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Search results for: ADEMINE-URACIL CLUSTERS
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Dissociative multi-photon ionization of isolated uracil and uracil-adenine complexes
PublicationRecent multi-photon ionization (MPI) experiments on uracil revealed a fragment ion at m/z 84 that was proposed as a potential marker for ring opening in the electronically excited neutral molecule. The present MPI measurements on deuterated uracil identify the fragment as C3H4N2O+ (uracil+ less CO), a plausible dissociative ionization product from the theoretically predicted open-ring isomer. Equivalent measurements on thymine...
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublicationHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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Multiple-scattering and electron-uracil collisions at low energies
PublicationDyskutowany jest związek dwóch znanych metod w teorii rozpraszania elektronów na cząsteczkach : potencjałów zerowego promieniu i metody potencjałów "muffin-tin". Rozwój obu metod pozwala na stworzenie nowej techniki obliczenia parcjalnych faz i przekrojów czynnych w nazwanej teorii. Technika ta ma zastosowanie do zagadnienia dotyczącego układu elektron-uracil.
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Low-energy positron scattering from gas-phase uracil
PublicationQuantum scattering calculations are presented for the interaction of low energy positrons with the uracil molecule, an important component of biological systems. The rotational elastic and inelastic cross sections and vibrational inelastic cross sections are reported and compared with existing experiments, indicating a general trend of the cross sections different from the experimental findings and in line with what should be expected...
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Challenges of branding and marketing of clusters
PublicationClusters have proved to be powerful engine s of economic development in the European Union. Clusters and their stakehol ders can derive many benefits fr om a strong cluster brand. However, they face numerous branding and marketing challenges. Specifics of clusters, such as multiple stakeholders, make it difficult to forge a strong brand identity. This paper addresses the need to develop a cluster specific approach to branding and...
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Dissociation pathways of protonated water clusters
PublicationRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n=4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
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The implementation of green transformation through clusters
PublicationThe paper addresses a poorly documented issue in the literature, namely the role of clusters in green transformation, including processes related to green, low-carbon, and circular economies. The purpose was to identify and understand the practices of clusters in this area. The adopted mixed research strategy consisted of both qualitative and quantitative research. Both research phases were conducted in a group of Polish Key National...
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Dissociation energies of protonated water clusters
PublicationRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n = 4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
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Do clusters help companies to "go green"? Experience of Polish National Key Clusters
PublicationThis study aims to explore cluster activity in the field of green transformation, taking into account the green, low-carbon and circular economy. Our intention was to identify the main green practices used by cluster organizations, which we showed through the lens of the attributes of both the cluster and the cluster organization. Through our study, we sought to answer the question: what is the role of cluster organizations in...
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublicationThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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Barriers to inter-company cooperation in clusters
PublicationClusters have proved to be an important source of competitiveness for the economic development of regions within the European Union. One of the main goals of cluster development is to stimulate cooperation between companies in one or a few related sectors. The stakeholders of a cluster, as well as the local economy, can derive many benefits from such cooperation. However, there are numerous barriers, which make it difficult for...
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Proton transfer reactions for ionized water clusters
PublicationCalculations of formation energies of the ionized water clusters and energies of reactions between small (including less than eight water molecules) neutral and positively ionized water clusters are presented. Moreover, we discuss some reaction paths between neutral and positively charged dimers, trimers and tetramers and proton transfer reactions (PTR) between cyclic clusters and H3O+ ions which can appear in beam experiments...
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Innovation by proxy – clusters as ecosystems facilitating open innovation
PublicationOpen innovation is a concept, whose attributes can be perceived as naturally complementing the proximity-based offer of clusters. The purpose of this paper is to investigate the potential role of clusters as intermediaries of open innovation for cluster members. A literature review and an exploratory study were performed, involving in-depth interviews with experts in the field of innovation and clusters in Poland. This article...
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Collaborative development model and strategies of multi-energy industry clusters: Multi-indicators analysis affecting the development of coastal energy clusters
PublicationThe paper explores Coastal Energy-Based Industrial Clusters (EBICs) and their role in advancing energy efficiency and sustainability through collaborative innovation. Economic growth theory and energy sustainability have been introduced into industrial clusters to illustrate indicators that have a greater impact on the development of EBICs. This paper proposes an EBICs development model based on the Cobb-Douglas function, in which...
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Study of Icosahedral Clusters in Close-packed Simple Liquids
PublicationThe local structure of liquid copper was determined using Steinhardt order parameters, with particular attention paid to icosahedral clusters. The positions of atoms were obtained from three sets of molecular dynamics simulations, with the forces obtained from: the Sutton-Chen (SC) potential, the Naval Research Laboratory total energy tight-binding (NRL-TB) method and the divide-and-conquer learn-on-the-fly (DCLOTF) method, respectively....
