Search results for: ab%20initio%20allylamine
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Linking optical and electronic properties to photoresponse of heterojunctions based on titania nanotubes and chromium, molybdenum, and tungsten oxides
PublicationThe development of photosensitization strategies for titanium dioxide is necessary for the enhancement of its optical and electronic properties towards its application potential in solar photoelectrochemistry. In this work, significant differences in the photosensitizing capability of the 6th group transition metal oxides applied on the surface of titania nanotubes are reported. For the first time, correlations between the experimentally...
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How acidic amino acid residues facilitate DNA target site selection
PublicationDespite the negative charge of the DNA backbone, acidic residues (Asp/Glu) commonly participate in the base readout, with a strong preference for cytosine. In fact, in the solved DNA/protein structures, cytosine is recognized almost exclusively by Asp/Glu through a direct hydrogen bond, while at the same time, adenine, regardless of its amino group, shows no propensity for Asp/Glu. Here, we analyzed the contribution of Asp/Glu...
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublicationNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
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Superconductivity and appearance of negative magnetocaloric effect in Ba1–xKxBiO3 perovskites, doped by Y, La and Pr
PublicationRecently, substantial attention is given to the bismuth-based perovskites for variety of electronic applications. The perovskites are used for quantum dots displays (QLED), photovoltaic systems and superconducting (HTS) devices. In this paper comprehensive studies of Ba1–xKxBi1–yREyO3 bismuth perovskites (REBKBO, RE = Y , La or Pr) are reported. Apart from structural anomalous behavior at low temperatures, the electronic properties...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublicationInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Linear and Nonlinear Optical Properties of Azobenzene Derivatives Modified with an (Amino)naphthalene Moiety
PublicationThe design of two-photon absorbing azobenzene (AB) derivatives has received much attention; however, the two-photon absorption (2PA) properties of bis-conjugated azobenzene systems are relatively less explored. Here, we present the synthesis of six azobenzene derivatives and three bisazobenzenes substituted (or not) at para position(s) with one or two amino group(s). Their linear and nonlinear absorption properties are studied...
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Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublicationTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublicationIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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Stable Field Electron Emission and Plasma Illumination from Boron and Nitrogen Co‐Doped Edge‐Rich Diamond‐Enhanced Carbon Nanowalls
PublicationSuperior field electron emission (FEE) characteristics are achieved in edge-rich diamond-enhanced carbon nanowalls (D-ECNWs) grown in a single-step chemical vapor deposition process co-doped with boron and nitrogen. The structure consists of sharp, highly conductive graphene edges supplied by a solid, diamond-rich bottom. The Raman and transmission electron microscopy studies reveal a hybrid nature of sp3-diamond and sp2-graphene...
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Reactivity study of a β-diketiminate titanium(III) complex with a phosphanylphosphido ligand towards chlorophosphanes. A new method of synthesis of β-diketiminate titanium(IV) complexes with versatile phosphanylphosphinidenes
PublicationThe reactivity of ab-diketiminate titanium(III) complex with a phosphanylphosphido ligand, [MeNacNacTi(Cl){g2-P(SiMe3)-PtBu2}] (1)(MeNacNac= [Ar]NC(Me)CHC(Me)N[Ar]; Ar = 2,6-iPr2Ph), was investigatedtowards selected chlorophosphanes, such astBu2PCl,iPr2PCl, Cy2PCl, (Cy)tBuPCl, (Me)tBuPCl, (Ph)tBuPCl, Ph2PCl, (iPr2N)tBuPCl and (Et2N)2PCl. The reactions withtBu2PCl and Ph2PCl lead mainly to theearlier described complex [MeNacNacTi(Cl){g2-P-PtBu2}]...
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WISA Water Innovation system Amplifier
ProjectsProject realized in Department of Environmental Engineering Technology according to STHB.02.02.00-SE-0153/18 agreement from 2019-09-20
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublicationThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Der Begriff des Mythos bei Cassirer: zwischen UIdealismus, Ethnologie, politischer Philosophie und allgemeine Kulturphilosophie
PublicationDer Mythos war eines der bevorzugten Forschungsobjekte Cassirers, denen er zwei Bücher, zahlreiche Artikel und wichtige längere Aufsätze widmete. In diesem Artikel versuche ich Cassirers Mythendeutung kurz zu rekapitulieren, um ihre Position in der Gesamtheit seines philosophischen Systems festzulegen und ihr Erklärungspotenzial zu gewinnen. In erstem Teil handle ich das allgemeine Problem des mythischen Denkens hauptsächlich aufgrund...
