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Search results for: ELECTRONIC STRUCTURE AND DENSITY
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Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second triplet Sigma ungerade plus (2tSu+) 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 fourth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) 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 gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) 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
Open Research DataElectronic 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 triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) 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 triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic 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 fourth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth triplet Sigma ungerade plus (4tSu+) 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
Open Research DataElectronic 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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Linking optical and electronic properties to photoresponse of heterojunctions based on titania nanotubes and chromium, molybdenum, and tungsten oxides
PublicationThe development of photosensitization strategies for titanium dioxide is necessary for the enhancement of its optical and electronic properties towards its application potential in solar photoelectrochemistry. In this work, significant differences in the photosensitizing capability of the 6th group transition metal oxides applied on the surface of titania nanotubes are reported. For the first time, correlations between the experimentally...
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Chemistry and Nanochemistry 2022.
e-Learning CoursesThe course consists of lectures (15 x 2 hours) and laboratories (5 x 3 hours).The goal of this course is to teach general chemistry and adequately apply it to nano-size systems, their synthesis and analysis. An emphasis is laid on an analysis of electronic structure of molecules and prediction of resulting properties and reasons of consequent behaviour in chemical reactions. The course also encloses laboratory classes, where the...
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Electronic noses in classification and quality control of edible oils: A review
PublicationThe growing demand for wholesome and nutritious food leads to intensification of production, which in turn can have a detrimental effect on quality and well-being of consumers. For that reason, it is important to develop novel methods of food control which would be characterized by a short time of analysis, adequate sensitivity and relatively low cost. One such technique involves the use of multi-sensory devices called electronic...
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Modelling of power electronic compensators for the analysis of power system operation
PublicationThe article presents selected methods of modelling power electronic compensators in order to analyze their operation in the power systems. Advantages and disadvantages of models have been shown with an indication of their usefulness for modelling specific phenomena.
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Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes
PublicationThis work describes a series of iron(II) phosphanylphosphido complexes. These compounds were obtained by reacting lithiated diphosphanes R2PP(SiMe3)Li (R = t-Bu, i-Pr) with an iron(II) β-diketiminate complex, [LFe(μ2-Cl)2Li(DME)2] (1), where DME = 1,2-dimethoxyethane and L = Dippnacnac (β-diketiminate). While the reaction of 1 with t-Bu2PP(SiMe3)Li yields [LFe(η1-Me3SiPPt- Bu2)] (2), that of 1 with equimolar amounts of i-Pr2PP(SiMe3)Li,...
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A competition between two- and three-body dissociation channels in photo-double-ionization of tetrahydro-2H-pyran and 3,4-dihydro-2H-pyran molecules
PublicationVarious molecules possess structures consisting of the heterocyclic rings containing oxygen atoms. These substances often play a significant role in many different fields of chemistry, medicine, and biology. Due to a specific atomic composition and bond arrangement, many of these molecules retain unique electronic properties, which may be probed by diverse spectroscopic techniques, including those utilizing synchrotron radiation....
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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublicationWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...
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Comparison of Evaluation of Air Odour Quality in Vicinity of Petroleum Plant Using a Prototype of Electronic Nose Instrument and Fast GC Technique
PublicationThe paper presents the results of investigation on classification of the ambient air samples collected in a vicinity of the LOTOS Group S.A. petroleum plant with respect to odour. The investigations were carried out with an electronic nose prototype and a commercial electronic nose of Fast GC-type – HERACLES II. The prototype was equipped with a set of six semiconductor sensors by FIGARO Co. and a photoionization sensor of PID-type....
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Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) 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 first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Delta gerade (1sDg) and first triplet Delta ungerade (1tDu) 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 second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic 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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A testing method of analog parts of mixed-signal electronic systems equipped with the IEEE1149.1 test bus
PublicationA new solution of the JTAG BIST for testing analog circuits in mixed-signal electronic microsystems controlled by microcontrollers and equipped with the IEEE1149.1 bus is presented. It is based on a new fault diagnosis method in which an analog circuit is stimulated by a buffered signal from the TMS line, and the time response of the circuit to this signal is sampled by the ADC equipped with the JTAG. The method can be used for...
