Search results for: GOERTZEL DFT
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublicationThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...
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Hydration of simple amides. FTIR spectra of HDO and theoretical studies
PublicationZastosowano metodę ważonych widm różnicowych do opisu hydratacji amidów w roztworach wodnych: formamidu, N-metyloformamidu, N,N-dimetyloformaidu, acetamidu, N-metyloacetamidu, N,N-dimetyloacetamidu. Narzędziem wspomagającym interpretację wyników eksperymentalnych są struktury agregatów solwatacyjnych wokół cząsteczki substancji rozpuszczonej uzyskane na podstawie obliczeń teoretycznych metodą ab initio z korelacją elektronową...
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Comparison of effectiveness of musical sound separation algorithms employing neural networks.
PublicationNiniejszy referat przedstawia kilka algorytmów służących do separacji dźwięków instrumentów muzycznych. Zaproponowane podejście do dekompozycji miksów dźwiękowych opiera się na założeniu, że wysokość dźwięków w miksie jest znana, tzn. wejściem dla algorytmów jest przebieg zmian wysokości dźwięków składowych miksu. Proces estymacji fazy i amplitudy składowych harmonicznych wykorzystuje dopasowywanie zespolonych przebiegów harmonicznych...
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Tuning the work function of graphite nanoparticles via edge termination
PublicationGraphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation behaviour in LIBs, and the potential of zero charge of electrocatalysts and supercapacitors. Using large scale density functional theory (DFT) calculations, we find that the surface termination of multilayer...
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Mechanism of Li nucleation at graphite anodes and mitigation strategies
PublicationLithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted FirstPrinciples studies to elucidate...
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Electronic structure of TbBa2Cu3O7
PublicationW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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Symmetrical and unsymmetrical diphosphanes with diversified alkyl, aryl and amino substituents
PublicationWe present the comprehensive study of diphosphanes with diversified substituents regarding their syntheses, structures, and properties. To this end, we have synthesized a series of novel unsymmetrical alkyl, aryl and amino-substituted diphosphanes of the general formula R1R2P-PR3R4 (where R1, R2, R3, R4 = tBu, Ph, Et2N or iPr2N) via salt metathesis reactionof halophosphanes with metal phosphides in high yield. We vastly expanded...
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Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories
PublicationThe understanding of the 5-bromouracil (BrU) based photosensitization mechanism of DNA damage is of large interest due to the potential applications in photodynamic therapy. Photoinduced electron transfer (ET) in BrU labeled duplexes comprising the 50 -GBrU or 50 -ABrU sequence showed that a much lower reactivity was found for the 50 -GBrU pattern. Since the ionization potential of G is lower than that of A, this sequence selectivity...
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Mechanochemically synthesized Mn3O4@β-cyclodextrin mediates efficient electron transfer process for peroxymonosulfate activation
PublicationThe rational surface engineering of heterogeneous catalysts is of great significance in advanced oxidation processes (AOPs) for eliminating refractory contaminants but remains challenging. In this study, β-cyclodextrin modified Mn3O4 (Mn3O4@β-CD) was prepared through a mechanochemical approach for peroxymonosulfate (PMS) activation, which achieved efficient bisphenol A (BPA) removal via electron transfer process (ETP). The reactive...
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Applying response surface method to optimize the performance of a divergent-chimney solar power plant
PublicationOne of the effective tools to generate electricity from solar energy is Divergent-chimney solar power plant (DSPP). Divergent and cylindrical chimneys of solar power plants have different performances considering turbine pressure drop ratio (ft). For the first time, the divergent angle (DA) and solar radiation (SR) interaction effects on 〖ft〗_opt are discussed through applying the Computational Fluid Dynamics (CFD) and Response...
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Badania i analiza właściwości szerokopasmowej sieci dostępowej FDS-1 HL firmy BIATEL
PublicationDokonano analizy szerokopasmowej sieci dostępowej FDS-1HL firmy Biatel i opracowano szczegółową metodologię badań. Przedstawiono wyniki przeprowadzonych badań i opracowane wnioski dot.: parametrów styku abonenckiego, jakości transmisji danych, poprawności działania łącza dostępu podstawowego ISDN oraz systemu zarządzania i utrzymania
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Meander anisotropic magnetoresistance bridge geomagnetic sensors
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Distribution of Relaxation Times analysis results of impedance measured in function of temperature on porous SrTi0.50Fe0.50O3-d oxygen electrode sintered at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.50Fe0.50O3-d oxygen electrodes sintered at 800 °C. Electrochemical impedance spectroscopy were measured at 800 °C; 750 °C and 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof. Ciucci’s group, was used...
