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Search results for: TD-DFT
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Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Open Research DataThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
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The reactivity of 1,1-dichloro-2,2-di-tert-butyldiphosphane towards lithiated metal carbonyls: a new entry to phosphanylphosphinidene dimers
PublicationReactions of [Cp*(OC)3M]Li (Cp* = C5Me5, M = Mo, W) towards t-Bu2P–PCl2 lead to the formation of phosphanylphosphinidene dimers [Cp*(OC)3M(η2-t-Bu2P–P)]2 in fairly good yields. The formation of a tetraphosphorus ligand proceeds via reductive dimerization of t-Bu2P–P units. NMR, X-ray investigations and DFT calculations show that the resulting tetraphosphorus ligand has a structure of dication t-Bu2P+=P–P=P+t-Bu2.
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Ab-initio study of electrical and optical properties of allylamine
PublicationThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between...
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Syntheses and structures of the first terminal phosphanylphosphido complexes of molybdenum(IV)
PublicationThe reactions of R2P-P(SiMe3)Li (R = tBu, iPr2N) with [Cp2MoCl2] yield terminal phosphanylphosphido complexes formally via the insertion of the phosphinidene P-atom into the C - H bond of a cyclopentadienyl ring and the migration of the hydrogen atom or SiMe3 moiety to the molybdenum centre. Solid state structures of [Cp(C5H4P-PtBu2)MoH], [Cp(C5H4P-PtBu2)Mo(SiMe3)] and [Cp{C5H4P-P(NiPr2)2}Mo(SiMe3)] were established by single crystal...
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Ab-initio study of electrical and optical properties of allylamine
PublicationThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule...
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Adam Dąbrowski dr inż.
PeopleAdam Dabrowski has obtained a PhD in mechanical engineering from Gdańsk University of Technology and MSc. degree in mechatronics from Technische Universität Hamburg. He has an industry experience in Institute of Aviation Engineering Design Center (Warsaw, Poland) and SICK AG (Hamburg, Germany). Additionally, as an assistant at Gdansk University of Technology he teaught courses on mechanics, space mechanisms and dynamics of space...
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WIMiO - MiBM 1 - Matematyka II - Projekt 2021/2022 (N.Jarzębkowska)
e-Learning CourseseKurs dla przedmiotu Matematyka II - projektdla kierunku Mechanika i Budowa Maszyn (sem. 2) WIMiO
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WIMiO - PiBJ 1 - Matematyka II - Projekt 2021/2022 (N.Jarzębkowska)
e-Learning CourseseKurs dla przedmiotu Matematyka II - projektdla kierunku Projektowanie i Budowa Jachtów (sem. 2) WIMiO
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Using A Particular Sampling Method for Impedance Measurement
PublicationThe paper presents an impedance measurement method using a particular sampling method which is an alternative to DFT calculation. The method uses a sine excitation signal and sampling response signals proportional to current flowing through and voltage across the measured impedance. The object impedance is calculated without using Fourier transform. The method was first evaluated in MATLAB by means of simulation. The method was...
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The Reactivity of the Imine Bond within Polynuclear Nickel(II) Complexes
PublicationThree novel Ni complexes with the Schiff base ligand 2-methoxy-6-(E-2-pyridyliminomethyl)-phenol (L1) are described. In comparison with the similar 2-(pyridine-2-ylimino-methyl)phenol (pymp), the mode of coordination of L1 is altered due to the presence of methoxy substituent introducing the sterical hindrance. During the synthesis of the complexes, partial hydrolysis of the ligand was observed. Since such immediate hydrolysis...
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Sulfurization of phosphanylphosphinidene ligand: Access to phosphinothioyltrithiophosphonato platinum(II) complexes
PublicationThe reactivity of phosphanylphosphinidene Pt(0) complexes [DppePt(η2-P–PtBu2)] (1) and [(pTol3P)2Pt(η2-P–PtBu2)] (2) toward sulfur was studied. Reactions of 1 and 2 with an excess of sulfur led to the formation of the first transition metal complexes 3 and 4 with phosphinothioyltrithiophosphonato ligands with the formula [tBu2P(=S)–P(=S)S2]2-. In contrast to previous reports on the phosphanylphosphinidene moiety sulfurization,...
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Metody projektowania ułatwiającego testowanie dla układów cyfrowych
PublicationPrzedstawiono przegląd metod ułatwiających testowanie DFT (Design for Testability) dla układów cyfrowych. Zaprezentowano metody stosowane na poziomie układów scalonych, pakietów oraz systemów elektronicznych. Pokazano heurystyczne metody projektowania pozwalające na zwiększenie sterowalności i obserwowalności układów oraz metody strukturalne, a wśród nich układy BILBO (Built-In Logic Block Observer), BIST (Built-In Self Test),...
