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Wyniki wyszukiwania dla: ATOM PROBE TOMOGRAPHY
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Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma ungerade plus (3sSu+) and third triplet Sigma gerade plus (3tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the second singlet Pi gerade (2sPg) and second triplet Pi gerade (2tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Spin-Orbit Coupling Matrix Elements in the KRb Molecule
Dane BadawczeThe allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublikacjaFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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A coarse‐grained approach to NMR ‐data‐assisted modeling of protein structures
PublikacjaThe ESCASA algorithm for analytical estimation of proton positions from coarse-grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse-grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically...
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Magnetic-dipole-to-electric-quadrupole cross-susceptibilities for relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
PublikacjaIn this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities (χ_{M1→E2}) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge Ze. Numerical values of this susceptibility for the hydrogen atom (Z = 1) and for hydrogenic ions with 2 \leqslant Z \leqslant 137 are computed from the general analytical formula, recently derived by us (Stefanska, 2016), valid...
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Nano-structured Pt embedded in acidic salts of heteropolymolybdate matrices: MS EXAFS study
PublikacjaA structural study of Pt nano-catalysts is presented in the paper. The innovation in the case of the considered catalytic materials resides in the use a meso-microporous inorganic matrix of heteropolyacid salt of composition X2.5H0.5YMo12O40 where X = Rb, Cs and Y = P, Si as a catalyst support. Metallic nanoparticles were created by platinum ions reduction in a hot H2/Argon stream and were mainly located into matrix pores. As the...
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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
PublikacjaThe reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has...
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Storing Matter’technique in SIMS depth profile analysis
PublikacjaSecondary ion mass spectrometry (SIMS) is a very useful technique for the analysis of layered systems. It is based on the primary ion beam sputtering of solids and mass analysis of the emitted secondary ions. A main limitation of this technique results from the direct quantitative analysis, since the ionization efficiency of a given atom is highly influenced by the neighbouring atoms at the surface. This phenomenon is known as...
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Kazimierz Darowicki prof. dr hab. inż.
OsobyStudia wyższe ukończyłem w czerwcu 1981 roku po zdaniu egzaminu dyplomowego i obronie pracy magisterskiej. Opiekunem pracy magisterskiej był dr hab. inż. Tadeusz Szauer. W roku 1991, 27 listopada uzyskałem stopień naukowy broniąc pracę doktorską zatytułowaną „Symulacyjna i korelacyjna analiza widm immitancyjnych inhibitowanej reakcji elektrodowej”. Promotorem pracy był prof. dr hab. inż. Józef Kubicki (Wydział Chemiczny...
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Imaging of the effects of pitting corrosion with the use of AFM
Dane BadawczePitting corrosion is a local attack on a metal surface, limited to a point or small area, which appears as a hole. Pitting corrosion is one of the most harmful forms of corrosion due to the fact that it is associated with small, difficult to detect damage, that can even lead to perforation of the structure. A single pit may range in size from micrometers...
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AFM imaging of surface of modern soldering alloy
Dane BadawczeFollowing the announcement in 2006 of European Union directives aimed at limiting the use of lead in electronic products, there was an urgent need to use lead-free solders in the electronics industry. Due to production requirements, it is necessary to use solders with different melting points. To replace the low-melting eutectic Sn 37 wt. Pb, the most...
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Imaging of biological samples: crassula arborescens
Dane BadawczeOne of the tasks of modern botany is to describe the relationship between climatic conditions and other environmental factors and the anatomical structure and adaptation of species present in given geographic areas. The work [1] focuses on anatomical and morphological studies of leaves of plants from the coarse family. Species tested belong to leaf...
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Active IR-Thermal Imaging in Medicine
PublikacjaIn this paper we summarize results of several research projects devoted to development of new diagnostic methods and procedures based on quantitative infrared thermography in medical applications. First, basics of active dynamic thermography are presented. Described are both, instrumentation and software comprising measurement procedures including collection of series of IR-images after external excitation, data treatment with...