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Roadmap on dynamics of molecules and clusters in the gas phase
PublicationThis roadmap article highlights recent advances, challenges and future prospects in studies of the dynamics of molecules and clusters in the gas phase. It comprises nineteen contributions by scientists with leading expertise in complementary experimental and theoretical techniques to probe the dynamics on timescales spanning twenty orders of magnitudes, from attoseconds to minutes and beyond, and for systems ranging in complexity...
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A dipole-driven path for electron and positron attachments to gas-phase uracil and pyrimidine molecules: a quantum scattering analysis
PublicationElectron and positron scattering processes in the gas-phase are analysed for uracil and pyrimidine molecules using a multichannel quantum approach at energies close to threshold. The special effects on the scattering dynamics induced by the large dipole moments in both molecules on the spatial features of the continuum leptonic wavefunctions are here linked to the possible bound states of the Rydberg-like molecular anions or ‘positroned’...
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Configurations of H 3 + (H2)n clusters and their energies
PublicationThe H-3(+) ion plays an important role in low temperature astrophysical and laboratory plasmas. It is considered as the initiator of many ion-molecule chemistries. Also its clusters with H-2 are quite interesting. We study configurations of the H-3(+)(H-2)(n) clusters for n = 1 up to n = 12 as a simple test system. Total energies for these structures, with zero point vibration corrections have been calculated. Stabilization energies...
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Supporting the development of clusters in Poland - dillemas faced by public policy
PublicationClusters have proved to be an important source of competitiveness for the economic development of regions within the European Union. In recent years many countries in the EU and throughout the world have launched policies aimed at supporting the development of clusters. There are many examples of good practices in the field of cluster policy, but there is no single model that can be applied in all countries and regions. This paper...
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Electron attachment and electron iozization of acetic acid clusters embedded in helium nanodroplets
PublicationThe effect of incident electrons on acetic acid clusters is explored for the first time. The acetic acid clusters are formed inside liquid helium nanodroplets and both cationic and anionic productsejected in to the gas phase aredetected by mass spectrometry.
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Trouble in Paradise? Barriers to Open Innovation in Regional Clusters in the Era of the 4th Industrial Revolution
PublicationThe purpose of this paper is to provide an insight into the barriers faced by clusters as open innovation intermediaries. Literature review and an empirical study were performed, involving a nation-wide survey, case studies, and in-depth interviews with cluster actors involved in open innovation activities. This article conceptually links open innovation and clusters in the context of the fourth industrial revolution, empirically...
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Theory of industrial clusters
PublicationW niniejszym rozdziale zostały przedstawione podstawy teoretyczne klastrów, a w szczególności stosowane definicje i klasyfikacje gron oraz determinanty ich rozwoju. Autorka wyjaśnia również zjawisko powstawania klastrów i przedstawia korzyści płynące ze współpracy w gronie. Obszerną część artykułu stanowi przegląd metod stosowanych w badaniach struktur klastrowych. Autorka zamieściła również charakterystyki wybranych regionów opartych...
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Solvothermal synthesis and structural characterization of three polyoxotitanium-organic acid clusters
PublicationThree new titanium oxo-clusters Ti4O2(OiPr)10(OOCPhMe)2 (I), Ti6O4(OEt)8(OOCPhMe)8 (II) and Ti6O6(OEt)6(OOCCHPh2)6 (III) were obtained by easy one-step solvothermal reactions of titanium(IV) isopropoxide, alcohols and carboxylic acids. The three compounds were characterized by single-crystal and powder X-ray diffraction, TGA/DSC, optical and electron microscopy, and FTIR and NMR spectroscopy. X-ray powder diffraction and spectroscopy...
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Proximity and Innovation in Clusters: How Close, How Far?
PublicationThe concept of proximity, whilst attractive cognitively, is still a poorly explored area in management sciences. The earliest publications on proximity were published at the end of the twentieth century and the development of this concept was strongly influenced by The French School of Proximity (Kirat & Lung, 1999; Rallet & Torre, 1999; Torre & Gilly, 2000; Carrincazeaux et al., 2001; Torre & Rallet, 2005). However, the most influential...
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5-Thiocyanato-2′-deoxyuridine as a possible radiosensitizer: electron-induced formation of uracil-C5-thiyl radical and its dimerization
PublicationIn this work, we have synthesized 5-thiocyanato-2′-deoxyuridine (SCNdU) along with the C6-deuterated nucleobase 5-thiocyanatouracil (6-D-SCNU) and studied their reactions with radiation-produced electrons. ESR spectra in γ-irradiated nitrogen-saturated frozen homogeneous solutions (7.5 M LiCl in H2O or D2O) of these compounds show that electron-induced S–CN bond cleavage occurs to form a thiyl radical (dU-5-S˙ or 6-D-U-5-S˙) and...