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Charge Distribution and Hyperfine Interactions in GdBa2Cu3O7 from First Principles
PublicationW rozdziale przedstawiono wyniki obliczeń "z zasad pierwszych" (''ab initio'') struktury elektronowej, rozkładu ładunku i struktury nadsubtelnej, w szczególności gradientu pola elektrycznego (EFG) i składnika kontaktowego pola nadsubtelnego (HFF), nadprzewodnika wysokotemperaturowego o wzorze GdBa2Cu3O7 (Gd123). Do obliczeń wykorzystano metodę FP-LAPW (full-potential linearized augmented plane wave). Efekty związane z oddziaływaniami...
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Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications
PublicationOver the past few years, metal halide perovskite solar cells have made significant advances. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. We examined the dynamical and thermal stability, electronic structure, and optical features of In2PtX 6 (X = Cl, Br, and I)...
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Electron attachment to representative cations composing ionic liquids
PublicationUsing ab initio electronic structure methods with flexible atomic orbital basis sets, we investigated the electronic structure and stability of reduction products of selected representative cations (C+) constituting ionic liquids. We found that an electron attachment to such cations leads to the neutral radicals, whereas a subsequent attachment of another (i.e., excess) electron leads to adiabatically stable anions only in two...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublicationThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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Synteza nowych aminokwasowych i peptydowych analogów kwasu mykofenolowego oraz ich aktywność biologiczna i mikrobiologiczna
PublicationKwas mykofenolowy (MPA) oraz jego dwie stosowane klinicznie pochodne: mykofenolan sodu (MPS, CellCept) i mykofenolan mofetylu (MMF, Myfortic) są jednymi z najczęściej używanych leków hamujących proliferację limfocytów. Obok aktywności immunosupresyjnej, farmaceutyk wykazuje również właściwości przeciwbakteryjne, przeciwgrzybicze, przeciwwirusowe a także przeciwnowotworowe. W ramach realizacji swojej pracy doktorskiej zaprojektowałam...
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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Quantum-classical calculations of the nanomechanical properties of metals
PublicationTradycyjnie symulacje komputerowe układów w skali atomowej prowadzone są przy użyciu klasycznej metody dynamiki molekularnej (MD) bądź kwantowych metod ab initio. Główną wadą ujęcia klasycznego jest jego empiryczna natura, a co za tym idzie - niewielka przenośność, jego prostota natomiast pozwala na przeprowadzanie symulacji układów zawierających miliony atomów. W wyniku zastosowania metod kwantowych otrzymuje się bardziej wiarygodne...
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Conformational analysis of N-isopropylbenzohydroxamic acids:Crystal structure, DFT and NMR studies
PublicationCelem pracy było znalezienie różnic strukturalnych dwóch wybranych kwasów N-izopropylobenzhydroksamowych, które rzutują na ich zaobserwowaną wcześniej zróżnicowaną reaktywność wobec odczynników elektrofilowych i porównanie ich budowy z budową znanych kwasów N-metylobenzhydroksamowych. Na podstawie analizy rentgenostrukturalnej monokryształu, obliczeń kwantowo-mechanicznych metodami ab initio oraz DFT w fazie gazowej oraz wyników...
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Immunochromatografia : przegląd i charakterystyka immunosorbentów oraz metod immobilizacji = Immunochromatography: a review and characterization of immunosorbents and methods of immobilization
PublicationChromatografia immunopowinowactwa (ang. ImmunoAffinity Chromatography, IAC) jest techniką rozdzielania stosowaną do różnorodnych klas związków chemicznych, a także jako dodatkowe narzędzie w badaniach z zakresu biochemii. Kluczowym elementem odpowiedzialnym za wysoce selektywne oddziaływania w IAC jest przeciwciało (ang. antibody, Ab) produkowane przez organizmy żywe w wyniku odpowiedzi immunologicznej i wykazujące specyficzność...