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POM/EVA Blends with Future Utility in Fused Deposition Modeling
PublikacjaPolyoxymethylene (POM) is one of the most popular thermoplastic polymers used in the industry. Therefore, the interest in its potential applications in rapid prototyping is understandable. Nevertheless, its low dimensional stability causes the warping of 3D prints, limiting its applications. This research aimed to evaluate the effects of POM modification with ethylene-vinyl acetate (EVA) (2.5, 5.0, and 7.5 wt.%) on its processing...
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Dissimilar autogenous TIG joint of Alloy 617 and AISI 304H steel for AUSC application
PublikacjaTo reduce costs and improve high-temperature performance in Advanced Ultra Super Critical (AUSC) boilers, it is necessary to weld austenitic steel to Inconel alloy. In this study, the autogenous tungsten inert gas (TIG) welding process was used to join Alloy 617 and an austenitic AISI 304H steel plate of thickness 5 mm. Microstructural analysis showed that the microstructure formation was uneven along the weldments, with columnar...
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New, fast and cheap prediction tests for BRCA1 gene mutations identification in clinical samples.
PublikacjaDespite significant progress in cancer therapy, cancer is still the second cause of mortality in the world. The necessity to make quick therapeutic decisions forces the development of procedures allowing to obtain a reliable result in a quick and unambiguous manner. Currently, detecting predictive mutations, including BRCA1, is the basis for effectively treating advanced breast cancer. Here, we present new insight on gene mutation...
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The role of electrolysis and enzymatic hydrolysis treatment in the enhancement of the electrochemical properties of 3D-printed carbon black/poly(lactic acid) structures
PublikacjaAdditive manufacturing, also known as 3D printing, is beginning to play an unprecedented role in developing many applications for industrial or personalized products. The conductive composite structures require additional treatment to achieve an electroactive surface useful for electrochemical devices. In this paper, the surfaces of carbon black/poly(lactic acid) CB-PLA printouts were activated by electrolysis or enzymatic digestion...
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A method to monitor urinary carbon dioxide in patients with septic shock
PublikacjaSevere sepsis and septic shock are life-threatening conditions with mortality rates exceeding 31% (Levy et al., 2012) [1]. Septicemia was the most expensive US hospital condition in 2011 (Torio and Andrews, 2006)[2]. Urinary carbon dioxide may provide rapid, clinically useful information about a patient’s status, empowering physicians to intervene earlier and improve septic shock mortality. The objective of this paper is to validate...
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Unconditionally blue: Curing epoxy with polyethylene glycol (PEG) surface-functionalized Zn Fe3-O4 magnetic nanoparticles
PublikacjaNanoparticles govern early (chemical-controlled) and late (diffusion-controlled) stages of epoxy crosslinking, respectively. Surface functionalization of nanoparticles with macromolecules was recognized as an effective route to compensate for inadequate diffusion-controlled crosslinking. However, the effect of bulk composition amended with cations having catalytic effect towards epoxy ring opening has remained hitherto undescribed....
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Phosphinophosphoranes: Mixed-Valent Phosphorus Compounds with Ambiphilic Properties
PublikacjaHerein, we present a simple synthesis of mixed-valent phosphinophosphoranes bearing three- and five-coordinate phosphorus centers. Compounds with phosphorus–phosphorus bonds were synthesized via a reaction of lithium phosphides RR′PLi with cat2PCl (cat = catecholate), whereas derivatives with methylene-linked phosphorus centers were obtained via a reaction of phosphanylmethanides RR′CH2Li with cat2PCl. The presence of accessible...
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublikacjaWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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Copolymerization of Styrene and Pentadecylphenylmethacrylate (PDPMA): Synthesis, Characterization, Thermomechanical and Adhesion Properties
PublikacjaThe copolymerization of styrene (St) with a bioderived monomer, pentadecylphenylmethacrylate (PDPMA), via atom transfer radical polymerization (ATRP) was studied in this work.The copolymerization reactivity ratio was calculated using the composition data obtained from1HNMR spectroscopy, applying Kelen-Tudos and Finemann-Ross methods. The reactivity ratio of styrene (r1=0.93) and PDPMA (r2=0.05) suggested random copolymerization...
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Studies on the charge density distribution in p-substituted phenylnitrenium cation
PublikacjaAniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed....