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Distribution of Relaxation Times analysis results of impedance measured in function of temperature on porous SrTi0.30Fe0.70O3-d oxygen electrode sintered at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. Electrochemical impedance spectroscopy were measured at 800 °C; 750 °C and 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof. Ciucci’s group, was used...
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Distribution of Relaxation Times analysis results of impedance measured in function of temperature on porous SrTi0.65Fe0.35O3-d oxygen electrode sintered at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.65Fe0.35O3-d oxygen electrodes sintered at 800 °C. Electrochemical impedance spectroscopy were measured at 800 °C; 750 °C and 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof. Ciucci’s group, was used...
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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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Distribution of relaxation times as a method of separation and identification of complex processes measured by impedance spectroscopy
PublicationImpedance spectroscopy is one of the most commonly performed measurements to characterize electronic and electrochemical systems. Impedance spectra have limited resolution and many different processes may overlap what could be the reason of obstructions in its proper later analysis. Up to date, there are three approaches to solve this problem: examining impedance spectra itself, fitting spectra with equivalent circuits, and calculating...
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Differentiation Between Spirits According to Their Botanical Origin
PublicationAgricultural distillates are used for the production of spirit beverages. As more and more products with a specific botanical composition specified on the label are produced (e.g. rye vodkas, wheat vodkas and Polish Vodka, which cannot be produced with the addition of maize distillate), it is necessary to look for quicker and more accurate methods allowing the determination of botanical origin of alcoholic beverages and materials...
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An Empirical Propagation Model for Mobile Radio Links in Container Terminal Environment
PublicationIn this paper, a novel empirical propagation model for mobile radio links in a container terminal environment is presented. Measurement propagation research carried out in the Deepwater Container Terminal (DCT) in Gdańsk, Poland is described, and the investigated environment is characterized. The results of the statistical evaluation of the new model are discussed. In addition, statistical tuning of the Walfisch–Ikegami model for...
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Wpływ parametrów szlifowania na chropowatość powierzchni stali 1.0562 w stanie zmiękczonym
PublicationPrzedstawiono wyniki badań procesu szlifowania elementów konstrukcyjnych ze stali stopowej 1.0562 w stanie zmiękczonym. Przeanalizowano wpływ głębokości szlifowania ae i prędkości posuwu wzdłużnego przedmiotu vft na chropowatość powierzchni. Zaprezentowano wartości parametrów chropowatości Ra, Rz i Rt możliwe do uzyskania w przyjętych warunkach badań.
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MULTIEQUATION MODELS AS DIAGNOSTIC TOOLS FOR MEASURING THE OPERATIONAL FLUIDITY OF THE CONTAINER HANDLING TERMINAL
PublicationThe article presents the continuation of the authors’ research on the problem of the operational fluidity of cargo handling sea terminals, based on the example of the DCT. The article presents a solution based on the multiequation models and applied to analyze the operational fluidity of terminals in the transshipment and feeder relation. To provide a solution to the problem of the functioning of sea-land supply chains at the terminal,...
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Distribution of Relaxation Times analysis results of impedance measured at 700 °C on porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at different temperatures
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at different temperatures (800 °C, 900 °C and 1000 °C). Electrochemical impedance spectroscopy were measured at 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof....
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Distribution of Relaxation Times analysis results of impedance measured at 700 °C on porous SrTi0.50Fe0.50O3-d oxygen electrodes sintered at different temperatures
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.50Fe0.50O3-d oxygen electrodes sintered at different temperatures (800 °C, 900 °C and 1000 °C). Electrochemical impedance spectroscopy were measured at 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof....
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Distribution of Relaxation Times analysis results of impedance measured at 700 °C on porous SrTi0.65Fe0.35O3-d oxygen electrodes sintered at different temperatures
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.65Fe0.35O3-d oxygen electrodes sintered at different temperatures (800 °C, 900 °C and 1000 °C). Electrochemical impedance spectroscopy were measured at 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof....
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Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins
PublicationWater properties may significantly affect protein stability. Osmolytes are compounds that intrinsically affect water in many different ways and thus can influence proteins with this type of indirect mechanism. In this study, we characterize water properties in ternary solutions: model–water–osmolyte, with two model molecules: N-methylacetamide (NMA) and dimethyl sulfoxide (DMSO) and two osmolytes: glycine betaine (TMG)and urea....
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublicationThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublicationWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
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Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines
PublicationThiophosphinoylation of N-methyl p-substituted benzohydroxamic acids using disulfanes (method A) or diphenylphosphinothioyl chloride (method B) provides only one conformer of the respective O-phosphothioyl derivative (Xray and NMR analysis). Undergoing the P-transamidoxylation reaction is an evidence of the reversibility of thiophosphinoylation. Only those products containing strong EWG substituents in the aroyl residue or bulky...
