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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublicationThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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Catalytic conversion of linear low density polyethylene into carbon nanomaterials under the combined catalysis of Ni2O3 and poly(vinyl chloride)
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The Effect of Surface Topography Feature Size Density and Distribution on the Results of a Data Processing and Parameters Calculation with a Comparison of Regular Methods
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Single-dopant organic white electrophosphorescent diodes with very high efficiency and its reduced current density roll-off
PublicationW pracy opisano konstrukcję wysokowydajnej diody elektrofosforescencyjnej zawierającej domieszkę organicznego kompleksu platyny PtL2Cl (L oznacza organiczny ligand). Dioda emituje światło białe które pochodzi od ekscymerów świecących w czerwieni i wzbudzonych monomerów świecących w części niebieskiej widma. Kwantowa wydajność świecenia diody wynosi ok. 15% i słabo maleje ze wzrostem gęstości płynącego prądu elektrycznego.
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IR–Raman, NMR and density functional methods in the examination of tautomerism and features of N-methyl substituted 9-acridinamine derivatives
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Cell Density-Dependent Cytological Stage Profile and Its Application for a Screen of Cytostatic Agents Active Toward Leukemic Stem Cells
PublicationProliferation and expansion of leukemia is driven by leukemic stem cells (LSCs). Multidrug resistance (MDR) of LSCs is one of the main reasons of failure and relapses in acute myeloid leukemia (AML) treatment. In this study, we show that maintaining HL-60 at low cell culture density or applying a 240-day treatment with anthrapyridazone (BS-121) increased the percentage of primitive cells, which include LSCs determining the overall...
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Fabrication of high-density nitrogen-vacancy (NV) center-enriched diamond particles through methyl trityl amine (C20H19N) seeding
PublicationDiamond particles (DPs) show promise for advanced applications in bioimaging and quantum sensing due to the presence of defect centers. This work reports a unique growth process for diamond particles composed of nitrogen-vacancy centers (NV-DPs) using a methyl trityl amine (C20H19N) diamondoid seed, which acts as a nitrogen source for NV creation. Growth was performed via microwave plasma-assisted chemical vapor deposition in a...
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Radiation dose distributions in three dimensions from tomographic optical density scanning of polymer gels: I. Development of an optical scanner
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European Multicenter Evaluation of High-Density DNA Probe Arrays for Detection of Hepatitis B Virus Resistance Mutations and Identification of Genotypes
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The associations between serum VEGF, bFGF and endoglin levels with microvessel density and expression of proangiogenic factors in malignant and benign ovarian tumors
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The influence of the grid density of measurement points on damage detection in an isotropic plate by the use of elastic waves and laser scanning Doppler vibrometry
PublicationDamage detection in structural components, especially in mechanical engineering, is an 2 important element of engineering practice. There are many methods of damage detection, in which 3 changes in various parameters caused by the presence of damage are analysed. Recently, methods 4 based on the analysis of changes in dynamic parameters of structures, i.e. frequencies or mode shapes 5 of natural vibrations, as well as changes in...
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The power spectral density of audible noise and electric disturbances in ship’s electrical drive systems with frequency converters
Open Research DataThe presented dataset is part of research focusing on the impact of the ship's electrical drive systems with frequency converters on vibrations and the level of audible noise on ships.
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Measurements of Dispersed Phase Velocity in Two-Phase Flows in Pipelines Using Gamma-Absorption Technique and Phase of the Cross-Spectral Density Function
PublicationThis paper concerns the application of the gamma radiation absorption method in the measurements of dispersed phase velocity in two-phase flows: liquid–gas flow in a horizontal pipe- line and liquid–solid particles in a vertical pipe. Radiometric sets containing two linear 241Am gamma radiation sources and two NaI(Tl) scintillation detectors were used in the research. Due to the stochastic nature of the signals obtained from the...
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Hydrogen Production Mechanism in Low-Temperature Methanol Decomposition Catalyzed by Ni3Sn4 Intermetallic Compound: A Combined Operando and Density Functional Theory Investigation
PublicationHydrogen production from methanol decomposition to syngas (H2 + CO) is a promising alternative route for clean energy transition. One major challenge is related to the quest for stable, cost-effective, and selective catalysts operating below 400 °C. We illustrate an investigation of the surface reactivity of a Ni3Sn4 catalyst working at 250 °C, by combining density functional theory, operando X-ray absorption spectroscopy, and high-resolution...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Combined Spectroscopic Methods of Determination of Density of Electronic States: Comparative Analysis of Diffuse Reflectance Spectroelectrochemistry and Reversed Double-Beam Photoacoustic Spectroscopy
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Electron Density from Balmer Series Hydrogen Lines and Ionization Temperatures in Inductively Coupled Argon Plasma Supplied by Aerosol and Volatile Species
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublicationMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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Fine-Tuning the Photocatalytic Activity of the Anatase {1 0 1} Facet through Dopant-Controlled Reduction of the Spontaneously Present Donor State Density
PublicationThe present study highlights the importance of the net density of charge carriers at the ground state on photocatalytic activity of the faceted particles, which can be seen as a highly underexplored problem. To investigate it in detail, we have systematically doped {1 0 1} enclosed anatase nanoparticles with Gd3+ ions to manipulate the charge carrier concentration. Furthermore, control experiments using an analogical Nb5+ doped...
