Relevant bibliographies by topics / Ti3 Clusters

Academic literature on the topic 'Ti3 Clusters'

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Published: 6 September 2023

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Journal articles on the topic "Ti3 Clusters"

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Hinz, Dirk J., Gerd Meyer, Thorsten Dedecke, and Werner Urland. "Na2Ti3Cl8: From Isolated Ti2+ Ions to[Ti3]6+ Clusters." Angewandte Chemie International Edition in English 34, no. 1 (January 16, 1995): 71–73. http://dx.doi.org/10.1002/anie.199500711.

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Gao, Mei-Yan, Xiao-Xue Liu, Wei-Hui Fang, Lei Zhang, and Jian Zhang. "Synthesis and structural characterization of a dumbbell-like phenylphosphonate-stabilized Ti7–oxide cluster." Acta Crystallographica Section C Structural Chemistry 74, no. 11 (October 16, 2018): 1248–51. http://dx.doi.org/10.1107/s2053229618010707.

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In recent years, crystalline polyoxotitanium clusters (PTCs) have attracted increasing attention as a new kind of promising crystalline material. In this work, a PTC stabilized by phenylphosphonate ligands, i.e. hexa-μ-isopropanolato-hexaisopropanolatodi-μ3-oxido-hexa-μ3-phenylphosphonato-heptatitanium tetrahydrate, [Ti7(μ3-O)2(O3P-Phen)6(OiPr)12]·4H2O [PTC-54; H2O3P-Phen is phenylphosphonic acid, C6H5PO(OH)2, and HOiPr is isopropanol, C3H7OH], was obtained successfully through a facile one-step solvothermal reaction. The dumbbell-like core structure of PTC-54 can be described as two trinuclear {Ti3(μ3-O)} building units combined together by six phenylphosphonate ligands and one additional Ti atom, giving rise to a Ti7 cluster. Adjacent molecules of PTC-54 are further connected through π–π interactions between the phenyl groups to form a supramolecular one-dimensional chain.
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Zhang, Yu Hui, Quan Ji, and Xi Hua Pei. "Surface Morphology and Structure Study of Titanium Dioxide Thin Films Deposited on PET Substrates." Advanced Materials Research 79-82 (August 2009): 883–86. http://dx.doi.org/10.4028/www.scientific.net/amr.79-82.883.

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Titanium dioxide (TiO2) thin films were deposited by rf magnetron sputtering, using a Ti target (purity 99.99%), on poly (ethylene terephthalate) (PET) substrate. Argon and oxygen were used as the working and reacting gas, respectively. The surface morphology was studied using scanning electron microscopy (SEM) and atomic force microscopy (AFM), and the film composition and structure by X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). Uniform and compact TiO2 nanoparticles with diameter about 50 nm were deposited on PET substrates within 2 minutes. Many nano-sized particles aggregated and formed larger clusters after 5 minutes. The size of the clusters increased with increased sputtering time. The particles grew perpendicular to the substrate, and the surfaces of the films were smooth and undulate. The Ti2p peak was resolvable into the three valence species Ti4+, Ti3+ and Ti2+. The O/Ti ratio varied with the Ar: O2, ratio, the optimum value of which was in the range 4-8. The TiO2 films deposited on PET substrate were amorphous.
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HINZ, D. J., G. MEYER, T. DEDECKE, and W. URLAND. "ChemInform Abstract: Na2Ti3Cl8: From Isolated Ti2+ Ions to (Ti3)6+ Clusters." ChemInform 26, no. 14 (August 18, 2010): no. http://dx.doi.org/10.1002/chin.199514005.

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Gorokhovsky, Alexander, Natalia Morozova, Gleb Yurkov, Olga Grapenko, Alexander Kozinkin, Alexei Kozakov, Anatoliy Nikolskiy, Elena Tretyachenko, Andrey Semenov, and Vitaliy Solodilov. "Catalytic Decomposition of H2O2 in the Aqueous Dispersions of the Potassium Polytitanates Produced in Different Conditions of Molten Salt Synthesis." Molecules 28, no. 13 (June 23, 2023): 4945. http://dx.doi.org/10.3390/molecules28134945.

