DAPs production. The influence of controlled and resultant preparation parameters on the process course and on DAPs properties (such as specific surface area, particle size and particle morphology)...
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Emotion Recognition and Its Applications
PublikacjaThe paper proposes a set of research scenarios to be applied in four domains: software engineering, website customization, education and gaming. The goal of applying the scenarios is to assess the possibility of using emotion recognition methods in these areas. It also points out the problems of defining sets of emotions to be recognized in different applications, representing the defined emotional states, gathering the data and...
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Absence of superconductivity in fluorine-doped neptunium pnictide NpFeAsO
PublikacjaX-ray diffraction, specific heat, magnetic susceptibility and inelastic x-ray scattering measurements on the transurarium oxypnictides NpFeAsO and NpFeAsO0.85F0.15 are presented. No superconductivity down to 2 K was observed upon fluorine doping, contrary to the structurally analogous rare-earth pnictides. No modification of the phonon density of states was observed upon doping with fluorine. We discuss our results in light of...
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Theory of valence-band and core-level photoemission from plutonium dioxide
PublikacjaThe correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites...
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A dipole-driven path for electron and positron attachments to gas-phase uracil and pyrimidine molecules: a quantum scattering analysis
PublikacjaElectron and positron scattering processes in the gas-phase are analysed for uracil and pyrimidine molecules using a multichannel quantum approach at energies close to threshold. The special effects on the scattering dynamics induced by the large dipole moments in both molecules on the spatial features of the continuum leptonic wavefunctions are here linked to the possible bound states of the Rydberg-like molecular anions or ‘positroned’...
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Magnetizabilities of relativistic hydrogenlike atoms in some arbitrary discrete energy eigenstates
PublikacjaWe present the results of numerical calculations of magnetizability of the relativistic hydrogenlike atoms. Exploiting the analytical formula for $\chi$ we have found the values of the magnetizability for the ground state and for the first and the second set of excited states of the atom. The results for ions with the atomic number $0
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Interspecies distances between propionic acid degraders and methanogens in syntrophic consortia for optimal hydrogen transfer
PublikacjaA mixed culture from an anaerobic biowaste digester was enriched on propionate and used to investigate interspecies hydrogen transfer in dependence of spatial distances between propionate degraders and methanogens. From 20.3 mM propionate, 20.8 mM acetate and 15.5 mM methane were formed. Maximum specific propionate oxidation and methane formation rates were 49 and 23 mmol mg−1day−1, respectively. Propionate oxidation was inhibited by...
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Influence of iron content on water uptake and charge transport in BaCe0.6Zr0.2Y0.2−xFexO3−δ triple-conducting oxides
PublikacjaIn this work, we studied the BaCe0.6Zr0.2Y0.2−xFexO3−δ system which belongs to the triple-conducting oxides (TCOs) group. The electrochemical properties of BaCe0.6Zr0.2Y0.2−xFexO3−δ were investigated using electrochemical impedance spectroscopy (EIS) and the water uptake was analyzed using thermogravimetry (TG). All investigated materials exhibited water uptake, with proton concentration increasing with decreasing iron content....
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A Comprehensive Approach to Azo Dichlorotriazine Dye Treatment: Assessing the Impact of Physical, Chemical, and Biological Treatment Methods through Statistical Analysis of Experimental Data
PublikacjaThis exploration investigates integrated treatment systems combining advanced oxidation processes (Fenton and photo-Fenton) with biological methods for the effective elimination of stubborn organic compounds in simulated textile wastewater composed of azo Dichlorotriazine dye. A comprehensive optimization of key process factors including catalyst dosage, hydrogen peroxide quantity, irradiation duration, etc. was systematically...
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Ni-WC/Al2O3 and Ni-WC/MgWO4/MgAl2O4 catalysts for resource recovery via pyrolysis combined with the dry reforming of plastics (PCDR)
PublikacjaPlastic waste (PW) is currently one of an environmental threat. Despite the increasing share of recycled plastics, their disposal remains high. Therefore, there is a high demand for new PW management systems. Among them, pyrolysis combined with dry reforming (PCDR) is an advantageous solution because it allows for resource recovery in the form of gas and liquid fuels, with simultaneous utilization of CO2. To date, catalysts based...
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Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
PublikacjaThe degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry...
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Application of dynamic headspace and gas chromatography coupled to mass spectrometry (DHS-GC-MS) for the determination of oxygenated volatile organic compounds in refinery effluents
PublikacjaThe paper presents a new procedure for the determination of oxygenated volatile organic compounds (O-VOCs) in postoxidative effluents from the production of petroleum asphalt using dynamic headspace coupled to gas chromatography-mass spectrometry in the selected ion monitoring (SIM) mode (DHSGC-MS). Among the GC capillary columns tested, a polar SLB-IL111 column with the ionic liquid stationary phase was found to be superior due...
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Antiproliferative, Antiangiogenic, and Antimetastatic Therapy Response by Mangiferin in a Syngeneic Immunocompetent Colorectal Cancer Mouse Model Involves Changes in Mitochondrial Energy Metabolism
PublikacjaIn spite of the current advances and achievements in cancer treatments, colorectal cancer (CRC) persists as one of the most prevalent and deadly tumor types in both men and women worldwide. Drug resistance, adverse side effects and high rate of angiogenesis, metastasis and tumor relapse remain one of the greatest challenges in long-term management of CRC and urges need for new leads of anticancer drugs. We demonstrate that CRC...
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UV-Vis-Induced Degradation of Phenol over Magnetic Photocatalysts Modified with Pt, Pd, Cu and Au Nanoparticles
PublikacjaThe combination of TiO2 photocatalyst and magnetic oxide nanoparticles enhances the separation and recoverable properties of nanosized TiO2 photocatalyst. Metal-modified (Me = Pd, Au, Pt, Cu) TiO2/SiO2@Fe3O4 nanocomposites were prepared by an ultrasonic-assisted sol-gel method. All prepared samples were characterized by X-ray powder diffraction (XRD) analysis, Brunauer-Emmett-Teller (BET) method, X-ray photoelectron spectroscopy...
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Improving performance of large thrust bearings through modeling and experimentation
PublikacjaLarge thrust bearings are highly loaded machine elements and their failures cause serious losses. Start ups and stoppages of the bearing under load are specially critical regimes of operation. Load carrying capacity depends on the profile of the oil gap. In transient states this profile is also changing. In the design of large thrust bearings minimizing thermo-elastic deformations is an important goal, which can be accomplished...
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Geminate-pair dissociation yield in systems with exponential energetic disorder — A Monte Carlo study
PublikacjaGeminate electron–hole recombination in systems with exponential energetic disorder is studied by Monte Carlo method. The field and temperature dependencies of geminate-pair dissociation probability are calculated. It is established that the dissociation yield of carrier pairs depends mainly on the extent of carrier thermalization, which influences the Einstein relationship. The approximate limiting temperature is given by Te =...
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External Security Strategies of Belarus
PublikacjaUnder President Lukashenko, three Belarusian national security strategies have been announced: the first in 1995, the second in 2001 and the third in 2011. The first proposal, formulated after Lukashenko’s victory in the presidential elections in 1994, outlined Belarus as a neutral state, unbound to any military block in the absence of external enemies. The direction of the foreign policy pursued by the president of Belarus was...