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Search results for: QUANTUM- HIGH-RESOLUTION EPR SPECTROSCOPY
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GIS three-dimensional Modelling with geo-informatics techniques
PublicationThe integration issue of virtual models and geo-referenced database have a very broad spectrum of potential applications. Before the integration issue was on the cusp, it was quite problematic to combine three-dimensional models with the geo-referenced database. An integrated database contains a variety of data including such as object orientated data model and raster data. Within this paper, authors present an integration process...
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublicationA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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Spectacular Oxygen Evolution Reaction Enhancement Through Laser Processing of the Nickel-Decorated Titania Nanotubes
PublicationThe selective, laser-induced modification of the nickel-decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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Spectacular Oxygen Evolution Reaction Enhancement through Laser Processing of the Nickel‐Decorated Titania Nanotubes
PublicationThe selective, laser‐induced modification of the nickel‐decorated titania nanotubes provides remarkable enhancement toward oxygen evolution reaction. Particularly, the irradiation of the laterally spaced crystalline TiO2 nanotubes, results in the formation of the tight closure over irradiated end, preserving their hollow interior. The shape of the absorbance spectra is modulated along with applied energy, and the new absorption...
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Size effect at aggregate level in microCT scans and DEM simulation – Splitting tensile test of concrete
PublicationThe paper describes an experimental and numerical study of size effect on concrete cylindrical specimens in splitting tensile test. Own experimental campaign was performed on specimens with 5 various diameters from D = 74, 105, 150, 192 and 250 mm with hardboard loading strips (distributed load according to standard methods) scaled proportionally to the specimen diameter. The crack opening-control system was applied to obtain the...
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Electromodulation of monomer and excimer phosphorescence in vacuum-evaporated films of platinum (II) complexes of 1,3-di(2-pyridyl)benzenes
PublicationElectric field-modulated photoluminescence (EML) measurements are presented for vacuum-evaporated films of cyclometallated Pt (II) complexes of 1,3-di(2-pyridyl) benzenes used as triplet emitters in organic light-emitting diodes (OLEDs). The excimer phosphorescence is quenched by the external electric field of 2.5 MV/cm up to 25% but the same effect on monomer phosphorescence is one order of magnitude smaller. The higher quenching...
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Numerical modeling of quantum dynamical processes
PublicationIn this dissertation I present a high-precision (15, 18 or 33 decimal places) C++ implementation of quantum dynamics time propagation algorithms for both time-independent and time-dependent Hamiltonian with an inhomogeneous source term. Moreover I present an extension of both algorithms for time propagation to handle arbitrary number of coupled electronic levels. I have performed a careful validation of these implementations comparing...
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St. Adalberd church 3D point model
Open Research DataResearch data show the church of St. Adalbert in Gdansk, Poland. Two layers are presented in the .zip file: one represents the laser scanning result, the second represents the point cloud from 36 photogrammetry images from the UAV system. The aligned point clouds formed the basis to create the high-resolution 3D model. Reference data are laser scanning...
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TEM imaging of Ag-Au nanoalloys
Open Research DataThe nanostructures of AuAg nanoalloys were prepared by sequential sputtering of metal thin layers (Au/Ag or Ag/Au) followed by annealing under 550 Celsius degree in an argon atmosphere. The basic single layer thickness was usually ca. 3 nm. For investigations two samples wih 50% Au and 50% Ag were selected and samples 1/3 Ag - 2/3 Au and 2/3 Ag - 1/3...
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Video of LEGO bricks on conveyor belt - wheels, tires and caterpillars
Open Research DataThe set contains videos of LEGO bricks (wheels, tires and caterpillars) moving on a white conveyor belt. The images were prepared for training neural network for recognition of LEGO bricks. The bricks were separated as much as possible and in most cases they should not overlap. The images were taken from different sides by stationary camera located...
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The chemical and mechanical pressure influence on chromium luminescence
Open Research DataIn this study, we aim to compare the changes in the luminescence properties of Ga2O3:Cr3+ modified by Al or Sc ion substitution (chemical pressure) and hydrostatic pressure. We find the same behavior for Ga2–xAlxO3:Cr3+ and different behavior for Ga2–xScxO3:Cr3+ in terms of the optical properties under chemical and mechanical pressure. We consider Al...