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Evaluation of the Electronic Nose Used for Monitoring Environmental Pollution
PublicationAir pollution is a one of the major concern of civilized world, which has a significant impact on human health and the environment. Recent studies highlight that the exposure to polluted air can increase the incidence of diseases and deteriorate the quality of life. Hence, it is necessary to develop tools for real-time air quality monitoring. Electronic-nose systems based on sensors are an interesting and promising technology in...
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Application of Electronic Nose to Ambient Air Quality Evaluation With Respect to Odour Nuisance in Vicinity of Municipal Landfills and Sewage Treatment
PublicationThis chapter contains information about application of the electronic nose type instruments to evaluation of ambient air odour quality connected with such sectors of human activity as municipal landfills or sewage treatment plants. The authors present potential sources of emission from these sectors, characterize the chemical compounds responsible for presence of unpleasant odours, describe the influence of those compounds on human...
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Analysis of odour interactions in model gas mixtures using electronic nose and fuzzy logic
PublicationMeasurement and monitoring of air quality in terms of odour nuisance is an important problem. Although the source of these nuisances is different (e.g. wastewater treatment plants, municipal landfills), their common feature is that they are a complex mixture of odorants with different odour thresholds. An additional problem is occurrence of the odour interactions between mixture components. From a practical point of view, it would...
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Analysis of odor interactions in ternary gas mixtures using electronic nose
PublicationIn recent years there has been a noticeable increase in interest in the use of electronic noses in analytical chemistry. These devices perform a holistic analysis of the gas mixtures composition, without the separation and identification of its individual components. For this reason e-noses are increasingly replacing the conventional olfactometers, due to the significantly shorter analysis time and possible automation. In the work...
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Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma ungerade plus (2sSu+) and second triplet Sigma gerade plus (2tSg+) 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 first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma ungerade plus (1sSu+) and first triplet Sigma gerade plus (1tSg+) 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 third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic 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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Application of fuzzy logic to determine the odour intensity of model gas mixtures using electronic nose
PublicationThe paper presents the possibility of application of fuzzy logic to determine the odour intensity of model, ternary gas mixtures (α-pinene, toluene and triethylamine) using electronic nose prototype. The results obtained using fuzzy logic algorithms were compared with the values obtained using multiple linear regression (MLR) model and sensory analysis. As the results of the studies, it was found the electronic nose prototype along...
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State of the art electronic nose technology and future trends
PublicationThis chapter briefly reviews the progress in field of artificial olfaction and demonstrates future trends in electronic nose technology. The discussion about e-nose concern also a big challenge for the pattern recognition (PARC) systems due to several particular problems they involve. Finally, the application of e-nose in different areas of life is given.
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Wpływ rozwoju Internetu i Electronic Commerce na małe i średnie przedsiębiorstwa w Polsce.
PublicationProblem badawczy: zbadanie stanu świadomości oraz próba przedstawienia stanu obecnego wykorzystania nowych technologii, perspektyw rozwoju rynku oraz wzajemnego wpływu na siebie przemian technologicznych związanych z wprowadzeniem w sektorze MSP technologii internetowych oraz wejściem firm sektora MSP na nowo tworzony rynek Electronic Commerce. Cele pracy: zbadanie wpływu, jaki Electronic Commerce oraz Internet wywiera na działalność...
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Gas chromatography-olfactometry (GC-O), electronic noses (e-noses) and electronic tongues (e-tongues) for in vivo food flavour measurement
PublicationThe capter revies two types of artificial olfaction instrumentation, i.e. gas-chromatography-olfactometry (GC-O) and chemical sensor technologies (electronic nose and tongue), combined with multivariate data processing methods as promising approaches for rapid analysis of food. The chapter also includes examples of specific applications for the detection of food flavour and volatile components.
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Application of the Electronic Nose Technique to Differentiation between Model Mixtures with COPD Markers
PublicationABSTRACT The paper presents the potential of an electronic nose technique in the field of fast diagnostics of patients suspected of Chronic Obstructive Pulmonary Disease (COPD). The investigations were performed using a simple electronic nose prototype equipped with a set of six semiconductor sensors manufactured by FIGARO Co. They were aimed at verification of a possibility of differentiation between model reference mixtures with...
