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Search results for: ab initio calculations
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Selective detection of F- by chromogenic tetrazole receptor
PublicationA chromogenic anion host 4, containing two amide functionalities linked to azo dye and tetrazole rings was synthesized and its complexes with various anions were investigated. The results show that receptor 4 can recognize selectively biologically important F- ion. The binding affinity for F- was investigated by naked-eye colour change, UV-Vis and 1H NMR spectroscopy. Addition F- ion in CH3CN and DMSO to receptor 4 cause a colour...
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A spatio-temporal approach to intersectoral labour and wage mobility
PublicationThe article presents the spatio-temporal approach for intersectoral labor and wage mobility. Analyses of interindustry mobility were performed with the use of general entropy mobility indices (GEMM). Spatio- temporal approach was obtained thanks to the separate measurement of spatial autocorrelation and regression for each set of sectoral wage and employment structure and was conducted in each year of the research period separately....
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A Spatio-temporal Approach to Intersectoral Labour and Wage Mobility
PublicationThe article presents the spatio-temporal approach for intersectoral labor and wage mobility. Analyses of interindustry mobility were performed with the use of general entropy mobility indices (GEMM). Spatio-temporal approach was obtained thanks to the separate measurement of spatial autocorrelation and regression for each set of sectoral wage and employment structure and was conducted in each year of the research period separately....
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Comparison of the coordination geometries of Zn(II) and Cd(II) ions in complexes with water, methanol and bulky aryloxysilanethiolate ligands
PublicationZinc and cadmium complexes containing silanethiolate anions and methanol or water were synthesized and characterized by X-ray diffraction, FT-IR and NMR spectroscopy, and DFT calculations. Contrary to zinc, the cadmium ion utilizes very weak donors to complete its coordination sphere; it forms contacts to phenyl rings of the silanethiolate ligand. Two zinc analogs of the general formula [Zn{SSi(OAr)3}2(L)2] where L = CH3OH (2)...
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Crystal structure and physical properties of new Ca2TGe3 (T = Pd and Pt) germanides
PublicationThe crystallographic, electronic transport and thermal properties of Ca2PdGe3 and Ca2PtGe3 are reported. The compounds crystalize in an ordered variant of the AlB2 crystal structure, in space group P6/mmm, with the lattice parameters a = 8.4876(4) Å/8.4503(5) Å and c = 4.1911(3) Å/4.2302(3) Å for Ca2PdGe3 and Ca2PtGe3, respectively. The resistivity data exhibit metallic behavior with residual-resistivity-ratios (RRR) of 13 for...
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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublicationWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
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Spectral reflectance and transmission modeling of multi-cavity Fabry-Pérot interferometer with ZnO thin films
PublicationIn this paper spectral reflectance and transmission of a low-coherence fiber-optic Fabry-Pérot interferometer with thin ZnO layers is analyzed using a multi-cavity approach. In the investigated setup two standard single-mode optical fibers (SMF-28) with thin ZnO films deposited on their end-faces form an extrinsic Fabry-Pérot interferometer with air cavity. Calculations of the spectral response of the interferometer were performed...
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Modeling energy consumption of parallel applications
PublicationThe paper presents modeling and simulation of energy consumption of two types of parallel applications: geometric Single Program Multiple Data (SPMD) and divide-and-conquer (DAC). Simulation is performed in a new MERPSYS environment. Model of an application uses the Java language with extension representing message exchange between processes working in parallel. Simulation is performed by running threads representing distinct process...
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Analysis of The Behavior of Foundations of Historical Buildings
PublicationThe article is devoted to the analysis of the behavior of the foundations of historic buildings. Some basic aspects of foundation engineering are discussed, with an emphasis placed on its development, applied techniques, and materials. Several different approaches and methods for the analysis of foundations of historical buildings are presented. A particular analysis has been focused on an example of a typical stone foundation...
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Application of the fluid–structure interaction technique for the analysis of hydrodynamic lubrication problems.
PublicationFluid–structure interaction technique seems to be one of the most promising possibilities for theoretical analysis of lubrication problems. It allows coupling of different physical fields in one computational task, taking into account the interaction between them. In this article, two sets of fluid–structure interaction analyses focusing on the bearing performance evaluation are presented. One analysis was applied to a water-lubricated...
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Numerical Analysis of Impact of Energy Buoy Anchoring Configurations on its Motion and Efficiency
PublicationThis paper presents a numerical analysis of the impact of energy buoy mooring configurations on its movement on the wave and effectiveness. The method used to analyse the buoy movement modelling in six degrees of freedom was described in a paper presented at the Conference 2011. Simulations of the buoy movement in regular wave and power calculations were conducted for several configurations of anchoring systems and position of...