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Electrochemical Stability of Few-Layered Phosphorene Flakes on Boron-Doped Diamond: A Wide Potential Range of Studies in Aqueous Solutions
PublicationTwo-dimensional phosphorene has attracted great interest since its discovery as a result of its extraordinary properties. Two-dimensional single crystals of phosphorene can be useful for electrochemical (EC) sensing applications due to their enhanced surface-to-volume ratio. We proposed to investigate the electrochemical performance of phosphorene deposited directly on boron-doped diamond (BDD) electrodes. Noncovalent interaction...
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Low-strain sensor based on the flexible boron-doped diamond-polymer structures
PublicationA free-standing high boron-doped diamond nanosheet (BDDNS) has been fabricated for the development of a flexible BDDNS strain senor. High boron-doped diamond was initially grown on a tantalum substrate in a microwave plasma-assisted chemical vapor deposition method, and was then transferred to a Kapton polymer substrate to fabricate the flexible BDDNS/Kapton device. Before performing the transfer process, the thin BDDNS’s morphology...
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Novel sugar-based nickel-tungsten carbide catalysts for dry reforming of hydrocarbons
PublicationThe search for new materials for dry reforming of hydrocarbons with high activity, stability, and ease of synthesis is still one of the main directions of research in the field of heterogeneous catalysis. Traditional methods of carbide synthesis require the use of combustible gases of petrochemical origin. The search for new catalysts based on renewable and safe carbon sources is highly demanded. Therefore, we report WC and Ni-WC...
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Improved-Efficacy EM-Based Antenna Miniaturization by Multi-Fidelity Simulations and Objective Function Adaptation
PublicationThe growing demands for integration of surface mount design (SMD) antennas into miniatur-ized electronic devices have been continuously imposing limitations on the structure dimen-sions. Examples include embedded antennas in applications such as on-board devices, picosatel-lites, 5G communications, or implantable and wearable devices. The demands for size reduction while ensuring a satisfactory level of the electrical and field...
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Propensity of salicylamide and ethenzamide cocrystallization with aromatic carboxylic acids
PublicationThe cocrystallization of salicylamide (2-hydroxybenzamide, SMD) and ethenzamide (2-ethoxybenzamide, EMD) with aromatic carboxylic acids was examined both experimentally and theoretically. The supramolecular synthesis taking advantage of the droplet evaporative crystallization (DEC) technique was combined with powder diffraction and vibrational spectroscopy as the analytical tools. This led to identification of eleven new cocrystals...
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Local properties of organic coatings close to glass transition temperature
PublicationAcrylic coating applied on copper substrate has been investigated at different temperatures starting from the ambient one up to the level above the glass transition temperature. Its local topographic and electric properties have been examined with the atomic force microscopy (AFM) based approach including dc current mapping and local impedance spectroscopy. The local findings have been compared with the information from global...
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Transparent thin films of Cu-TiO2 with visible light photocatalytic acitivity
PublicationThin films of Cu–TiO2 with a high level of transparency were prepared by a dip-coating procedure on the glass surface. CuCl2 was used as a copper precursor added during sol – gel synthesis of TiO2. The extension of optical absorption into the visible region of as-prepared thin films was indicated by UV/Vis spectroscopy. Only the anatase phase was detected by X-ray di ffraction analysis (XRD). The presence of copper in the structure...
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Highly Oriented Zirconium Nitride and Oxynitride Coatings Deposited via High‐Power Impulse Magnetron Sputtering: Crystal‐Facet‐Driven Corrosion Behavior in Domestic Wastewater
PublicationHerein, highly crystalline ZrxNy and ZrxNyOz coatings are achieved by the deposition via high‐power impulse magnetron sputtering. Various N2 and N2/O2 gas mixtures with argon are investigated. The chemical composition and, as a result, mechanical properties of the deposited layer can be tailored along with morphological and crystallographic structural changes. The corrosion resistance behavior is studied by potentiodynamic measurements...
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High-Temperature Structural and Electrical Properties of BaLnCo2O6 Positrodes
PublicationThe application of double perovskite cobaltites BaLnCo2O6−δ (Ln = lanthanide element) in electrochemical devices for energy conversion requires control of their properties at operating conditions. This work presents a study of a series of BaLnCo2O6−δ (Ln = La, Pr, Nd) with a focus on the evolution of structural and electrical properties with temperature. Symmetry, oxygen non-stoichiometry, and cobalt valence state have been examined...