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An Investigation of Polyamides Based on Isoidide-2,5-dimethyleneamine as a Green Rigid Building Block with Enhanced Reactivity
PublicationNovel, semicrystalline polyamides and copolyamides were synthesized from a new carbohydrate-based diamine, namely isoidide-2,5-dimethyleneamine (IIDMA). In combination with 1,6-hexamethylene diamine (1,6-HDA) as well as the biobased sebacic acid (SA) or brassylic acid (BrA), the desired copolyamides were obtained via melt polymerization of the nylon salts followed by a solid-state polycondensation (SSPC) process. Depending on the...
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Anticancer Properties of Amino Acid and Peptide Derivatives of Mycophenolic Acid
PublicationBackground: Although Mycophenolic Acid (MPA) is applied as prodrugs in clinic as an immunosuppressant, it also possesses anticancer activity. MPA acts as Inosine-5’-Monophosphate Dehydrogenase (IMPDH) inhibitor, where the carboxylic group at the end of the side chain interacts with Ser 276 of the enzyme via hydrogen bonds. Therefore, MPA derivatives with other polar groups indicated high inhibition too. On the other hand, potent...
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Deep learning for ultra-fast and high precision screening of energy materials
PublicationSemiconductor materials for energy storage are the core and foundation of modern information society and play important roles in photovoltaic system, integrated circuit, spacecraft technology, lighting applications, and other fields. Unfortunately, due to the long experiment period and high calculation cost, the high-precision band gap (the basic characteristic parameter) of semiconductor is difficult to obtain, which hinders the...
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Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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UPTURN Microfluidic cells for high-throughput multiple response analyses
ProjectsProject realized in Department of Metrology and Optoelectronics according to NOR/POLNOR/UPTURN/0060/2019-00 agreement from 2020-12-21
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Synteza i ocena biologiczna oligopeptydowych analogów akrydyny/akrydonu jako potencjalnych leków przeciwnowotworowych
PublicationNiniejsza praca doktorska obejmuje syntezę oraz testy aktywności biologicznej nowych analogów akrydyny/akrydonu z pochodnymi tuftsyny/retro-tuftsyny jako potencjalnych leków przeciwnowotworowych. Akrydyny należą do grupy policyklicznych związków heteroaromatycznych. Ich struktura chemiczna wywodzi się z trójpierścieniowego związku aromatycznego, będącego analogiem antracenu zawierającego atom azotu w pierścieniu B. Związki te powszechnie...
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Host and pathogen factors in Klebsiella pneumoniae upper urinary tract infections in renal transplant patients
PublicationPurpose . To analyse the role of virulence factors (VFs) and host in Klebsiella pneumoniae upper urinary tract infections (UTIs) in renal transplant (RTx) recipients. Methodology. Clinical and demographic data were registered prospectively. Phylogenetic background of K. pneumoniae isolates was analysed by PCR melting profiles (MP) and the following VFs genes: fimH-1, uge, kpn, ycfM, mrkD, rmpA, magA, hlyA, cnf-1, irp-1, irp-2,...
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Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms
Open Research DataThe dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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LoCaGas Low Calorific Gas for Green Power Production
ProjectsProject realized in Department of Process Engineering and Chemical Technology
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Probing the Magnetic Anisotropy of Co(II) Complexes Featuring Redox-Active Ligands
PublicationCoordination complexes that possess large magnetic anisotropy (otherwise known as zero-field splitting, ZFS) have possible applications in the field of magnetic materials, including single molecule magnets (SMMs). Previous studies have explored the role of coordination number and geometry in controlling the magnetic anisotropy and SMM behavior of high-spin (S = 3/2) Co(II) complexes. Building upon these efforts, the present work...
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Substancje biogenne i inne problemy w zarządzaniu wodami opadowymi w portach
PublicationDo niedawna uważano, że substancjami zanieczyszczającymi wody portowe są głównie substancje ropopochodne. Ich rozlewy powstawały najczęściej w wyniku awarii, nieuwagi lub np. zatonięcia statku. W ostatnich latach jednak organizacja HELCOM w roboczych dokumentach pt.: „Draft Report on potentialsources of nutrientinputs: Baltic Sea portshandlingfertilizers” (HOD 52-2017) oraz „Results of the questionnaire on fertilizer cargo handling...