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Photoelectron and threshold photoelectron valence spectra of pyridine
Publication. The pyridine molecule has been examined by the means of photoelectron and threshold photoelectron spectroscopies. Ionization energies were determined for both outer and inner valence orbitals and new adiabatic values were also resolved. Vibronic structure associated with several states was assigned mainly to be due to C–C stretches and ring bends. Additionally a Rydberg state converging to 7b2 state was ascribed. The data shown...
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Analysis of Image Preprocessing and Binarization Methods for OCR-Based Detection and Classification of Electronic Integrated Circuit Labeling
PublicationAutomatic recognition and classification of electronic integrated circuits based on optical character recognition combined with the analysis of the shape of their housings are essential to machine vision methods supporting the production of electronic parts, especially small-volume ones in the through-hole technology, characteristic of printed circuit boards. Since such methods utilize binary images, applying appropriate image...
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Number of devices accepting electronic payment instruments per million inhabitants in EU countries 2015
Open Research DataThis research data presents the number of devices accepting electronic payment instruments per million inhabitants in the EU countries in 2015. It is an element of the so-called the banking index, which in the subject literature is defined as the number of people actively using services banking. It is noted that this coefficient is also an expression...
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Superconductivity in Ternary Mg4Pd7As6
PublicationThe synthesis and characterization of a new compound Mg4Pd7As6, which is found to be a superconductor with Tc = 5.45 K is reported. Powder X-ray diffraction confirms the U4Re7Si6 structure (space group Im-3m, no. 229) with the lattice parameter a = 8.2572(1) Å. Magnetization, specific heat, and electrical resistivity measurements indicate that it is a moderate-coupling ( = 0.72) type-II superconductor. The electronic and phonon...
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublicationThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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Photocatalytic degradation and pollutant-oriented structure-activity analysis of carbamazepine, ibuprofen and acetaminophen over faceted TiO2
PublicationPhotocatalytic degradation of carbamazepine, ibuprofen, acetaminophen and phenol was studied in the presence of anatase photocatalyst, exposing three different crystal facets in the majority of {0 0 1}, {1 0 0} or {1 0 1}. It was found that octahedral anatase particles exposing {1 0 1} facets allow to achieve the best degradation and mineralization of all persistent organic pollutants. This confirms that the previous findings,...
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The comparison of vodka, whisky and moonshine by using the electronic nose based on the technology of ultra-fast gas chromatography
PublicationVodka andwhisky are produced fromgrain distillates. Formerly these alcohols were very often counterfeited, by the made in home conditions spirit drink called moonshine, which is obtained by distilling a mash from the alcoholic fermentation. This study presents research aimed at checking the usefulness of the electronic nose using ultra-fast gas chromatography for the differentiation of whisky, vodka and moonshine. 12 samples of...
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The comparison of vodka, whisky and moonshine by using the electronic nose based on the technology of ultra-fast gas chromatography
PublicationVodka andwhisky are produced fromgrain distillates. Formerly these alcohols were very often counterfeited, by the made in home conditions spirit drink called moonshine, which is obtained by distilling a mash from the alcoholic fermentation. This study presents research aimed at checking the usefulness of the electronic nose using ultra-fast gas chromatography for the differentiation of whisky, vodka and moonshine. 12 samples of...
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Jednoelektronowy atom Diraca w słabym polu magnetycznym
PublicationW rozprawie przedstawiono opis wpływu zewnętrznego stałego, słabego, jednorodnego pola magnetycznego na jednoelektronowy atom Diraca. Wykorzystując funkcje gęstości ładunku elektrycznego oraz gęstości prądu elektrycznego, rozważono procesy indukowania się w atomie dodatkowych elektromagnetycznych momentów multipolowych. Dokonano analizy indukowanego momentu dipolowego, w wyniku której uzyskano wyrażenie dla magnetyzowalności atomu....