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Low-Level Aerial Photogrammetry as a Source of Supplementary Data for ALS Measurements
PublicationThe development of laser scanning technology ALS allows to make high-resolution measurements for large areas result-ing in significant reduction of costs. The main stakeholders at heights data received from the airborne laser scanning is mainly state administration. The state institutions appear among projects such as ISOK. Each point is classified in ac-cordance with the standard LAS 1.2, our research focuses on the class 6 -...
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Density, sound velocity, viscosity, and refractive index of new morpholinium ionic liquids with amino acid-based anions: Effect of temperature, alkyl chain length, and anion
PublicationIn this work, room temperature synthesis of twenty new ionic liquids (ILs) based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 4, 6, 8) cation and N-acetyl-L-amino acid anions (L-alaninate, L-valinate, L-leucinate, L-isoleucinate) was described. The synthesized ILs were characterized by various spectroscopic techniques and high-resolution mass spectrometry. Furthermore, density (ρ), sound velocity (v), viscosity (η)...
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Multifrequency Nanoscale Impedance Microscopy (m-NIM): A novel approach towards detection of selective and subtle modifications on the surface of polycrystalline boron-doped diamond electrodes
PublicationIn this paper, we describe the modification of Nanoscale Impedance Microscopy (NIM), namely, a combination of contact-mode atomic force microscopy with local impedance measurements. The postulated approach is based on the application of multifrequency voltage perturbation instead of standard frequency-by-frequency analysis, which among others offers more time-efficient and accurate determination of the resultant impedance spectra...
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Role of quantitative chest perfusion computed tomography in detecting diabetic pulmonary microangiopathy
PublicationAims: Aimof the study was to determine the role of perfusion chest computed tomography(pCT) in evaluation of pulmonary diabetic angiopathy.Methods: 18 never-smoking patients (10 diabetic patients and 8 healthy controls) underwentchest high resolution CT (HRCT) and then pCT scanning. In both groups, blood tests,biochemical analysis, fibrinogen, HbA1c, spirometry, diffusion capacity for carbonmonoxide(DLCO) and body pletysmography...
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A Data Driven Model for Predicting RNA-Protein Interactions based on Gradient Boosting Machine
PublicationRNA protein interactions (RPI) play a pivotal role in the regulation of various biological processes. Experimental validation of RPI has been time-consuming, paving the way for computational prediction methods. The major limiting factor of these methods has been the accuracy and confidence of the predictions, and our in-house experiments show that they fail to accurately predict RPI involving short RNA sequences such as TERRA RNA....
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Strategy towards the use of ultrafiltration and reverse osmosis for industrial water recovery and reuse as part of the Green Deal Implementation
PublicationIn line with the European Parliament’s Resolution of February 10th, 2021 on the new action plan for a closed economy, most of the activities undertaken in the wastewater treatment process should focus on the search for new technologies that use wastewater as a source of water and nutrients. The paper reviews the concept of water reuse in industrial installations, with special emphasis on the use of membrane technologies for this...
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On Rapid Design Optimization and Calibration of Microwave Sensors Based on Equivalent Complementary Resonators for High Sensitivity and Low Fabrication Tolerance
PublicationThis paper presents the design, optimization, and calibration of multivariable resonators for mi-crowave dielectric sensors. An optimization technique for circular complementary split ring reso-nator (CC-SRR) and square complementary split ring resonator (SC-SRR) is presented to achieve the required transmission response in a precise manner. The optimized resonators are manufac-tured using a standard photolithographic technique...
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New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide
PublicationNew protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive...
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Development of nanoscale morphology and role of viscoelastic phase separation on the properties of epoxy/recycled polyurethane blends
PublicationA novel and cost-effective approach towards the modification of epoxy matrix has been developed using recycled polyurethane for the first time without sacrificing any of the intrinsic properties of the resin. Polyurethane, recycled from waste foam by glycolysis process (RPU), was found to be very effective in improving the properties of the thermosetting resin based on Diglycidyl ether of bisphenol-A (DGEBA). The effect of the...
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Chemical and biological characterization of Ocimum basilicum L. phenolic extract and essential oil derived through ultrasound and microwave-assisted extraction techniques
PublicationPlant-derived bioactive molecules are increasingly utilized in food processing as natural additives, driven by a growing interest in healthier lifestyles. This trend has spurred industries to reformulate products to meet the demands of health-conscious consumers. This study investigates the phenolic extract and essential oil of O. basilicum L. obtained via ultrasound-assisted extraction and microwave-assisted extraction, respectively. Characterization...