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Rare earth ions doped K 2 Ta 2 O 6 photocatalysts with enhanced UV–vis light activity
PublicationNew rare earth-doped K2Ta2O6 photocatalysts were successfully synthesized by hydrothermal method. The effect of dopant type (Y,Yb,Ho,Pr,Er) and amount of rare earth precursor (2,4,8 and 10 mol%) on the physicochemical and photocatalytic properties of RE-K2Ta2O6 have been investigated. All as-prepared materials were characterized by UV–vis diffuse reflectance spectroscopy, Brunauer-Emmett-Teller specific surface area measurement,...
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2LIPP 2ND LIFE FOR POWER PLANTS
ProjectsProject realized in Zakład Systemów i Urządzeń Energetyki Cieplnej from 2022-12-13
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BuildDigiCraft New MINDSET for high-quality European BAUKULTUR: bridging DIGITAL and CRAFT
ProjectsProject realized in Department of Residential Architecture according to 2019-1-DE01-KA203-005059 agreement from 2019-10-31
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InSecTT Intelligent Secure Trustable Things
ProjectsProject realized in Department of Microwave and Antenna Engineering according to 876038 agreement from 2020-05-20
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SUSTRONICS Sustainable and green electronics for circular economy
ProjectsProject realized in Department of Microwave and Antenna Engineering
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SUSTRONICS Sustainable and green electronics for circular economy
ProjectsProject realized in Department of Microwave and Antenna Engineering
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Arrowhead Tools Arrowhead Tools for Engineering of Digitalisation Solutions
ProjectsProject realized in Department of Microwave and Antenna Engineering according to 826452 agreement from 2019-05-10
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Long-term measurements from a photovoltaic power plant and meteorological stations at the Laboratory LINTE^2 of Gdańsk University of Technology
Open Research Data1) The Laboratory LINTE^2 is a large research infrastructure operated by the Faculty of Electrical and Control Engineering at Gdańsk University of Technology, to be found in Gdańsk, Poland (54.3690 N, 18.6130 E). 2) The measurements have been collected from a photovoltaic power plant located on the roof of the laboratory, having total capacity...
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Katedra Transportu Szynowego i Mostów
Research TeamsDziałalność naukowa Zespołu Transportu Szynowego, kierowanego bezpośrednio przez prof. dr hab. inż. Eligiusza Mieloszyka, związana jest z diagnostyką nawierzchni szynowych, przepustowością infrastruktury kolejowej, zarządzaniem ryzykiem w transporcie oraz pomiarami satelitarnymi. Prace naukowe Zespołu Mostów dotyczą teorii projektowania, budowy i utrzymania obiektów mostowych oraz konstrukcji inżynierskich. Zespół realizuje prace...
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Kazimierz Darowicki prof.dr hab. inż.
PeopleProf. dr hab. inż. Kazimierz Darowicki studia wyższe ukończył w czerwcu 1981 roku. Już w marcu 1981 roku został zatrudniony na Wydziale Chemicznym Politechniki Gdańskiej. Na Wydziale Chemicznym przeszedł kolejne szczeble rozwoju do stanowiska profesora zwyczajnego i kierownika Katedry Elektrochemii, Korozji i Inżynierii Materiałowej włącznie. W działalności naukowej reprezentuje nauki techniczne, a jego specjalność naukowa i zawodowa...
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TROPSENSE Development of a non-invassive breath test for early diagnosis of tropical diseases
ProjectsProject realized in Department of Metrology and Optoelectronics according to 645758 agreement from 2014-12-09
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AIMS5.0 Artificial Intelligence in Manufacturing leading to Sustainability and Industry5.0
ProjectsProject realized in Department of Microwave and Antenna Engineering
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AIMS5.0 Artificial Intelligence in Manufacturing leading to Sustainability and Industry5.0
ProjectsProject realized in Department of Microwave and Antenna Engineering
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SCOTT Secure COnnected Trustable Things
ProjectsProject realized in Department of Microwave and Antenna Engineering according to 737422 agreement from 2017-05-18