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10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublikacjaThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
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Why Are Left-Handed G-Quadruplexes Scarce?
PublikacjaG-quadruplexes (G4s) are nucleic acid structures crucial for the regulation of gene expression and genome maintenance. While they hold promise as nanodevice components, achieving desired G4 folds requires understanding the interplay between stability and structural properties, like helicity. Although right-handed G4 structures dominate the experimental data, the molecular basis for this preference over left-handed helicity is unclear....
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Synthesis and properties of AxV2Al20 (A = Th, U, Np, Pu) ternary actinide aluminides
PublikacjaPolycrystalline samples of AxV2Al20 (A = Ce, Th, U, Np, Pu; 0.7 ≤ x ≤ 1.0) actinide intermetallics were synthesized using the arc-melting method. Crystal structure studies were performed by means of powder x-ray diffraction and the Rietveld refinement method. All studied compounds crystallize in the CeCr2Al20-type structure (space group Fd-3m, no. 227) with the actinoid and Ce atom located in the oversized icosahedral cage formed...
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Electronic structure of TbBa2Cu3O7
PublikacjaW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublikacjaShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
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Role of cholesterol in substrate recognition by -secretase
Publikacja-Secretase is an enzyme known to cleave multiple substrates within their transmembrane domains, with the amyloid precursor protein of Alzheimer’s Disease among the most prominent examples. The activity of -secretase strictly depends on the membrane cholesterol content, yet the mechanistic role of cholesterol in the substrate binding and cleavage remains unclear. In this work, we used all-atom molecular dynamics simulations to examine...
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Gold nanocubic structures agglomeration when put on conductive surfaces
Dane BadawczeThis dataset contains Dynamic EIS results obtained for the gold electrodes with non-functionalized gold nanocubes (AuNC) deposited at its surface. The deposition was the following: 2 uL of the solvent containing CTAB as the surfactant was put on the electrode and dried, the same procedure was applied 5 times. Afterward, the electrode was immersed in...
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Microscopic examination of the texture of paper products
Dane BadawczeAtomic force microscopy (AFM) can be used to study the state of the paper fibers with the aim of providing qualitative and semi-quantitative information on degradation and aging. The work [1] reports the results of tests of various paper products subjected to deliberate aging processes under the influence of various factors. Chemical and biological...
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Imaging of biological samples: the ant Lasius Niger
Dane BadawczeThe world of arthropods continues to amaze researchers today. An example may be a relatively new report by a group of scientists on structures found in ant shells [1] Although calcareous anatomical structures have evolved in various groups of animals, little has been known so far about the occurrence of this type of form in insects. The authors of the...
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The surface of the sensor used in the analysis of odorous substances
Dane BadawczeHuman industrial activity usually leads to smaller or larger interference with the ecosystem, contributing to changes affecting the quality of life. An example may be the emission of gaseous substances, not necessarily toxic, but due to their intense smell, they can cause discomfort to people exposed to their inhalation. The problem is so important...
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Gold nanocubic structures agglomeration when put on conductive surfaces
Dane BadawczeThis dataset contains Dynamic EIS results obtained for the gold electrodes with non-functionalized gold nanocubes (AuNC) deposited at its surface. The deposition was the following: 2 uL of the solvent containing CTAB as the surfactant was put on the electrode and dried, the same procedure was applied 5 times. Afterward, the electrode was immersed in...
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Rotational molding of polylactide (PLA) composites filled with copper slag as a waste filler from metallurgical industry
PublikacjaThe research work carried out so far indicates the ever wider possibilities and demand for shaping composite products in the rotational molding technology. This trend was the main reason to use waste-based filler from the metallurgical process as a filler for manufacturing polylactide (PLA)-based remolded composites. Copper slag (CS) was introduced in the single-step processing method to PLA matrix at 5, 10, 20, and 35 wt%. The...
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Influence of Surface-Modified Montmorillonite Clays on the Properties of Elastomeric Thin Layer Nanocomposites
PublikacjaIn recent years, polyurethane nanocomposites have attracted more attention due to the massive demand for materials with increasingly exceptional mechanical, optical, electrical, and thermal properties. As nanofillers have a high surface area, the interaction between the nanofiller and the polymer matrix is an essential issue for these materials. The main aim of this study is to validate the impact of the montmorillonite nanofiller...
