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Search results for: NEUTRAL SURFACE
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Perception of household duties in Poland and Norway
Open Research DataDomestic work has gendered meaning and content of both masculinity and femininity is strongly embedded in the cultural context. In our article, across three studies we analyse the perception of household duties and their division between partners in two countries differing with regard to gender equality levels: Norway and Poland. In our Study 1, Polish...
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O 1s excitation and ionization processes in the CO2 molecule studied via detection of low-energy fluorescence emission
PublicationOxygen 1s excitation and ionization processes in the CO2 molecule have been studied with dispersed and non-dispersed fluorescence spectroscopy as well as with the vacuum ultraviolet (VUV) photon-photoion coincidence technique. The intensity of the neutral O emission line at 845 nm shows particular sensitivity to core-to-Rydberg excitations and core-valence double excitations, while shape resonances are suppressed. In contrast,...
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Degradation of xylose using a microbial fuel cell
PublicationIt is generally known, that many kind of microorganisms are capable of using carbohydrates as a source of carbon and energy in an environment. The biodegradation process of monosaccharides from pentoses (in this case- racemic mixture of D - and L – xylose) is an immense opportunity for an entire reduction of biological contamination to neutral compounds through MFC. The process is occurred in a single-chamber MFC, which is contained...
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Hey student, are you sharing your knowledge? A cluster typology of knowledge sharing behaviours among students
PublicationKnowledge Sharing (KS) is crucial for all organisations to better face current and future challenges. It is justifiable to assume that after graduation, students will have to face the coming challenges at societal and business levels, and that they will need the adequate KS skills to do so. Though the importance of KS is established, the understanding of how students pass on their knowledge is still fragmented and underdeveloped....
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Applying the Lombard Effect to Speech-in-Noise Communication
PublicationThis study explored how the Lombard effect, a natural or artificial increase in speech loudness in noisy environments, can improve speech-in-noise communication. This study consisted of several experiments that measured the impact of different types of noise on synthesizing the Lombard effect. The main steps were as follows: first, a dataset of speech samples with and without the Lombard effect was collected in a controlled setting;...
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DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives
PublicationIn this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
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Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines
PublicationThiophosphinoylation of N-methyl p-substituted benzohydroxamic acids using disulfanes (method A) or diphenylphosphinothioyl chloride (method B) provides only one conformer of the respective O-phosphothioyl derivative (Xray and NMR analysis). Undergoing the P-transamidoxylation reaction is an evidence of the reversibility of thiophosphinoylation. Only those products containing strong EWG substituents in the aroyl residue or bulky...
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Understanding Fuel Saving and Clean Fuel Strategies Towards Green Maritime
PublicationDue to recent emission-associated regulations imposed on marine fuel, ship owners have been forced to seek alternate fuels, in order to meet the new limits. The aim of achieving low-carbon shipping by the year 2050, has meant that alternative marine fuels, as well as various technological and operational initiatives, need to be taken into account. This article evaluates and examines recent clean fuels and novel clean technologies...
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Reactivity of Phosphanylphosphinidene Complex of Tungsten(VI) toward Phosphines: A New Method of Synthesis of catena-Polyphosphorus Ligands
PublicationThe reactivity of an anionic phosphanylphosphinidene complex of tungsten(VI), [(2,6-i-Pr2C6H3N)2(Cl)- W(η2-t-Bu2P=P)]Li·3DME toward PMe3, halogenophosphines, and iodine was investigated. Reaction of the starting complex with Me3P led to formation of a new neutral phosphanylphosphinidene complex, [( 2,6-i-Pr2C6H3N)2(Me3P)W(η2-t-Bu2P=P)]. Reactions with halogenophosphines yielded new catena-phosphorus complexes. From reaction with...
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Automatic Singing Voice Recognition EmployingNeural Networks and Rough Sets
PublicationCelem badań jest automatyczne rozpoznawanie głosów śpiewaczych w kategorii rodzaju i jakości technicznej śpiewu. W artykule opisano stworzoną bazę danych głosów, która zawiera próbki głosu śpiewaków profesjonalnych i amatorskich. W dalszej części opisano parametry zdefiniowane w oparciu o zjawiska biomechaniczne w narządzie głosu podczas śpiewania. W oparciu o stworzone macierze parametrów wytrenowano i porównano automatyczne klasyfikatory...
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Synthesis, spectroscopy and computational studies of some novelphosphorylated derivatives of quinoline-5,8-diones
PublicationThe neutral phosphorus nucleophiles such as R2P(=Y)M allowed the radical addition to 2-methyl-5,8-dioxo-5,8-dihydroquinoline-7-amine and N-(2-methyl-5,8-dioxo-5,8-dihydroquinolin-7-yl)acetamide giving exclusively O-phosphorylated products. All products were quantitatively prepared and characterized by microanalysis, and multinuclear NMR spectroscopy. Seven of them, have been characterized by single crystal X-ray diffraction method....