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Big Data processing frameworks - 2022
e-Learning CoursesInformatics, postgraduate studies Data Engineering, undergraduate studies
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Big Data processing frameworks - 2023
e-Learning CoursesInformatics, postgraduate studies Data Engineering, undergraduate studies
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Big Data processing frameworks - 2024
e-Learning CoursesInformatics, postgraduate studies Data Engineering, undergraduate studies
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Are you a Strategic Thinker? Summer 21/22 - Nowy
e-Learning CoursesThe course explores strategic management choices along with the role of innovation in creating sustainable competitive advantage. It introduces frameworks and tools of strategic management (e.g. how to analyze organizations in their industry context and how to design and execute a coherent strategy). Concepts such as value creation, product diversification, clustering and open innovation will be explored to understand how entrepreneurs...
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Are you a Strategic Thinker? Summer 22/23
e-Learning CoursesThe course explores strategic management choices along with the role of innovation in creating sustainable competitive advantage. It introduces frameworks and tools of strategic management (e.g. how to analyze organizations in their industry context and how to design and execute a coherent strategy). Concepts such as value creation, product diversification, clustering and open innovation will be explored to understand how entrepreneurs...
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Are you a Strategic Thinker? WINTER 23/24
e-Learning CoursesThe course explores strategic management choices along with the role of innovation in creating sustainable competitive advantage. It introduces frameworks and tools of strategic management (e.g. how to analyze organizations in their industry context and how to design and execute a coherent strategy). Concepts such as value creation, product diversification, clustering and open innovation will be explored to understand how entrepreneurs...
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Are you a Strategic Thinker? WINTER 24
e-Learning CoursesThe course explores strategic management choices along with the role of innovation in creating sustainable competitive advantage. It introduces frameworks and tools of strategic management (e.g. how to analyze organizations in their industry context and how to design and execute a coherent strategy). Concepts such as value creation, product diversification, clustering and open innovation will be explored to understand how entrepreneurs...
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Are you a Strategic Thinker? SUMMER 23/24
e-Learning CoursesThe course explores strategic management choices along with the role of innovation in creating sustainable competitive advantage. It introduces frameworks and tools of strategic management (e.g. how to analyze organizations in their industry context and how to design and execute a coherent strategy). Concepts such as value creation, product diversification, clustering and open innovation will be explored to understand how entrepreneurs...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Emerging oxidized and defective phases in low-dimensional CrCl3
PublicationTwo-dimensional (2D) magnets such as chromium trihalides CrX3 (X ¼ I, Br, Cl) represent a frontier for spintronics applications and, in particular, CrCl3 has attracted research interest due its relative stability under ambient conditions without rapid degradation, as opposed to CrI3. Herein, mechanically exfoliated CrCl3 flakes are characterized at the atomic scale and the electronic structures of pristine, oxidized, and defective...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublicationTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
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Optical and photocatalytic properties of rare earth metal-modified ZnO quantum dots
PublicationA series of novel ZnO quantum dots modified with rare earth metals was successfully prepared by a simple sol-gel approach. The effects of types (Eu, Er, Tb, Yb, Ho, La) and amounts (from 0.09 to 0.45 mmol) of lanthanides on the optical properties, structural characterization and photocatalytic activity of ZnO/RE QDs were systematically investigated. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform...
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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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Polish experience of dynamic tests for bored piles
PublicationPrzedstawiono zastosowanie badań dynamicznych, DLT, do oceny nośności wierconych pali wielkośrednicowych.Na podstawie badań terenowych, dla dwóch obiektów mostowych, wykonano badania dynamiczne (DLT) oraz korelacyjne badania statyczne (ASPLT). Określono pełną krzywą osiadania. Uzyskano dobrą zgodność krzywych obciążenie - osiadanie dla zakresu obciążeń roboczych.
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In situ transformation boosts the pseudocapacitance of CuNi-MOF via cooperative orientational and electronic governing
PublicationThe disordered arrangement and thereof inferior conductivity of 2D MOF sheets seriously hinder their practical application. Herein, we propose in situ transformation strategy to architect vertically oriented bimetallic CuNi-MOF as a self-supporting electrode, leading to a decuple high specific capacitance of 1262 C g-1 in comparison with the pristine Ni-MOF powder of 114 C g-1 at 2 A g-1. DFT calculations reveal that introduction...