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Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties
PublicationExperiments performed in recent years on positron scattering from molecular hydrogen indicated a rise of the total cross section in the limit of zero energy, but essentially disagree on the amplitude of this rise. Mitroy and collaborators [J.-Y. Zhang et al., Phys. Rev. Lett. 103, 223202 (2009)] predicted a scattering length somewhat different from values deduced experimentally. Using a Markov chain Monte Carlo modified effective...
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Effect of Pendolino high-speed rail on the structure of buildings located the proximity of the railway tracks
PublicationThe following research focuses on the dynamic analysis of the impact of the high-speed train inducted vibrations on the structures located near railway tracks. The office complex chosen as the subject of calculations is located in the northern part of Poland, in Gdańsk, in the proximity of Pendolino, the high speed train route. The high speed trains are the response for the growing needs for more efficient railway system. However...
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Site-selective magnetic order of neptunium inNp2Ni17
PublicationWe present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...
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Analysis of the Impact of Charging Electric Cars on the Power System Load
PublicationThe paper presents ways of integrating electric cars with the power system. In connection with this, daily load curves in the average working day have been developed in the G2V (Grid-to-Vehicle) and V2G (Vehicle-to-Grid) variants. The G2V solution consists in unidirectional energy flow from the power system to a vehicle’s battery. The V2G solution consists in bi-directional energy exchange between the power system and electric...
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ENHANCED MASTER CYCLE - SIGNIFICANT IMPROVEMENT OF STEAM RANKINE CYCLE
PublicationThe present paper focuses on an enhancement of the Master Cycle. In the first part, the paper presents a classical Master Cycle which is a modification of the double reheat Rankine cycle. This modification allows to slightly increase efficiency, resolves problems caused by superheated steam on bleeds and decreases mass flow rate of steam directed to reheat. These improvements include the implementation of a tuning turbine from...
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New Tetragonal ReGa5(M) (M = Sn, Pb, Bi) Single Crystals Grown from Delicate Electrons Changing
PublicationSingle crystals of the new Ga-rich phases ReGa~5(Sn), ReGa~5(Pb) and ReGa~5(Bi) were successfully obtained from the flux method. The new tetragonal phases crystallize in the space group P4/mnc (No. 128) with vertex-sharing capped Re2@Ga14 oblong chains. Vacancies were discovered on the Ga4 and Ga5 sites, which can be understood as the direct inclusion of elemental Sn, Pb and Bi into the structure. Heat capacity measurements were...
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Design and Experiments of a Piezoelectric Motor Using Three Rotating Mode Actuators
PublicationThis paper represents a numerical and experimental investigation of the multicell piezoelectric motor. The proposed design consists of three individual cells that are integrated into the stator, double rotor, and a preload system combined into a symmetrical structure of the motor. Each of the cells is characterized by a traveling wave and rotating mode motor. A finite element numerical analysis is carried out to obtain optimal...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
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Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
PublicationThe electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT +HIA, and DFT+ED). The influence of the electron correlations and the spin-orbit coupling on the magnetic properties has been examined. The DFT+U method predicts both atoms to carry local magnetic moments (spin and orbital) contrary to a nonmagnetic...
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CFD-based evaluation of current-carrying capacity of power cables installed in free air
PublicationEvaluation of current-carrying capacity of power cables and selection of cross-sectional area of their conductors are mainly performed in accordance with requirements of EN, IEC or IEEE standards. However, these standards do not provide all methods of cables installation and location which occur in practice. Thus, in some cases, performance of advanced modeling of various thermal phenomena, affecting power cables current-carrying...
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The dynamics of total outputs of Indonesian industrial sectors: A further study
PublicationThe purpose of the current study is to extend the previous studies which analyze the impacts of final demands modifications on the total outputs of industrial sectors of a particular country. More specifically, the study conducts the analysis regarding the impacts on the total outputs of Indonesian industrial sectors. The study employs a demand-pull Input-Output (IO) quantity model, one of the calculation instruments in the IO...
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Visualization of a lifeboat motion during lowering along ship’s side
PublicationThis paper presents description of a computer program for motion visualization of a lifeboat lowered along ship’s side. The program is a post-processor which reads results of numerical calculations of simulated objects’ motions. The data is used to create scene composed of 3D surfaces to visualize mutual spatial positions of a lifeboat, ship’s side and water waving surface. Since the numerical data contain description of a simulation...