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublicationThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Incorporation of human and organizational factors into qualitative and quantitative risk analyses.
PublicationArtykuł obejmuje aktualne zagadnienia dot. uwzględniania czynników ludzkich w analizie ryzyka i zarządzaniu bezpieczeństwem złożonych obiektów podwyższonego ryzyka. Podkreśla się rosnącą świadomość, że eksploatacja złożonych systemów wyposażonych w środki bezpieczeństwa i redundancyjne systemy sterowania / zabezpieczeń, może spowodować większą zależność systemów od czynników ludzkich i organizacyjnych.
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Tranzystory organiczne
PublicationW artykule przedstawiono budowę, zasady działania i niektóre podstawowe charakterystyki organicznych tranzystorów polowych w oparciu o przegląd najnowszych publikacji naukowych dotyczących tematu. Omówiono tranzystory cienkowarstwowe TFT i typu SIT wykonane uproszczoną technologią z elastycznych i częściowo uporządkowanych materiałów organicznych. Zwrócono uwagę na koncepcję tranzystora molekularnego.
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Gate Driver with Overcurrent Protection Circuit for GaN Transistors
PublicationThe improvement of the gate driver for GaN transistor is presented in this paper. The proposed topology contains the overcurrent protectionwith the two-stage turning off and independent control of turn on and off time of the GaN transistor. The operation of driver and its application in thehalf-bridge converter are described using both simulation and prototype measurements. The overcurrent protection was tested in Double Pulse...
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Piotr Kołodziejek dr inż.
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Effective Permeability of Multi Air Gap Ferrite Core 3-Phase Medium Frequency Transformer in Isolated DC-DC Converters
PublicationThe magnetizing inductance of the medium frequency transformer (MFT) impacts the performance of the isolated dc-dc power converters. The ferrite material is considered for high power transformers but it requires an assembly of type “I” cores resulting in a multi air gap structure of the magnetic core. The authors claim that the multiple air gaps are randomly distributed and that the average air gap length is unpredictable at the...
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Fibres from recycled post-consumer tyres for concrete reinforcement
PublicationW pracy przedstawiono aktualną sytuację dot. wykorzystania drutu stalowego z recyklingu opon samochodowych. Przedstawiono wyniki badań przeprowadzonych w laboratorium Katedry Konstrukcji Betonowych i Technologii Betonu nad zastosowaniem włókien stalowych z recyklingu do zbrojenia betonu. Otrzymane wyniki porównano z próbkami fibrobetonu uzyskanego na bazie przemysłowo produkowanych włókien stalowych.
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Eksperymentalna weryfikacja przydatności wybranych parametrów standardu MPEG-7 w procesie klasyfikacji dźwięków instrumentów muzycznych
PublicationObecnie stosowane metody wyszukiwania informacji muzycznej w internecie bazują na parametrycznym opisie zawartości danych multimedialnych. W standardzie MPEG-7 w części dotyczącej sygnałów fonicznych zawarto opis oparty w dużej mierze o analizę widmową, przy czym dla dźwięków muzycznych parametryzowane jest widmo FFT fragmentu stanu quasi-ustalonego.
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Sabina Szymczak dr inż.
PeopleI am a Research & Teaching Assistant Professor at the Faculty of Management and Economics at Gdańsk University of Technology (GdanskTech). Currently I am a member of the Department of Statistics and Econometrics. I got my PhD degree in Economics from Faculty of Management and Economics at GdanskTech. I got my M. Sc. degree in Mathematics and my B. Eng. degree in Technical Physics (Specialization: Applied Computer Science) both...
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Magnetic field maps of an astable multivibrator in frequency range from 30 MHz to 3 GHz – spatial detection
Open Research DataThe data presents a result of near field measurements of electromagnetic emissions radiated from the PCB of a small electronic device. An efficient method of modelling the magnetic and electric field emissions is the measurements in the near field using electric and magnetic probes. The attached files contain magnetic field maps created on based measurements...
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Magnetic field maps of an astable multivibrator in frequency range from 100 kHz to 50 MHz
Open Research DataThe data presents a result of near field measurements of electromagnetic emissions radiated from the PCB of a small electronic device. An efficient method of modelling the magnetic and electric field emissions is the measurements in the near field using electric and magnetic probes. The attached files contain magnetic field maps created on based measurements...