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On thio‐substituted N‐heterocyclic arsines
PublicationMetathesis of N-heterocyclic chloroarsines with sulfur-based nucleophiles furnished thio-substituted 1,3,2-diazarsolidines and 1,3,2-diazarsolenes. Crystallographic and NMR spectroscopic studies revealed that a thiocyanato-diazarsolene exhibits a salt-like structure composed of weakly interacting thiocyanate and arsenium ions, while the remaining products formed neutral molecules. The structural data indicate that the heterocyclic...
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WETI - ACiR, EiT sem.2 - Matematyka 2022/2023 (R. Fidytek)
e-Learning CoursesKurs wspierający zajęcia z przedmiotu Analiza matematyczna II sem. 2, kierunki EiT oraz ACiR gr. 3 i 4 Wydział Elektroniki, Telekomunikacji i Informatyki
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EKSPERTYZA W ZAKRESIE POPRAWY DOSTĘPNOŚCI ZGODNIE Z ZARZĄDZENIEM PREZYDENTA MIASTA GDYNI Z DN. 17 MAJA 2013 W SPRAWIE PRZYJĘCIA STANDARDÓW DOSTĘPNOŚCI DLA MIASTA GDYNI dot.: inwestycji pn. Panorama Office – budynek usługowo-biurowy z garażem podziemnym wraz z projektem zagospodarowania terenu i infrastrukturą techniczną w Gdyni.
PublicationOcena dostępności do potrzeb osób z niepełnosprawnościami otoczenia budynku usługowo-biurowego Panorama Office i zgodności ze Standardami Dostępności
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Synthesis and characterization of mononuclear Zn(II), Co(II) and Ni(II) complexes containing a sterically demanding silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol
PublicationFour heteroleptic complexes of zinc(II), cobalt(II) and nickel(II) containing a monodentate silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol (TDST), were prepared and characterized. The geometries of ligands in the complexes are typical: distorted tetrahedral in zinc and cobalt(II) complexes and square planar in nickel(II) compound. Magnetic studies performed for Ni(II) and Co(II) compounds confirm the...
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Numerical analysis of elastic wave propagation in unbounded structures
PublicationThe main objective of this paper is to show the effectiveness and usefulness of the concept of an absorbing layer with increasing damping (ALID) in numerical investigations of elastic wave propagation in unbounded engineering structures. This has been achieved by the authors by a careful investigation of three different types of structures characterised by gradually increasing geometrical and mathematical description complexities....
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Fracture surface topography measurements analysis of low-alloyed corrosion resistant steel after bending-torsion fatigue tests
PublicationIn this paper, an assessment of a topography measurement method for fracture surfaces of 10HNAP steel after bending-torsion fatigue tests was performed. Surface roughness was measured by using a non-contact Focus Variation Microscopy (FVM) technique in which the non-measured points (NMPs) and outliers (spikes) were removed by the application of general methods. The results revealed, that the optical measurement method introduced...
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Techniki plastyczne i prezentacyjne 2023
e-Learning CoursesCelem zajęć jest zapoznanie studentów z różnorodnymi technikami plastycznymi stosowanymi do prezentacji opracowań studyjnych i projektów w różnych fazach. Zajęcia odbywają się w trybie stacjonarnym w Sali 365 we wtorki Grupa I. od 11:15 do 13:00 Grupa II. od 13:15 do 15:00 Pracujemy na formacie poziomym A4 papieru rysunkowego o grub. minimum 160g. Prace graficzne umieszczamy przy prawej krawędzi. Margines wokół arkusza 1cm,...
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Modelling and analysis of medium frequency transformers for power converters
PublicationThe evolutions in power systems and electric vehicles, related to the economic opportunities and the environmental issues, bring the need of high power galvanically isolated DC-DC converter. The medium frequency transformer (MFT) is one of its key components, enabled by the increasing switching frequency of modern power semiconductors like silicon carbide transistors or diodes. The increased operating frequency offers small...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublicationMonocrystals of dinuclear -1,4-bis(3-aminopropyl)piperazine-4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(-BAPP)], 1, and polynuclear catena-poly[[bis-(tri-tert-butoxysilanethiolato-S)cadmium(II)]--1,4-bis(3-aminopropyl)piperazine-2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(-BAPP)]n,2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublicationMonocrystals of dinuclear 1,4-bis(3-aminopropyl)piperazine-�4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-�S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(�-BAPP)], 1, and polynuclear catena-poly[[bis- (tri-tert-butoxysilanethiolato-�S)cadmium(II)]-�-1,4-bis(3-aminopropyl)piperazine-�2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(�-BAPP)]n, 2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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The voltage across and current through the RC model object tested using pulse excitation in impedance spectroscopy measurement method
Open Research DataThe raw data (voltage across and current through RC model object ) obtained using pulse excitation EIS impedance spectroscopy measurement method. The data was acquired using 12-bit ADC (LTC1420) with sampling frequency changed in time segments. The 1V voltage pulse excitation duration was set to 0.1s and the total acqusition time was set to 1000s. For...
