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Search results for: WERNER COMPLEXES
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Use of Restraints from Consensus Fragments of Multiple Server Models To Enhance Protein-Structure Prediction Capability of the UNRES Force Field
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Conducted emi identification in power electronic converters : modeling of EMI generation and propagation using circuit simulation and wiener filtering methods.
PublicationThis work presents the circuit simulations and the conventional signal processing technique (Wiener filtering) in order to reconstruct conducted ElectroMagnetic Interferences (EMI), generated and propagated in power electronics converters. In the simulation study, the most accurate presently available models of components of circuit have been used and improved. The proposed Wiener filtering method allows to identifying the transfer...
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Molecular Determinants of Proton Transfer in ATP Synthase FO Complex
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Doubly Excited Resonance States of Helium Atom: Complex Entropies
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A method of determination of electrical conduction mechanisms in complex amorphous materials
PublicationA novel approach to determine conduction mechanisms in complex amorphous materials was presented and tested on a real system. In the first step of the presented method, total electrical admittance of the material is analyzed in order to separate a couple of processes, each of which can be described by Jonscher's universal dielectric response. In the following step, a temperature dependence of dielectric response parameters of the...
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Estimation and tracking of complex-valued quasi-periodically varying systems
PublicationW artykule rozważany jest problem identyfikacji obiektów o parametrach zmieniających się w sposób pseudookresowy. Przedstawiono w nim algorytm oparty o metodę funkcji bazowych umożliwiający śledzenie takich obiektów oraz pokazano atrakcyjne z punktu widzenia złożoności obliczeń jego wersje zdekomponowane. Przydatność rozważanych algorytmów uzasadniono porównując je z rozwiązaniami innych autorów.
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Molecular modelling of amphotericin B-ergosterol primary complex in water
PublicationBadano właściwości pierwotnego kompleksu amfoterycyny B z ergosterolem przy pomocy symulacji dynamiki molekularnej. Otrzymane w wyniku naszych symulacji rezultaty słabo odpowiadają postulowanym przez innych autorów modelom kompleksu antybiotyk-sterol. Z drugiej strony uzyskane geometrie nie są sprzeczne z wynikami eksperymentów biofizycznych dotyczących powstawania kompleksów w wodzie i w środowisku wodno-alkoholowym.
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Interpolation of complex dynamic trajectory for hand-written signature verification
PublicationRożważono problem interpolacji trajektorii jedno-grafelowego podpisu odręcznego do rozpoznawania i weryfikacji podpisu złożonego za pomocą tabletu. Przedyskutowano użyteczność interpolacji celem unifikacji podpisu, dla potrzeb porównania aktualnie złożonego podpisu ze wzorcem zapisanym w bazie. Wykorzystano różne reprezentacje trajektorii. Opracowano system decyzyjny wykorzystujący filtr dopasowany. Pracę zilustrowano przykładami...
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Farrow structure for complex digital Hilbert filter of low complexity
PublicationW pracy przeanalizowano złożoność numeryczną filtru Hilberta (filtr zespolony), złożonego z pary filtrów cyfrowych o zmiennym opóźnieniu ułamkowym, o strukturze Farrowa. Struktura ta pozwala na zmianę opóźnienia ułamkowego na bieżąco, bez potrzeby każdorazowego przeprojektowywania filtru. Zaproponowano algorytmy/struktury wykorzystujące nie tylko symetrię oryginalnej struktury Farrowa, ale również wspólne elementy opóźniające podfiltrów...
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Complex investigations of structural and thermal properties of silica-titania adsorbents
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CRL4CRBN E3 Ligase Complex as a Therapeutic Target in Multiple Myeloma
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Scanning the special section on technologies of large scale and complex systems
PublicationArtykuł wprowadza do Specjalnej Sekcji pt. Technologies for large scale and complex systems, zamieszczonej w czasopiśmie Annual Reviews in Control, Vol. 32, Issue 1 wydanego w kwietniu 2008. Specjalna sekcja zawiera artykuły będące rozszerzeniem referatów plenarnych wygłoszonych podczas 11th IFAC Symposium on Large Scale Complex Systems, które odbyło się w Gdańsku, Lipiec 2007r.