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Temperature influence on tyre/road noise frequency spectra
PublicationThe correction for temperature effect on measured tyre/road noise is very important as it may be one of the main sources of errors in measurement results due to substantial influence of this parameter on obtained values. The latest version of the Technical Specification ISO/CD TS 13471-1 about Temperature Corrections contains a proposal of correction procedure for normalizing measured noise levels to a reference air temperature...
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Hybridized PWM Strategy for Three- and Multiphase Three-Level NPC Inverters
PublicationA simple hybridized pulsewidth modulation (PWM) algorithm for three- and multiphase three-level neutral point clamped (NPC) inverters is proposed. The proposed solution is based on classical space vector PWM (SVPWM) algorithms for two-level inverters but can also be based on sinusoidal PWM with min–max injection. An additional level of output voltage is obtained by modifying the resulting switching patterns taking into account...
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Mutual Interaction between Temperature and DO Set Point on AOB and NOB Activity during Shortcut Nitrification in a Sequencing Batch Reactor in Terms of Energy Consumption Optimization
PublicationRecently, many wastewater treatment plants (WWTPs) have had to deal with serious problems related to the restrictive requirements regarding the euent quality, as well as significant energy consumption associated with it. In this situation, mainstream deammonification and/or shortened nitrification-denitrification via nitrite (so-called “nitrite shunt”) is a new promising strategy. This study shows the mechanisms and operating conditions...
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External Security Strategies of Belarus
PublicationUnder 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...
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Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
PublicationThe lubrication mechanism in synovial fluid and joints is not yet fully understood. Nevertheless, intermolecular interactions between various neutral and ionic species including large macromolecular systems and simple inorganic ions are the key to understanding the excellent lubrication performance. An important tool for characterizing the intermolecular forces and their structural consequences is molecular dynamics. Albumin...
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The Impact of Different Drying Methods on the Metabolomic and Lipidomic Profiles of Arthrospira platensis
PublicationDrying is an inseparable part of industrial microalgae production. In this work, the impacts of eight different drying methods on the metabolome and lipidome of Arthrospira platensis were investigated. The studied drying methods were freeze drying (FD), sun drying (SD), air drying at 40 and 75 °C (AD′ and AD″), infrared drying at 40 and 75 °C (IRD′ and IRD″), and vacuum drying at 40 and 75 °C (VD′ and VD″). Results gathered by...
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Chromium (III) removal by perennial emerging macrophytes in floating treatment wetlands
PublicationFloating treatment wetlands (FTWs) are a sustainable solution to treat polluted water, but their role in chromium (Cr(III)) removal under neutral pH conditions remains poorly understood. This study evaluated the potential of FTWs planted with two perennial emergent macrophytes, Phragmites australis and Iris pseudacorus, to remove Cr(III) and nutrients (N and PO4-P) from water containing 7.5 mg/L TN, 1.8 mg/L PO4-P, and Cr(III)...
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Green and sustainable hydrogels based on quaternized chitosan to enhance wound healing
PublicationHydrogel-based biomaterials applied as wound dressings provide the wound with a moist environment, which facilitates tissue regeneration through granulation and re-epithelialization. The inherent flexibility and adjustable architecture of hydrogels enables incorporation of cells, antimicrobial drugs, growth factors, and bioactive compounds, which leads to expediting wound contraction and enhancing the regeneration process. The...
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Determination of binder-aggregate adhesion by contact angle measurement
PublicationThe key factor in asphalt pavement durability, especially in the presence of water, is adhesion of the bituminous binder to mineral aggregates. There are currently no standard laboratory test procedures that can quickly and accurately measure the strength of the interaction (bond) between the binder and aggregate. In this regard, to evaluate the adhesion force measurements based on the contact angle between the binder and the aggregate...
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A Flexible Nafion Coated Enzyme‐free Glucose Sensor Based on Au‐dimpled Ti Structures
PublicationThe detection of glucose at low concentrations using electrochemical sensors is of great importance due to the possibility of using different human body fluids than blood, such as e.g. urine, saliva, sweat or tears. The interest behind those biofluids is related to their utility in non-invasive sugar determination. In this work, we present flexible, fully biocompatible electrode material based on Au nanoparticles immobilized onto...
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Evaluation of a company’s image on social media using the Net Sentiment Rate
PublicationVast amounts of new types of data are constantly being created as a result of dynamic digitization in all areas of our lives. One of the most important and valuable categories for business is data from social networks such as Facebook. Feedback resulting from the sharing of thoughts and emotions, expressed in comments on various products and services, is becoming the key factor on which modern business is based. This feedback is...