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Structure of Small Platinum Clusters Revised
PublicationW pracy opisano wyniki obliczeń metodą DFT struktury 2-15 atomowych klastrów platyny.
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Superconductivity in a new intermetallic structure type based on endohedral Ta@Ir7Ge4 clusters
PublicationWe report the observation of superconductivity at a temperature near 3.5 K for the previously unreported compound TaIr2Ge2. In addition to being a superconductor, this material displays a new crystal structure type that contains endohedral clusters, as determined by single-crystal x-ray diffraction structure refinement; the structure is more complex than those of the commonly observed tetragonal 122 intermetallic phases. Despite...
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Theoretical treatment of charge-transfer processes induced by collision of C^q+ ions with uracil
PublicationWychwyt ładunku został opisany teoretycznie przy użyciu podstawowych metod chemii kwantowej, uzupełnionych półklasycznym opisem dynamiki zachodzącego procesu. Otrzymane przekroje czynne pokazują zróżnicowane zachowanie pod wpływem struktury elektronowej badanego jonu i mogą służyć do wyjaśniania prowadzonych badań doświadczalnych.
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Photocatalytic activity of TiO2 loaded with metal clusters
PublicationTiO2 modyfikowano powierzchniowo klasterami metali: srebra, złota i platyny. Zbadano wpływ rodzaju i ilości wprowadzonej domieszki, oraz matrycy TiO2 na aktywność fotokatalityczną otrzymanych próbek. Fotoaktywność próbek badano w reakcji degradacji fenolu (Co = 0,21 mmol/dm3 ) w zakresie światła Vis lub UV. Najwyższą aktywność zaobserwowano dla fotokatalizatorów zawierających 2%Ag, 1%Au oraz 0,5%Pt. Po 60 min naświetlania światłem...
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The role of clusters as collective actors in the energy transformation: the case of Mazovia Cluster ICT
PublicationPurpose – In our paper we aim to show the possibilities of implementing the idea of sustainability in the context of energy transformation using the concept of an industrial cluster. The implementation of the idea of sustainability is of particular importance from the perspective of the functioning of the meta-organisations involved in the implementation and promotion of decarbonisation processes. Industrial clusters, as collective...
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THE PROBLEM OF AIRFLOW AROUND BUILDINGS CLUSTERS IN DIFFERENT CONFIGURATIONS
PublicationIn the paper, the authors discuss the construction of a model of an exemplary urban layout. Numerical simulation has been performed by means of a commercial software Fluent using two different turbulence models: the popular k-ε realizable one, and the Reynolds Stress Model (RSM), which is still being developed. The former is a 2-equations model, while the latter – is a RSM model – that consists of 7 equations. The studies have...
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Water clusters in liquid organic matrices of different polarity
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Functionalization of electrode surfaces with monolayers of azocompounds and gold clusters.
PublicationWłaściwości monowarstw z azokoron na powierzchni złota były badane przy pomocy woltametrii i STM. Powierzchnia przypadająca na cząsteczkę została wyznaczona przy pomocy woltametrii i wynosi 0,65 nm kwadratowych. Wartość ta jest zgodna z wyznaczoną w oparciu o monowarstwę utworzoną na granicy powietrze-woda techniką Langmir-Blodgett. Tworzenie się klasterów złota i innych struktur obserwowano przy pomocy STM w przypadku gdy złota...
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CeIr3: superconductivity in a phase based on tetragonally close packed clusters
PublicationWe present the crystallographic analysis, superconducting and spectroscopic characterization, and theoretical modeling of CeIr3. Lattice parameters a = 5.2945(1) Å and c = 26.219(1) Å are found for the R-3m symmetry crystal structure, which are close to the literature values. CeIr3 is a moderate type-II superconductor (κ GL = 17, λ e–p = 0.65) below 2.5 K. Ce ions exhibit a strongly intermediate valence character as evidenced by...
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Modification of titanium dioxide with platinum ions and clusters: application in photocatalysis
PublicationW celu polepszenia właściwości fotokatalitycznych, TiO2 (komercyjny-P25 oraz syntezowany metoda zol-żel) był domieszkowany za pomocą jonów lub klasterów [Pt3(CO)6]62- platyny. Własności fizyczne fotokatalizatorów były badane za pomocą elektronowego mikroskopu transmisyjnego (TEM), dyfraktometru rentgenowskiego (XRD) oraz analizatora powierzchni właściwej (BET). Dyfuzyjna spektrometria odbiciowa (DRS) została zastosowana w celu...