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Electric field maps of an astable multivibrator in frequency range from 30 MHz to 3 GHz
Open Research DataThe data presents a result of near field measurements of electromagnetic emissions radiated from the PCB of a small electronic device. An efficient method of modelling the magnetic and electric field emissions is the measurements in the near field using electric and magnetic probes. The attached files contain electric field maps created on based measurements...
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Activated sodium percarbonate-ozone (SPC/O3) hybrid hydrodynamic cavitation system for advanced oxidation processes (AOPs) of 1,4-dioxane in water
PublicationHydrodynamic cavitation (HC) was employed to activate sodium percarbonate (SPC) and ozone (O3) to degrade recalcitrant 1,4-dioxane. The degradation efficiency > 99 % with a rate constant of 4.04 × 10−2 min−1 was achieved in 120 min under the optimal conditions of cavitation number (Cv) 0.27, pH 5, molar ratio of oxidant to pollutant (rox) 8, ozone dose of 0.86 g h−1 under 25 ± 2 °C with initial concentration of 1,4-dioxane 100...
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Mecz Energa Basket Ligi Kobiet w koszykówce
EventsEnerga Basket Ligi Kobiet w koszykówce: DGT AZS Politechnika Gdańska – Energa Toruń
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3-phase medium frequency transformer for a 100kW 1.2kV 20kHz Dual Active Bridge converter
PublicationThe article presents a three-phase Medium Frequency Transformer being a part of a 100kW 1.2kV 20kHz Dual Active Bridge DC-DC converter. The transformer design is detailed focusing on winding and core power loss calculation. The high power three-phase MFT prototype is presented. The experimental results include the transformer impedance characteristics, no load test and three-phase DAB full load test waveforms
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Decisional-DNA-Based Digital Twin Implementation Architecture for Virtual Engineering Objects
PublicationDigital twin (DT) is an enabling technology that integrates cyber and physical spaces. It is well-fitted for manufacturing setup since it can support digitalized assets and data analytics for product and process control. Conventional manufacturing setups are still widely used all around the world for the fabrication of large-scale production. This article proposes a general DT implementation architecture for engineering objects/artifacts...
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Electrochemical, theoretical and surface physicochemical studies of the alkaline copper corrosion inhibition by newly synthesized molecular complexes of benzenediamine and tetraamine with π acceptor
PublicationTwo charge transfer complexes, namely [(BDAH)+(PA−)] CT1 [(BTAH)2+(PA−)2] and CT2 (BDAH = 1,2-benzenediamine, BTAH = 1,2,4,5-benzenetetramine, and PA− = 2,4,6-trinitrophenolate), were synthesized and fully characterized using various spectroscopic techniques. CT1 and CT2 were tested as inhibitors to effectively control the uniform and anodic corrosion processes of copper in an alkaline electrolyte (1.0 M KOH) using various electrochemical...
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Anticancer and antimicrobial properties of novel η6-p-cymene ruthenium(ii) complexes containing a N,S-type ligand, their structural and theoretical characterization
PublicationRuthenium(II) complexes are lately of great scientific interest due to their chemotherapeutic potential asanticancer and antimicrobial agents. Here we present the synthesis of new pyrazole carbothioamidederivatives and their four arene–ruthenium complexes. The title compounds were characterized with theapplication of IR, NMR, mass spectrometry, elemental analysis and X-ray diffraction. Additionally, for newcomplexes DFT calculations...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Conformation Properties, Chiroptical Spectra, and Molecular Self-Assembly of 2,3-Piperazinodiones and Their Dithiono Analogues
PublicationRodzina chiralnych cyklicznych oksamidów została otrzymana przez kondensację optycznie czynnych 1,2-diamin ze szczawianem dietylu. Tionowanie produktów odczynnikiem Lawessona doprowadziło do chiralnych 2,3-dipiperazynodionów. Geometrie cząsteczkowe badano z użyciem obliczeń kwantowo-mechanicznych DFT i porównano z wynikami analizy krystalograficznej. Sześcioczłonowy pierścień heterocykliczny przyjmuje konformację półkrzesłową,...
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A novel (Ti/Ce)UiO-X MOFs@TiO2 heterojunction for enhanced photocatalytic performance: Boosting via Ce4+/Ce3+ and Ti4+/Ti3+ redox mediators
PublicationTitanium-substituted cerium-oxo-based UiO MOFs with terephthalate linkers modified by various groups (–Br, –NH2, –NO2) or their derivatives (N-heterocyclic or biphenyl groups) were combined with titanium dioxide in a multistep route to obtain a core-shell-like architecture. DFT simulations showed that Ce- and bimetallic Ti/Ce- MOFs exhibited different charge compensation. Extended characterization revealed the formation of heterojunctions between...