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Numeryczna analiza dynamiczna wieszaków w łukowym wiadukcie kolejowym. Analiza przypadku
PublicationW artykule przedstawiono analizę dynamiczną wiaduktu kolejowego w ciągu Centralnej Magistrali Kolejowej zlokalizowanego koło Huty Zawadzkiej. W analizie zwrócono szczególną uwagę na lokalną odpowiedź wieszaków na obciążenie przejeżdżającym pociągiem oraz wiatrem. Obliczenia przeprowadzono na podstawie wykonanego modelu MES. Zweryfikowano poprawność modelu poprzez porównanie uzyskanych wyników z wartościami pomierzonymi. Przeprowadzono...
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Wydłużanie krzywej przejściowej w analitycznej metodzie projektowania
PublicationW pracy przedstawiono problematykę wydłużania krzywych przejściowych, wykorzystując do tego celu analityczną metodę projektowania. Podstawę analizy stanowiły obliczenia numeryczne przeprowadzone dla szerokiego zestawu parametrów charakteryzujących standardowy układu geometryczny. Po sformułowaniu odpowiednich zależności teoretycznych rozpatrzono kwestie znaczenia wielkości promienia łuku kołowego i kąta zwrotu trasy na uzyskane...
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Skutki zwarć łukowych w średnionapięciowych rozdzielnicach okrętowych z izolacją powietrzną
PublicationW artykule scharakteryzowano moc i napięcie łuku, jak również przedstawiono model termodynamiczny służący do obliczania ciśnienia i temperatury gazów w otoczeniu łuku zwarciowego. Przedstawiono przykładowy układ elektrowni okrętowej i zasilania najważniejszych odbiorników na statku do przewozu kontenerów, w tym 600 kontenerów chłodzonych. Na podstawie parametrów prądnic i silników, odbiorników zasilanych z rozdzielnicy głównej...
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Modyfikacja połączenia dźwigara ze słupem w konstrukcji stalowej Terminalu T2 Portu Lotniczego w Gdańsku
PublicationW2015 r. ukończono rozbudowę Terminalu T2 Portu Lotniczego im. Lecha Wałęsy wGdańsku. Politechnika Gdańska pełniła nadzór naukowy nad rozbudową obiektu. Wykonano wiele analiz, których celem była weryfikacja pracy konstrukcji w fazach montażu oraz w stanie docelowym. Wnioski z przeprowadzonych badań doprowadziły do modyfikacji oparcia dźwigarów dachowych na stalowych słupach nośnych, z uwagi na stwierdzone lokalne przekroczenia...
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Modelowanie losowych imperfekcji geometrycznych przestrzennych konstrukcji metalowych
PublicationImperfekcje geometryczne zbiorników, silosów i powłok siatkowych mogą znaczą-co wpłynąć na ich nośność, a więc powinny być one uwzględniane w obliczeniach komputerowych i w procesie projektowania. Wykazano, że przy podstawowych obcią-żeniach, działających na tego typu konstrukcje, tj. podciśnieniu oraz naporu wiatru i śniegu (w przypadku powłok siatkowych), wykazują wyraźne różnice w porównaniu z analogicznymi wynikami dla tych...
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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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Measurements of the rms currents in two phases in a ship power station with two generators operating in parallel
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing the rms...
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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 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 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 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 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 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 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 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 second singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic 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
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 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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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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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 first singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic 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
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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Determination of the ratio resistors in the input circuits of the NTC10k thermistor calibration system
Open Research DataThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Measurements of the fundamental harmonic frequency of voltages on main bars in a ship power station
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing the fundamental...
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Measurements of the rms voltages on main bars in a ship power station with two generators operating in parallel
Open Research DataThe presented dataset is part of research focusing on the assessment of metrological properties of the instrument, Estimator/Analyzer (E/A v.2), developed and made at the Faculty of Electrical Engineering, Department of Marine Electrical Power Engineering of Gdynia Maritime University. The attached dataset contains processed data, expressing the rms...
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Polyacrylamide substrate viscosity impact on temozolomide activity in glioblastoma cells by flow cytometry and rheological measurements
Open Research DataDataset includes raw data on cell lines LN-229 and LN-18 treated with temozolomide measured by flow cytometry, rheometry and cell projections. It also includes calculations necessary for creation of figures and conclusions based on those figures in the publication titiled: "Substrate viscosity impairs temozolomide-mediated inhibition of glioblastoma...
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Wielokryterialna analiza porównawcza lokalizacji źródeł wytwórczych energii elektrycznej
PublicationArtykuł przedstawia ranking lokalizacji czterech źródeł wytwórczych energii elektrycznej: biogazowni rolniczej, biogazowni utylizacyjnej oraz dwóch elektrowni fotowoltaicznych, wykonany przy użyciu połączonych metod Analitycznego Procesu Hierarchicznego (AHP) oraz taksonomii numerycznej. Omówiono zalety połączenia metod, przedstawiono przykład zastosowania oraz wskazano kryteria o największym i najmniejszym wpływie na realizację...