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KernelHive: a new workflow-based framework for multilevel high performance computing using clusters and workstations with CPUs and GPUs
PublicationThe paper presents a new open-source framework called KernelHive for multilevel parallelization of computations among various clusters, cluster nodes, and finally, among both CPUs and GPUs for a particular application. An application is modeled as an acyclic directed graph with a possibility to run nodes in parallel and automatic expansion of nodes (called node unrolling) depending on the number of computation units available....
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Investigation of the magnetic hyperthermia effect in an aqueous dispersion of colloidosomal nanoparticle clusters
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BC-MPI: running an mpi application on multiple clusters with beesycluster connectivity
PublicationW artykule zaproponowano nowy pakiet BC-MPI, który umożliwiauruchomienie aplikacji MPI na wielu klastrach z różnymi implementacjami MPI. Wykorzystuje dedykowane implementacje MPIdo komunikacji wewnątrz klastrów oraz tryb MPI THREAD MULTIPLE dokomunikacji pomiędzy klastrami w dodatkowych wątkach aplikacji MPI. Ponadto, aplikacja BC-MPI może być automatycznie skompilowanai uruchomiona przez warstwę pośrednią BeesyCluster. BeesyClusterumożliwia...
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Formation of Enormously Strongly Bound Anionic Clusters Predicted in Binary Superacids
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How do Clusters Foster Sustainable Development? An Analysis of EU Policies
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Acetate-Induced Disassembly of Spherical Iron Oxide Nanoparticle Clusters into Monodispersed Core−Shell Structures upon Nanoemulsion Fusion
PublicationIt has been long known that the physical encapsulation of oleic acid-capped iron oxide nanoparticles (OA−IONPs) with the etyltrimethylammonium (CTA+) surfactant induces the formation of spherical iron oxide nanoparticle clusters (IONPCs). However, the behavior and functional properties of IONPCs in chemical reactions have been largely neglected and are still not well-understood. Herein, we report an unconventional ligand-exchange...
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Searching for space-time clusters: The CutL method compared to Kulldorff’s scan statistic
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Cyanido-Bridged Clusters with Remote N-Oxide Groups for Branched Multimetallic Systems
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Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles
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Early stage of critical clusters growth in phenomenological and Molecular Dynamic simulation models
PublicationW artykule opisano wzrost klastrów krytycznych w ramach klasycznego podejścia fenomenologicznego oraz dynamiczno-molekularnego (MD). Została wyprowadzona nowa formuła opisujaca liczbę klastrów krytycznych. Sformułowano równania opisujace wczesne etapy wzrostu kropli o rozmiarach krytycznych. Opisano wyniki symulacji dynamiczno-molekularnych powstawania klastrów w jednorodnej parze przesyconej oraz podano czasowe zmiany rozkładu...
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Early stage of critical clusters growth in phenomenological and Molecular Dynamic simulation models.
PublicationOpisano proces kondensacji pary wodnej w ujĘciu fenomenologicznymi dynamiczno-molekularnym. Wczesne fazy wzrostu klastra opisano w ramach klasycznej teorii Hertza-Knudsena. Obszernie przedstawiono wyniki symulacji dynamiczno-molekularnych zjawiska kondensacji pary wodnej z jednorodnej fazy gazowej (przebieg powstawania małych klastrów H2O i szybkość wzrostu klastrów ponadkrytycznych).
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PVM Web Cluster: integration of PVM clusters using Web services and CORBA.
PublicationProponujemy nową architekturę i jej implementację PVM Web Cluster, która umożliwia łatwe zrównoleglanie wykonania zadań PVM zarówno na geograficznie rozproszone klastry PVM jak i wewnątrz nich. Uruchamianie zadań jest wykonywane poprzez wywołanie usługi sieciowej (Web service), która negocjuje najlepszy klaster (klastry) dla danego zadania i komunikuje się z klastrami za pomocą standardu CORBA.
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(MgO)n−(n=1–5)Clusters: Multipole-Bound Anions and Photodetachment Spectroscopy
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Binary and Ternary Core–Shell Crystals of Polynuclear Coordination Clusters via Epitaxial Growth
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Parallel simulations of electrophysiological phenomena in myocardium on large 32 and 64-bit Linux clusters.
PublicationW pracy podjęto badania i przeprowadzono symulacje zjawisk elektrofizjologicznych w mięśniu sercowym z wykorzystaniem wytworzonego w tym celu oprogramowania równoległego opartego na MPI. Zaimplementowano i zbadano ulepszenia kodu prowadzące do uzyskania dobrej skalowalności oraz przeprowadzono testy wydajności na najnowszych 32 i 64-bitowych klastrach linuksowych. Praca stanowi próbę równoległej implementacji znanego podejścia...