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Obesity and hypertension—the issue is more complex than we thought
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On the use of instantaneous complex frequency for analysis and modification of simple sounds
PublicationW pracy przedstawiono możliwości wykorzystania zespolonej pulsacji chwilowej do analizy i modyfikacji prostych dźwięków. Opisywany algorytm składa się z dwóch kroków: bifaktoryzacji sygnału na obwiednię minimalnofazową i fazor dodatnipskrętny, a następnie estymacja i modyfikacja zespolonej pulsacji chwilowej obu czynników faktoryzacji.
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Technological and tribological aspects of milling-burnishing process of complex surfaces
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Multi-criterion, evolutionary and quantum decision making in complex systems
PublicationMulti-criterion, evolutionary and quantum decision making supported by the Adaptive Quantum-based Multi-criterion Evolutionary Algorithm (AQMEA) has been considered for distributed complex systems. AQMEA had been developed to the task assignment problem, and then it has been applied to underwater vehicle planning as another benchmark three-criterion optimization problem. For evaluation of a vehicle trajectory three criteria have...
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Efficient Complex Root Tracing Algorithm for Propagation and Radiation Problems
PublicationAn efficient complex root tracing algorithm for propagation and radiation problems is presented. The proposed approach is based on a discretization of Cauchy’s Argument Principle and its generalization to the C × R space. Moreover, an engagement of the tracing process with a global root finding algorithm recently presented in the literature is performed. In order to confirm a validity and efficiency of the proposed technique, a...
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Calculation methods of interaction of electromagnetic waves with objects of complex geometries
PublicationModeling of the electromagnetic interaction with different homogeneous or inhomo-geneous objects is a fundamental and important problem. It is relatively easy to solve Maxwellequations analytically when the scattering object is spherical or cylindrical, for example. How-ever, when it loses these properties all that is left for us is to useapproximation models, to ac-quire the solution we need. Modeling of complex, non-spherical,...
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Numerical analysis of the ostiomeatal complex aeration using the CFD method
PublicationWe aimed to analyse ostiomeatal complex (OMC) aeration using the computational fluid dynamics (CFD) method of simulation based on human craniofacial computed tomography (CT) scans. The analysis was based on CT images of 2 patients: one with normal nose anatomy and one with nasal septal deviation (NSD). The Reynolds-Average Simulation approach and turbulence model based on linear eddy viscosity supplemented with the two-equation...
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Modelling and computer programmes for dynamie analysis of complex mechanical systems
PublicationPraca dokumentuje dokonania samodzielnych pracowników naukowych Wydziału Mechanicznego Politechniki Gdańskiej i ma na celu przedstawienie i rozpowszechnienie wyników badań prowadzonych na Wydziale, szczególnie w ramach grantów KBN, rozpraw doktorskich i habilitacyjnych w ostatnich kilku latach.
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Dirk Dreheim, Gerald Weber: Form-oriented analysis : a new methodology to model form-based applications
PublicationArtykuł stanowi omówienie nowej metodyki modelowania interfesu użytkownika, przeznaczonej do projektowania aplikacji opartych na pracy z formularzami elektronicznymi. Metodyka ta, przedstawiona w książce Dreheima i Webera, stanowi interesującą notacje graficzną, która umożliwia projektowanie interfejsu użytkownika o wysokich własciwościach ergonomicznych i użytkowych. Szczególnie interesujace sa w tej metodyce możliwości elastycznego...
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Analysis of mixing rules for the Stillinger-Weber potential: a case study of Ge-Si interactions in the liquid phase
PublicationCiekły stop Ge_{0.25}Si_{0.75} symulowano metodą dynamiki molekularnej, przy użyciu potencjału Stillingera-Webera. Badano wpływ parametryzacji członu potencjału odpowiedzialnego za oddziaływania trójciałowe w trójkach nieidentycznych atomów na strukturę symulowanego stopu. Wpływ ten okazał się być znaczący.Zmiany w parametrach rzędu kilku procent skutkowały istotnymi różnicami w parowych funkcjach rozkładu, kątowych funkcjach rozkładu...