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Radiation dose distributions in three dimensions from tomographic optical density scanning of polymer gels: II. Optical properties of the BANG polymer gel
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Evaluation by means of magneto-acoustic emission and Barkhausen effect of time and space distribution of magnetic flux density in ferromagnetic plate magnetized by a C-core
PublicationPokazano wyniki badań emisji magnetoakustycznej (EMA) i efektu Barkhausena (HEB) dla dwóch płyt stalowych o różnych wymiarach. Wyniki te są porównane z wynikami modelowania zjawiska EMA z wykorzystaniem metody elementów skończonych z uwzględniem efektu prądów wirowych. Uzyskano zadawalające dopasowanie modelu, który odtwarzał poszerzenie maksimum EMA oraz przesunięcie fazowe i zmianę amplitudy HEB.
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Electrical signatures of Nimbostratus and Stratus clouds in ground-level vertical atmospheric electric field and current density at mid-latitude station Swider, Poland
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Dermal microvessel density and maturity is closely associated with atherogenic dyslipidemia and accumulation of advanced glycation end products in adult patients with type 1 diabetes
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Spectroscopic and cytotoxic characteristics of (p-cymene)Ru(II) complexes with bidentate coumarins and density functional theory comparison with selected Pd(II) complexes
PublicationThis paper presents the synthesis of two new (p-cymene)-ruthenium(II) complexes with the bidentate coumarin ligands. Both complexes were characterized by FTIR spectroscopy, 1H NMR, 13C NMR, MS, elemental analysis and DFT calculations. The X-ray structure of complex 3a was also solved. The cytotoxic properties of both complexes were examined on human leukemia NALM-6 and HL-60 cells and melanoma WM-115 cells. The complexes possess...
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Anion–π recognition between [M(CN)6]3− complexes and HAT(CN)6: structural matching and electronic charge density modification
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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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Analysis of factors influencing the density of fatalities on national roads in poland = Analiza czynników wpływających na gęstość ofiar śmiertelnych na drogach krajowych w Polsce
PublicationW referacie przedstawiono doświadczenia innych krajów i wstępne wyniki badań wpływu wybranych czynników na gęstość i liczbę ofiar śmiertelnych wypadków drogowych na drogach krajowych w Polsce.
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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The K x-ray line structures of the 3d-transition metals in warm dense plasma
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K X-ray line energies as diagnostics of warm dense plasma
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Modeling of the K and L x-ray line structures for molybdenum ions in warm dense Z-pinch plasma
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The K X-ray line structures for a warm dense copper plasma
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Andrzej Okuniewski dr inż.
PeopleEducation 2010-2014: Department of Inorganic Chemistry, Faculty of Chemistry, Gdańsk University of TechnologyPhD in chemical sciences (chemical sciences - chemistry, inorganic chemistry) 2009-2010: Faculty of Chemistry, Gdańsk University of TechnologyMaster of Chemistry (applied chemistry) 2005-2009: Faculty of Chemistry, Gdańsk University of Technologychemical engineer (applied chemistry) 2002-2005: II High School Władysław Pniewski...
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Description of symmetrical prolate ellipsoid (sphere) magnetic signature parameters-Be = 50 mT, I = 70 deg, z = -10 m, a =4 m, e = 1, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid (sphere) magnetic signature parameters-Be = 50 mT, I = 70 deg, z = -100 m, a =4 m, e = 1, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid (sphere) magnetic signature parameters-Be = 50 mT, I = 70 deg, z = -50 m, a =4 m, e = 1, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid (sphere) magnetic signature parameters-Be = 50 mT, I = 70 deg, z = -10 m, a =4 m, e = 1, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid (sphere) magnetic signature parameters-Be = 50 mT, I = 70 deg, z = -20 m, a =4 m, e = 1, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – inclination of the Earth magnetic field.
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Description of parameters of symmetrical prolate ellipsoid magnetic signature.
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 50 m, q = 80 deg, j = 45 deg, a =4 m, e = 8, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 100 m, q = 90 deg, j = 135 deg, a =4 m, e = 1, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 10 m, q = 100 deg, j = 45 deg, a =4 m, e = 4, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 20 m, q = 100 deg, j = 45 deg, a =4 m, e = 8, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 200 m, q = 90 deg, j = 45 deg, a =4 m, e = 1, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 50 m, q = 100 deg, j = 45 deg, a =4 m, e = 8, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 200 m, q = 80 deg, j = 45 deg, a =4 m, e = 8, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 100 m, q = 90 deg, j = 45 deg, a =4 m, e = 4, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters -Be = 50 mT, I = 70 deg, z = 10 m, q = 80 deg, j = 45 deg, a =4 m, e = 8, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 100 m, q = 100 deg, j = 45 deg, a =4 m, e = 8, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.
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Description of symmetrical prolate ellipsoid magnetic signature parameters-Be = 50 mT, I = 70 deg, z = 20 m, q = 100 deg, j = 90 deg, a =4 m, e = 4, mr = 100
Open Research DataThe Earth magnetic field (Fig.1): BE – total magnetic flux density, BEx – x component of the Earth magnetic flux density, BEy = 0 y component of the Earth magnetic flux density, BEz – z component of the Earth magnetic flux density, I – the inclination of the Earth magnetic field.