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One More Step Towards a Circular Economy for Thermal Insulation Materials—Development of Composites Highly Filled with Waste Polyurethane (PU) Foam for Potential Use in the Building Industry
PublikacjaThe rapid development of the building sector has created increased demand for novel materials and technologies, while on the other hand resulting in the generation of a severe amount of waste materials. Among these are polyurethane (PU) foams, which are commonly applied as thermal insulation materials. Their management is a serious industrial problem, due to, for example, their complex chemical composition. Although some chemical...
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Insight into the microstructural and durability characteristics of 3D printed concrete: Cast versus printed specimens
PublikacjaThis study presents the comparison of microstructural and durability characteristics of 3D printed concrete (3DPC) depending on its production method (printing or casting). Printed samples with different numbers of layers, as well as a cast specimen with an identical mix composition, were produced and compared, with their microstructural pore and solid characteristics quantitatively and qualitatively investigated. For this purpose,...
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Mechanical Properties of Additively Manufactured Polymeric Materials—PLA and PETG—For Biomechanical Applications
PublikacjaThe study presented herein concerns the mechanical properties of two common polymers for potential biomedical applications, PLA and PETG, processed through fused filament fabrication (FFF)—Material Extrusion (ME). For the uniaxial tension tests carried out, two printing orientations—XY (Horizontal, H) and YZ (Vertical, V)—were considered according to the general principles for part positioning, coordinates, and orientation typically...
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The mechanisms of degradation of titanium dental implants
PublikacjaTitanium dental implants show very good properties, unfortunately there are still issues regarding material wear due to corrosion, implant loosening, as well as biological factors—allergic reactions and inflammation leading to rejection of the implanted material. In order to avoid performing reimplantation operations, changes in the chemical composition and/or modifications of the surface layer of the materials are used. This research...
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Activation of small molecules by ambiphilic NHC-stabilized phosphinoborenium cation: formation of boreniums with B–O–C, B–O–B, and B–O–P structural motifs
PublikacjaThe reactivity of the phosphinoborenium cation supported by a 1,3,4,5-tetramethylimidazolin-2-ylidene ligand toward small molecules was explored. The phosphinoborenium cation exhibited dual Lewis acid–base properties due to the presence of the Lewis acidic boron center and the Lewis basic phosphido ligand connected by a covalent bond. The reaction of the title cation with CO2 led to the insertion of a CO2 molecule into the P–B...
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Implementation of Time-Averaged Restraints with UNRES Coarse-Grained Model of Polypeptide Chains
PublikacjaTime-averaged restraints from nuclear magnetic resonance (NMR) measurements have been implemented in the UNRES coarse-grained model of polypeptide chains in order to develop a tool for data-assisted modeling of the conformational ensembles of multistate proteins, intrinsically disordered proteins (IDPs) and proteins with intrinsically disordered regions (IDRs), many of which are essential in cell biology. A numerically stable variant...
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Wykorzystanie chromatografii jonowej w analityce jonów cyjankowych
PublikacjaNazwa cyjanki obejmuje związki, które zawierają w swojej cząsteczce grupę –C≡N, w której atom węgla i azotu są połączone wiązaniem potrójnym. Są to trujące i niebezpieczne związki, które znalazły swoje zastosowanie w różnych dziedzinach. Cyjanki wykorzystywane są w różnych strefach działalności przemysłowej, włączając w to przemysł wydobywczy i chemiczny. Naturalnym źródłem cyjanków są rośliny m.in. maniok, migdały, fasola, siemię...
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Speaker Recognition Using Convolutional Neural Network with Minimal Training Data for Smart Home Solutions
PublikacjaWith the technology advancements in smart home sector, voice control and automation are key components that can make a real difference in people's lives. The voice recognition technology market continues to involve rapidly as almost all smart home devices are providing speaker recognition capability today. However, most of them provide cloud-based solutions or use very deep Neural Networks for speaker recognition task, which are...