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Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublicationSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
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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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Similarities and differences in d6 low-spin ruthenium, rhodium and iridium half-sandwich complexes: synthesis, structure, cytotoxicity and interaction with biological targets
PublicationIn this paper, we discussed the similarities and diferences in d6 low-spin half-sandwich ruthenium, rhodium and iridium complexes containing 2,2′-biimidazole (H2biim). Three new complexes, {[RuCl(H2biim)(η6 -p-cymene)]PF6}2·H2O (1), [(η5 - Cp)RhCl(H2biim)]PF6 (2), and [(η5 -Cp)IrCl(H2biim)]PF6 (3), were fully characterized by CHN, X-ray difraction analysis, UV–Vis, FTIR, and 1 H, 13C and 15N NMR spectroscopies. The complexes exhibit...
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Kinetics and thermodynamics of the reaction of iminodiacetate copper(II) complexes with 1,10-phenanthroline and 2,2′-bipyridine in aqueous, anionic, cationic and nonionic surfactants solutions
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Physicochemical properties of ternary oxovanadium(IV) complexes with oxydiacetate and 1,10-phenanthroline or 2,2′-bipyridine. Cytoprotective activity in hippocampal neuronal HT22 cells
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Influence of Leu5 configuration on the equilibrium constants of complexes of [Leu]-enkephalin with β-cyclodextrin studied by fluorescence spectroscopy, microcalorimetry and 1H NMR spectroscopy
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Biomimetic Metal- and Ammonium-Thiolate Systems: The First Crystalline Imidazolium Thiolate and Cadmium Silanethiolate Complexes with Imidazole and Imidazole-Derived Co-ligands
PublicationPrzeprowadzono analizę strukturalną i opisano badania spektroskopowe biomimetycznych tiolanów kadmu oraz tiolanów imidazoliowych.
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Copper(II) Complexes with 1-(Isoquinolin-3-yl)heteroalkyl-2-ones: Synthesis, Structure and Evaluation of Anticancer, Antimicrobial and Antioxidant Potential
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Novel anticancer strategy aimed at targeting shelterin complexes by the induction of structural changes in telomeric DNA: hitting two birds with one stone.
PublicationThe ends of chromosomes in mammals are composed of telomeric DNA containing TTAGGG repeats, which bind specific proteins called shelterins. This telomeric DNA together with shelterins form a cap that protects the ends of chromosomes from being recognized as sites of DNA damage and from chromosomal fusions. Many very successful antitumor drugs used in the treatment of cancer patients bind to DNA, some of them with a prominent sequence...
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Synthesis and Structure of Novel Copper(II) Complexes with N,O- or N,N-Donors as Radical Scavengers and a Functional Model of the Active Sites in Metalloenzymes
PublicationToevaluatetheantioxidantactivityofpotentialsyntheticenzymemimetics,wepreparednewfivecopper(II)complexesviaaself‐assemblymethodandnamedthem[Cu(2‐(HOCH2)py)3](ClO4)2(1),[Cu(2‐(HOCH2)py)2(H2O)2]SiF6(2),[Cu2(2‐(HOCH2CH2)py)2(2‐(OCH2CH2)py)2](ClO4)2(3),[Cu(pyBIm)3](BF4)2∙1.5H2O(4)and[Cu(py2C(OH)2)2](ClO4)2(5).ThesyntheticprotocolinvolvedN,O‐ orN,N‐donors:2‐(hydroxymethyl)pyridine(2‐(HOCH2)py),2‐(hydroxyethyl)pyridine(2‐(HOCH2CH2)py),2‐(2‐pyridyl)benzimidazole(pyBIm),di(2‐pyridyl)ke‐tone(py2CO).TheobtainedCu(II)complexeswerefullycharacterisedbyelementalanalysis,FTIR,EPR,UV‐Vis,single‐crystalX‐raydiffractionandHirshfeldsurfaceanalysis.Crystallographicandspectroscopicanalysesconfirmedchromophoresofbothmonomeric({CuN3O3}(1),{CuN2O4}(2),{CuN6}(4),{CuN4O2}(5))anddimericcomplex({CuN2O3}(3)).Mostoftheobtainedspeciespos‐sessedadistortedoctahedralenvironment,exceptdimer3,whichconsistedoftwocoppercentreswithsquarepyramidalgeometries.Thewater‐solublecompounds(1,3and5)wereselectedforbiologicaltesting.Theresultsofthestudyrevealedthatcomplex1insolutionsdisplayedbetterradicalscavengingactivitythancomplexes3,5andfreeligands.Therefore,complex1hasbeenselectedforfurtherstudiestotestitsactivityasanenzymemimetic.Thechosencompoundwastestedontheerythrocytelysateoftwogroupsofpatientsafterundergoingchemotherapyandchemoradiotherapy.Theeffectofthetestedcompound(1)onenzymeactivitylevels(TAS,SODandCAT)suggeststhattheselectedcomplexcanbetreatedasafunctionalmimeticoftheenzymes.