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Optimization-Based High-Frequency Circuit Miniaturization through Implicit and Explicit Constraint Handling: Recent Advances
PublicationMiniaturization trends in high-frequency electronics have led to accommodation challenges in the integration of the corresponding components. Size reduction thereof has become a practical necessity. At the same time, the increasing performance demands imposed on electronic systems remain in conflict with component miniaturization. On the practical side, the challenges related to handling design constraints are aggravated by the...
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The effect of gold shape and size on the properties and visiblelight-induced photoactivity of Au-TiO2
PublicationtIn the present investigation, TiO2modified with a different geometry and size of gold particles, suchas nanospheres (NSPs), nanostars (NSTs) and nanorods (NRs), were prepared by the immobilizationmethod. The effect of the gold shape, size and TiO2matrix type (TiO2microspheres or rutile TIO-6 TiO2)were systematically investigated. The obtained photocatalysts were thoroughly characterized by UV–visdiffuse-reflectance spectroscopy...
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PLA–Potato Thermoplastic Starch Filament as a Sustainable Alternative to the Conventional PLA Filament: Processing, Characterization, and FFF 3D Printing
PublicationThe growing popularity of the fused filament fabrication (FFF) 3D printing technology in science, industry, and in-home use is associated with an increased demand for high-quality polymer filaments. This study presents an in-depth characterization and analysis of a self-made bio-based polylactide (PLA)/thermoplastic potato starch (TPS) filament dedicated for the FFF 3D printing technology. The obtained results were compared with...
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Removal of lead ions from wastewater using lanthanum sulfide nanoparticle decorated over magnetic graphene oxide
PublicationIn this study, the new lanthanum sulfide nanoparticle (La2S3) was synthesized and incorporated onto magnetic graphene oxide (MGO) sheets surface to produce potential adsorbent (MGO@LaS) for efficient removal of lead ions (Pb2+) from wastewater. The synthesized MGO@LaS adsorbent was characterized using Fourier transform infrared spectroscopy, field emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. The...
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Evaluation of adhesion strength, corrosion, and biological properties of the MWCNT/TiO2 coating intended for medical applications
PublicationMulti-wall carbon nanotube (MWCNT) coatings are gaining increasing interest because of their special properties used in many science fields. The titania coatings are known for their improvement of osteoblast adhesion, thus changing the surface architecture. Bi-layer coatings comprising 0.25 wt% of the MWCNTs and 0.30 wt% of titania (anatase structure) were synthesized in a two-stage procedure using the electrophoretic deposition...
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Optical and structural properties of polycrystalline CVD diamond films grown on fused silica optical fibres pre-treated by high-power sonication seeding
PublicationIn this paper, the growth of polycrystalline chemical vapour deposition (CVD) diamond thin films on fused silica optical fibres has been investigated. The research results show that the effective substrate seeding process can lower defect nucleation, and it simultaneously increases surface encapsulation. However, the growth process on glass requires high seeding density. The effects of suspension type and ultrasonic power were...
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Tribo-Environment Dependent Chemical Modification of Sliding Interfaces in Ultrananocrystalline Diamond Nanowall Film: A Correlation with Friction and Wear
PublicationTribological properties of ultrananocrystalline diamond nanowall (UNCD NW) films were investigated quantitatively in three different and controlled tribo-environmental conditions, proposing the passivation and graphitization mechanisms. However, these mechanisms are rather complicated and possibly can be understood in well-controlled tribological conditions. It was shown that the friction and wear of these films were high in highPage 1...
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TEM and EDX study of the Al2O3 ultra thin films
Open Research DataThe ultra-thin layers of Al2O3 were deposited on a silicon substrates. The method of atomic layer deposition (Beneq TFS 200 ALD system) was chosen as the proper method of dielectric layer deposition. This method provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water....
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Comparison of Properties of the Hybrid and Bilayer MWCNTs—Hydroxyapatite Coatings on Ti Alloy
PublicationCarbon nanotubes are proposed for reinforcement of the hydroxyapatite coatings to improve their adhesion, resistance to mechanical loads, biocompatibility, bioactivity, corrosion resistance, and antibacterial protection. So far, research has shown that all these properties are highly susceptible to the composition and microstructure of coatings. The present research is aimed at studies of multi-wall carbon nanotubes in three different...