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Determination of Odour Interactions of Three-Component Gas Mixtures Using an Electronic Nose
PublicationThe paper presents an application of an electronic nose prototype comprised of six TGS-type sensors and one PID-type sensor to identify odour interaction phenomena in odorous three-component mixtures. The investigation encompassed eight odorous mixtures—toluene-acetone-triethylamine and formaldehyde-butyric acid-pinene — characterized by different odour intensity and hedonic tone. A principal component regression (PCR) calibration...
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Low-Voltage Low-Power Filters with Independent ω0 and Q Tuning for Electronic Cochlea Applications
PublicationAn acoustic second-order low-pass filter is proposed for filter banks emulating the operation of a human cochlea. By using a special filter structure and an innovative quality (Q)-factor tuning technique, an independent change of the cutoff frequency (ω0) and the Q-factor with unchanged gain at low frequencies is achieved in this filter. The techniques applied result in a simple filter design with low Q-factor sensitivity to component...
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Jahn-Teller and related conical intersections in the benzene radical cation and the monofluoro derivate
PublicationThe multi-state multi-mode vibronic interactions in the benzene radical cation and its monofluoro derivative have been investigated theoretically, based on high-level electronic structure calculations for the system parameters and a quantum treatment of the nuclear motion. The available experimental data are well reproduced. The interplay of different vibronic coupling mechanisms is pointed out leading to multiple nonadiabatic...
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Evaluation of Ambient Air Odour Quality in Vicinity of Municipal Landfill Using Electronic Nose Technique
PublicationThe paper presents the results of investigation on ambient air quality evaluation with respect to concentration of odorants in a vicinity of municipal landfill. The investigation was carried out with a prototype of electronic nose and a team of panelists utilizing the Nasal Ranger field olfactometers. The prototype was equipped with a set of six semiconductor sensors by FIGARO Co. and one PID-type sensor. Performed measurements...
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Thin CVD diamond films - synthesis, properties, applications
PublicationThe basic model of diamond films growth, in the low pressure synthesis, deposition from the CVD gas phase, is the mixture of hydrocarbon gas in presence with activated hydrogen and its nucleation on the substrate as a result of pyrolysis reaction. It allows to cross the great energetic barrier between graphite and diamond. High pressure and temperature are replaced by change of electronic structure of atoms into gas precursors...
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Rapid assessment of the authenticity of limequat fruit using the electronic nose and gas chromatography coupled with mass spectrometry
PublicationCitrus fruits are very popular food products. There are many species and varieties of them. There are also documented cases of some citrus fruits causing a severe allergic reaction. Some species of the citrus fruits, especially hybrid ones show a reduced allergenic effect due to the lack of seeds. There is a need for rapid methods for evaluation of citrus’ botanical origin. During research, the headspace of three citrus fruits...
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Application of electronic nose based on fast GC for comparison of aroma profiles of homemade cherry "Nalewka" made with addition of different amount of sugar
PublicationNalewka is a traditional Polish homemade spirit beverage and there are many different recepies for the production of nalewkas. However, it is not knownwhat amount of sugar can have influence of their aroma profiles. There is little information on the comparison of aroma profiles of Polish cherry nalewkas made with addition of different amount of sugar. For this purpose electronic nose based on fast GC has been used. Electronic...
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Application of electronic nose based on fast GC for comparison of aroma profiles of homemade cherry "Nalewka" made with addition of different amount of sugar
PublicationNalewka is a traditional Polish homemade spirit beverage and there are many different recepies for the production of nalewkas. However, it is not knownwhat amount of sugar can have influence of their aroma profiles. There is little information on the comparison of aroma profiles of Polish cherry nalewkas made with addition of different amount of sugar. For this purpose electronic nose based on fast GC has been used. Electronic...
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Magnetic field effects in dye-sensitized solar cells controlled by different cell architecture
PublicationThe charge recombination and exciton dissociation are generally recognized as the basic electronic processes limiting the efficiency of photovoltaic devices. In this work, we propose a detailed mechanism of photocurrent generation in dye-sensitized solar cells (DSSCs) examined by magnetic field effect (MFE) technique. Here we demonstrate that the magnitude of the MFE on photocurrent in DSSCs can be controlled by the radius and...