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A DFT/TD DFT study of the structure and spectroscopic properties of 5-methyl-2-(8-quinolinyl)benzoxazole and its complexes with Zn(II) ion
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Exploring novel Cd(ii) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
PublicationA series of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde (L) with different inorganic anions within or outside the coordination sphere of general formula: [CdCl2 L2 ] (1), [CdBr2 L 2] (2), [CdI2L 2] (3), and [CdL4 ](PF6 )2 ·3H2 O (4) was synthesized through one-step and two-step reactions, respectively. All complexes were obtained as colorless crystals without the need for recrystallization and exhibited solubi- lity...
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Effect of carbazole and pyrrolidine functionalization of phenanthroline ligand on ground- and excited-state properties of rhenium(I) complexes. Interplay between 3MLCT and 3IL/3ILCT
PublicationNew rhenium(I) tricarbonyl complexes based on the phenanthroline ligand were designed and synthesized to investigate the role of carbazole (cbz) and pyrrolidine (pyrr) substituents in determining thermal, electrochemical and optoelectronic properties. Both pyrr and cbz are electron-releasing substituents, but they differ in the steric hindrance and electron delocalization ability. The impact of pyrr and cbz on ground- and excited-state...
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Anion–π recognition between [M(CN)6]3− complexes and HAT(CN)6: structural matching and electronic charge density modification
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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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Relationship between copper(ii) complexes with FomA adhesin fragments ofF. nucleatumand colorectal cancer. Coordination pattern and ability to promote ROS production
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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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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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Machine-aided detection of SARS-CoV-2 from complete blood count
PublicationThe current gold standard for SARS-CoV-2 detection methods lacks the functionality to perform population screening. Complete blood count (CBC) tests are a cost-effective way to reach a wide range of people – e.g. according to the data of the Central Statistical Office of Poland from 2016, there are 3,000 blood diagnostic laboratories in Poland, and 46% of Polish people have at least one CBC test per year. In our work, we show...
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A New Classification of the Morphology of Complete Ponticulus Posticus on Cone Beam Computed Tomography
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Conservative surgical repair in cervical atresia associated with partial or complete absence of the vagina
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Odontogenic orbital cellulitis in a young man with complete vision loss – a case report
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The complete stereochemistry of the antibiotic candicidin A3 (syn. ascosin A3, levorin A3)
PublicationHerein, the stereostructure of the aromatic heptaene macrolide (AHM) antifungal antibiotic candicidin A3 (syn. ascosin A3, levorin A3) has been established upon the 2D NMR studies, consisting of DQF-COSY, TOCSY, ROESY, HSQC and HMBC experiments, as well as upon extensive molecular dynamics simulations. The geometry of the heptaenic chromophore was defined as: (22E, 24E, 26Z, 28Z, 30E, 32E, 34E). The previously unreported absolute...
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Selected mitochondrial genes as species markers of the Arctic Contracaecum osculatum complex
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Novel Nonlinear High Order Technologies for Damage Diagnosis of Complex Assets
PublicationFor the first time worldwide, innovative techniques, generic non-linear higher-order unnormalized cross-correlations of spectral moduli, for the diagnosis of complex assets, are proposed. The normalization of the proposed techniques is based on the absolute central moments, that have been proposed and widely investigated in mathematical works. The existing higher-order, crosscovariances of complex spectral components are not sufficiently...
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Simulation modelling for managing complex systems: case study for maintenance services.
PublicationModelowanie symulacyjne zyskuje sobie pozycje najważniejszego narzędzia w obszarze zarządzania wiedzą i informacją. W pracy przedstawiono zastosowanie modelowania symulacyjnego w zarządzaniu przepływem informacji w systemach złożonych. Posłużono się przykładem serwisu eksploatacji i przeglądów remontowych dla pięciu geograficznie rozproszonych przedsiębiorstw.
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Magnetic properties of charge ordered complex TCNQ salts with lattice distortions
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Effects of electric field on a copper–dioxolene complex adsorbed on a gold surface
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