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THREE-LEVEL F-TYPE INVERTER
PublicationGiven the recent available IGBT switch modules up to 6.5 kV, 1200 A rating, the prospect of the diode-free variant topology of the three-level neutral-point-clamped (3-level, T-type) inverter in certain medium voltage applications is bright; due to its small part count and low conduction losses compared to the diode-clamped NPC inverter. However, within this voltage range, the input dc voltage rating of 50% of the switches per...
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Analytical approach for membrane action in laterally-restrained reinforced concrete square slabs under uniformly distributed loads
PublicationLaterally-restrained reinforced concrete slabs can mobilise compressive membrane action and subsequent tensile membrane action under extreme loading conditions, thereby enhancing the load resistance under uniformly distributed loads. Previous analytical study focuses primarily on tensile membrane action in simply-supported slabs. This paper describes an analytical approach for membrane action in laterally-restrained square slabs....
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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...
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Application of Aqueous Biphasic Systems Extraction in Various Biomolecules Separation and Purification: Advancements Brought by Quaternary Systems
PublicationAqueous biphasic systems (ABS) extraction is a simple, selective, efficient and easy to scale-up technology that, over the years, has attracted a considerable attention from the researcher community as an alternative methodology in downstream processing of a wide variety of biomolecules. This review summarizes and discusses the fundamental features of ABS, as well as its advantages and disadvantages, as a separation and purification...
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Detecting Lombard Speech Using Deep Learning Approach
PublicationRobust Lombard speech-in-noise detecting is challenging. This study proposes a strategy to detect Lombard speech using a machine learning approach for applications such as public address systems that work in near real time. The paper starts with the background concerning the Lombard effect. Then, assumptions of the work performed for Lombard speech detection are outlined. The framework proposed combines convolutional neural networks...
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Structural, physicochemical and anticancer study of Zn complexes with pyridyl-based thiazolyl-hydrazones
PublicationThiazolyl-hydrazones (THs) exhibit a wide spectrum of biological activity that can be enhanced by complexation with various metal ions. Zn(II) complexes with α-pyridine-1,3-TH ligands may represent an alternative to the standard platinum-based chemotherapeutics. In addition, they show photoluminescence properties and thus can be regarded as multifunctional materials. In this study, we synthesized and characterized three neutral...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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TiO2 and Reducing Gas: Intricate Relationships to Direct Reduction of Iron Oxide Pellets
PublicationIn response to the imperative for sustainable iron production with reduced CO2 emissions, this study delves into the intricate role of TiO2 in the direct reduction of iron oxide pellets. The TiO2-dependent reducibility of iron oxide pellets utilizing H2 and CO gas across varied temperatures and gas compositions is thoroughly investigated. Our findings unveil the nuanced nature of the TiO2 effect, underscored by its concentration-dependent...
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What drives sustainable investing? Adoption determinants of sustainable investing exchange-traded funds in Europe
PublicationDespite the growing interest in various topics related to sustainable (ESG) investing, some issues remain understudied, such as the determinants of their utilization at the macro level. This paper contributes to the state of knowledge two-directionally. First, it shows the development of sustainable investing exchange-traded funds (ETFs) in European countries. Second, it traces the significant determinants of adopting sustainable...
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Exploring the trends in flux-cored arc welding: scientometric analysis approach
PublicationFlux-cored arc welding (FCAW) is a universal group of welding methods in terms of the scope of application and automation possibilities, the share of which in various industries in many countries is still increasing. The paper presents the results of bibliographic analyses (scientometric analysis with the use of VOSviewer, Bibliometrix and CitNetExplorer tools) of a data set of 993 publications indexed in the Web of Science database...
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A High-Arctic flow-through lake system hydrochemical changes: Revvatnet, southwestern Svalbard (years 2010–2018)
PublicationLake ecosystems are strongly coupled to features of their surrounding landscapes such as geomorphology, lithology, vegetation and hydrological characteristics. In the 2010–2018 summer seasons, we investigated an Arctic flow-through lake system Revvatnet, located in the vicinity of the coastal zone of Hornsund fjord in Svalbard, characterising its hydrological properties and the chemical composition of its waters. The lake system...
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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Wastewater treatment by means of Advanced Oxidation Processes at basic pH conditions: A review
PublicationAdvanced oxidation processes (AOPs) have been used as an alternative and effective option for treatment of industrial wastewater, especially in the case of the non-biodegradable compounds. Despite of several well developed AOPs, the majority of them are effective only at acidic or neutral pH, namely Fenton related processes, making the list of available effective advanced oxidation technologies strongly limited. In many cases,...