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Bio-Based Polyurethane Networks Derived from Liquefied Sawdust
PublicationThe utilization of forestry waste resources in the production of polyurethane resins is a promising green alternative to the use of unsustainable resources. Liquefaction of wood-based biomass gives polyols with properties depending on the reagents used. In this article, the liquefaction of forestry wastes, including sawdust, in solvents such as glycerol and polyethylene glycol was investigated. The liquefaction process was carried...
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Glass-ceramic sealants and steel interconnects: accelerated interfacial stability and reactivity tests at high temperature
PublicationHigh-temperature reactions between glass-ceramic sealants and Fe-Cr alloy interconnects may lead to the formation of undesirable phases, and consequently degradation of solid oxide fuel/electrolyser devices. In this work, three different glass-ceramic sealants (Na-containing, Ba-containing, Sr-containing compositions) and Fe22Cr stainless steel powders (raw and pre-oxidised) are considered in order to test their chemical reactivity...
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Unraveling Luminescent Energy Transfer Pathways: Futuristic Approach of Miniature Shortwave Infrared Light-Emitting Diode Design
Open Research DataPhosphor-converted shortwave infrared phosphor light-emitting diodes (pc-SWIR LEDs, 900–1700 nm) are promising next-generation portable light sources for spectroscopy, security, optical communication, and medical applications. A typical design strategy involves energy transfer from Cr3+ to Ni2+, and thus, energy transfer from Cr3+–Cr3+ pairs to Ni2+...
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Products of Photo- and Thermochemical Rearrangement of 19-Membered di-tert-Butyl-Azoxybenzocrown
PublicationThe preparation and characterization of products of the photochemical and thermochemical rearrangements of 19-membered azoxybenzocrowns with two, bulky, tert-butyl substituents in benzene rings in the para positions to oligooxyethylene fragments (meta positions to azoxy group, i.e., t-Bu-19-Azo-O have been presented. In photochemical rearrangement, two colored typical products were expected, i.e., 19-membered o-hydroxy-m,m′-di-tert-butyl-azobenzocrown...
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MODALITY corpus - SPEAKER 17 - SEQUENCE S1
Open Research DataThe MODALITY corpus is one of the multimodal database of word recordings in English. It consists of over 30 hours of multimodal recordings. The database contains high-resolution, high-framerate stereoscopic video streams and audio signals obtained from a microphone array and a laptop microphone. The corpus can be employed to develop an AVSR system,...
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MODALITY corpus - SPEAKER 17 - SEQUENCE S4
Open Research DataThe MODALITY corpus is one of the multimodal database of word recordings in English. It consists of over 30 hours of multimodal recordings. The database contains high-resolution, high-framerate stereoscopic video streams and audio signals obtained from a microphone array and a laptop microphone. The corpus can be employed to develop an AVSR system,...
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MODALITY corpus - SPEAKER 17 - SEQUENCE S2
Open Research DataThe MODALITY corpus is one of the multimodal database of word recordings in English. It consists of over 30 hours of multimodal recordings. The database contains high-resolution, high-framerate stereoscopic video streams and audio signals obtained from a microphone array and a laptop microphone. The corpus can be employed to develop an AVSR system,...
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MODALITY corpus - SPEAKER 17 - SEQUENCE S5
Open Research DataThe MODALITY corpus is one of the multimodal database of word recordings in English. It consists of over 30 hours of multimodal recordings. The database contains high-resolution, high-framerate stereoscopic video streams and audio signals obtained from a microphone array and a laptop microphone. The corpus can be employed to develop an AVSR system,...
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MODALITY corpus - SPEAKER 17 - SEQUENCE S3
Open Research DataThe MODALITY corpus is one of the multimodal database of word recordings in English. It consists of over 30 hours of multimodal recordings. The database contains high-resolution, high-framerate stereoscopic video streams and audio signals obtained from a microphone array and a laptop microphone. The corpus can be employed to develop an AVSR system,...
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MODALITY corpus - SPEAKER 17 - SEQUENCE S6
Open Research DataThe MODALITY corpus is one of the multimodal database of word recordings in English. It consists of over 30 hours of multimodal recordings. The database contains high-resolution, high-framerate stereoscopic video streams and audio signals obtained from a microphone array and a laptop microphone. The corpus can be employed to develop an AVSR system,...