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Projektowanie urbanistyczne III - Osowa-Nowy Świat 2021/22
e-Learning CoursesProjektowanie urbanistyczne III - Osowa-Nowy Świat 2021/22 Piątek 10.15-13.00 – sala 306 Prowadzący: dr hab. inż. arch. J. Martyniuk – Pęczek, prof. PG mgr inż. arch. M. Waczyńska
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WETI - EiT - Matematyka - sem.2 - 2021/2022 (N.Jarzębkowska)
e-Learning CourseseKurs wykładowy dla przedmiotuAnaliza matematyczna II dla kierunku Elektronika i Telekomunikacja (sem. 2) Wydziału Elektroniki, Telekomunikacji i Informatyki
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Mostowe Konstrukcje Stalowe i Zespolone - 2022/23
e-Learning CoursesZagadnienia teoretyczne a rzeczywista konstrukcja. Rzeczywista praca elementów mostów stalowych (węzły, połączenia, usztywnienia). Mosty blachownicowe Mosty zespolone (stal–beton). Mosty kratownicowe Mosty Łukowe Mosty podwieszone Mosty wiszące Zasady konstruowania Detale konstrukcyjne Elementy wyposażenia mostów
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WETI - EiT gr.1,2 - Matematyka - sem.2 - 2021/2022 (N.Jarzębkowska)
e-Learning CourseseKurs do ćwiczeń dla przedmiotuAnaliza matematyczna II dla kierunku Elektronika i Telekomunikacja (sem. 2) Wydziału Elektroniki, Telekomunikacji i Informatyki
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Mostowe Konstrukcje Stalowe i Zespolone - 2023/24
e-Learning CoursesZagadnienia teoretyczne a rzeczywista konstrukcja. Rzeczywista praca elementów mostów stalowych (węzły, połączenia, usztywnienia). Mosty blachownicowe Mosty zespolone (stal–beton). Mosty kratownicowe Mosty Łukowe Mosty podwieszone Mosty wiszące Zasady konstruowania Detale konstrukcyjne Elementy wyposażenia mostów
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Inżynieria Reaktorów Chemicznych
e-Learning CoursesInżynieria reaktorów chemicznych (PG_00035169)
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Analizy obliczeniowe sieci ciepłowniczej w ramach realizacji nowego odcinka Al. Niepodległości w Białymstoku na osiedlach: Starosielce, Zielone Wzgórza i Leśna Dolina
PublicationOpracowanie zawiera wyniki analiz obliczeniowych dot. sieci ciepłowniczych wykonanych z rurociągów klasy C.
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Analizy obliczeniowe przebudowywanej sieci ciepłowniczej w ramach realizacji zadania „Nowy przebieg drogi krajowej nr 91 – odcinek Trasy Wschodniej od pl. Daszyńskiego do ul. Grudziądzkiej w Toruniu”
PublicationOpracowanie zawiera wyniki analiz obliczeniowych dot. sieci ciepłowniczych wykonanych z rurociągów klasy C.
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Hydraulika i Hydrologia II - 2021/22
e-Learning CoursesHydraulika i Hydrologia II to kurs poświęcony zagadnieniom przepływu wody w ośrodku gruntowym, kanałach i rzekach, którego celem jest nabycie i poszerzenie wiedzy i umiejętności związanych z opisem występujących zjawisk hydraulicznych i hydrologicznych. WYKŁADWoda w gruncie i hydraulika wód gruntowych, infiltracja. Odpływ ze zlewni. Opad efektywny i spływ powierzchniowy, chwilowy hydrogram jednostkowy. Przepływ w ciekach, przepływ...
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Determination of chlorine concentration using single temperature modulated semiconductor gas sensor
PublicationA periodic temperature modulation using sinusoidal heater voltage was applied to a commercial SnO2 semiconductor gas sensor. Resulting resistance response of the sensor was analyzed using a feature extraction method based on Fast Fourier Transformation (FFT). The amplitudes of the higher harmonics of the FFT from the dynamic nonlinear responses of measured gas were further utilized as an input for Artificial Neural...
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Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublicationA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...