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First highly effective non-catalytic nitrobenzene reduction in UV/dithionite system with aniline production – Advanced reduction process (ARP) approach
PublicationAdvanced reduction processes (ARPs) are currently intensively investigated as an alternative to Advanced Oxidation Processes (AOPs). The study presents efficient reduction of nitrobenzene under non-catalytic conditions through reaction with free radicals having reductive potential. Effective conversion of nitrobenzene in a model wastewater solution, was obtained for sodium dithionite (SDT)/ dithionite (DTN). The developed process...
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Expermental investigation on adsorption of methylene blue dye from waste water using corncob cellulose-based hydrogel
PublicationHydrogel from corncob cellulose was synthesized in this investigation. The synthesized Hydrogel was characterized by SEM, XRD, and FTIR instruments. As the results indicate the synthesized hydrogel has required and important features, these suggest the suitability of hydrogel for the adsorption of methylene blue dye (MBD). Three important process variables (dosage, contact time, and initial concentration) with three levels were...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublicationA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
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Enhanced Charge Storage Mechanism And Long-Term Cycling Stability In Diamondized Titania Nanocomposite Supercapacitors Operating In Aqueous Electrolytes
PublicationThe long cycle life stability jointly with high energy density are limiting broader feasible applications of supercapacitors. The novel diamondized titania nanocomposite supercapacitors deliver high power and energy densities along with high capacitance retention rates. Supercapacitor electrodes were fabricated utilizing a combination of Ti anodization followed by chemical vapor deposition resulting in simultaneous growth of complex...
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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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Modelling AOB-NOB competition in shortcut nitrification compared with conventional nitrification-denitrification process
PublicationIn particular, mainstream deammonification and/or shortened nitrificationdenitrification via nitrite (so-called “nitrite shunt”) is a promising new treatment concept that has the potential to revolutionise how nitrogen removal is achieved at WWTPs. Understanding the role of the AOB/NOB competition in the nitrogen cycle in wastewater treatment systems will change operational strategies of the novel nitrogen removal processes. The...
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APPLICATION OF CHEMOMETRIC ANALYSIS TO THE STUDY OF SNOW AT THE SUDETY MOUNTAINS, POLAND
PublicationSnow samples were collected during winter 2011/2012 in three posts in the Western Sudety Mountains (Poland) in 3 consecutive phases of snow cover development, i.e. stabilisation (Feb 1st), growth (Mar 15th) and its ablation (Mar 27th). To maintain a fixed number of samples, each snow profile has been divided into six layers, but hydrochemical indications were made for each 10 cm section of core. The complete data set was subjected...
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Cobalt(II) and Cobalt(III) Tri‐tert‐butoxysilanethiolates. Synthesis, Properties, Crystal and Molecular Structures of [Co{μ‐SSi(OBut)3}{SSi(OBut)3}(NH3)]2 and [Co{SSi(OBut)3}2(NH3)4][SSi(OBut)3] Complexes
PublicationThe heteroleptic neutral tri‐tert‐butoxysilanethiolate of cobalt(II) incorporating ammonia as additional ligand (1) has been prepared by the reaction of a cobalt(II) ammine complex with tri‐tert‐butoxysilanethiol in water. Complex 1, dissolved in hexane, undergoes oxidation in an ammonia saturated atmosphere to the ionic cobalt(III) compound 2. Molecular and...
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Synergistic effect of TiO2 photocatalytic advanced oxidation processes in the treatment of refinery effluents
PublicationDifferent types of photolytic and photocatalytic advanced oxidation processes (AOPs) were used for treatment of refinery effluents from bitumen production. The treatment efficiency was evaluated by analyzing chemical oxygen demand (COD), biological oxygen demand (BOD5), volatile organic compounds (VOCs) and sulfide ions concentration. The studies revealed a synergistic effect of application of external oxidants (O3, H2O2, O3/H2O2)...
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The rovibrational energy levels of the diatomic silver anion and neutral silver dimer
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Recognition of Emotions in Speech Using Convolutional Neural Networks on Different Datasets
PublicationArtificial Neural Network (ANN) models, specifically Convolutional Neural Networks (CNN), were applied to extract emotions based on spectrograms and mel-spectrograms. This study uses spectrograms and mel-spectrograms to investigate which feature extraction method better represents emotions and how big the differences in efficiency are in this context. The conducted studies demonstrated that mel-spectrograms are a better-suited...
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Development of biocompatible iron oxide-silicon oxide core-shell nanoparticles as subcellular delivery platform for glucosamine-6-phosphate synthase inhibitors
PublicationIn order to develop the preparation of iron oxide-silica coreshell nanoparticles (CSNPs), thesis deeply explores the cetyltrimethylammonium (CTA+) directed silica coating methods of the oleic-acid capped iron oxide nanoparticles (OA-IONPs) initialized under near-neutral pH conditions. It is demonstrated that the initial alkaline hydrolysis of ethyl acetate in the presence of CTA+ and OA-IONPs induces an unusual ligand exchange...