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It is shown that the potassium polytitanate powder (PPT) synthesized at 500 °C via the treatment of powdered TiO2 (rutile) in molten mixtures of KOH and KNO3 is a cheap and effective catalyst of H2O2 chemical decomposition in aqueous solutions. At the same time, the PPT catalytic activity strongly depends on the [TiO2]:[KOH]:[KNO3] weight ratio in the mixture used for the synthesis, increasing with [KNO3] in the order of PPT (30:30:40) < PPT (30:50:20) < PPT (30:70:0). The obtained results are explained by increased [Ti3+] in the PPT structure (XPS data), which is grown in this order from 0 to 4.0 and 21.9 at.%, respectively, due to the reduced oxidation activity of the melt used for PPT synthesis. The mechanism of the autocatalytic process taking place in the PPT-H2O2-H2O system is analyzed. Taking into account the data of FT-IR spectroscopy, it is assumed that the increased catalytic activity of the investigated materials is related to the increased surface concentration of the Ti4+-O(H)-Ti4+ groups, formed from the Ti3+-O(H3O+)-Ti4+ clusters and further transformed into Ti-O-O-H catalytic centers. Some possible applications of the PPT-H2O2-H2O catalytic system, including the oxidation processes of green chemistry and photo-catalysis, are discussed.
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Guo, Yu Chen, Hui Qing Fan, and Jing Shi. "Effect of Nb and Mn Substitution on Bi0.5Na0.5TiO3 Lead-Free Piezoceramics with Enhanced Electrical Properties." Applied Mechanics and Materials 863 (February 2017): 8–14. http://dx.doi.org/10.4028/www.scientific.net/amm.863.8.

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The perovskite oxide Bi0.5Na0.5MnxTi1-xO3, Bi0.5Na0.5NbxTi1-xO3, Bi0.5Na0.5 (Mn0.5Nb0.5)xTi1-xO3 and Bi0.5Na0.5TiO3 ceramics (x=0.25%) were prepared via the conventional solid state reaction method. The role of Mn as an acceptor, Nb as a donor and (Mn0.5Nb0.5) substitution at B site in BNT lead-free piezoceramics was investigated. The (Mn0.5Nb0.5) substitution led to the inhibited of reduction of Ti4+ to Ti3+ and gave rise to large defect-dipole clusters containing highly localized electrons which should be responsible for the increase of Tc and Td. The ferroelectric properties and field-induced strains were both improved by Mn-acceptor and (Mn0.5Nb0.5) co-doped. The fatigue-resistant properties of Nb doped BNT ceramics were comparable to BNT ceramics, Mn doped ceramics were found to have significantly improved fatigue-resistant properties, while almost no profound fatigue was observed in BNT-MnNb ceramics after switching over 106 cycles at room temperature.
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Sun, Qingbo, Shaoyang Zhang, David Cortie, Julien Langley, Nicholas Cox, Terry J. Frankcombe, Jie Gao, et al. "Highly Efficient Visible Light Catalysts Driven by Ti3+ -VO -2Ti4+ -N3− Defect Clusters." ChemNanoMat 5, no. 2 (November 19, 2018): 169–74. http://dx.doi.org/10.1002/cnma.201800400.

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Guskos, Nikos, Janusz Typek, Grzegorz Zolnierkiewicz, Aleksander Guskos, Pawel Berczynski, Diana Dolat, Sylwia Mozia, Konstantinos Aidinis, Konrad Kruk, and Antoni W. Morawski. "Temperature study of magnetic resonance spectra of co-modified (Co,N)-TiO2 nanocomposites." Materials Science-Poland 34, no. 2 (June 1, 2016): 242–50. http://dx.doi.org/10.1515/msp-2016-0042.

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AbstractThe (nCo,N)-TiO2 (n = 1, 5 and 10 wt.% of Co) nanocomposites were investigated by magnetic resonance spectroscopy in 4 K to 290 K range. Analyses of ferromagnetic/electron paramagnetic resonance (FMR/EPR) spectra in terms of four Callen lineshape components revealed the existence of two types of magnetic centers, one derived from metallic cobalt nanoparticles in superparamagnetic (SPM) phase and the other from cobalt clusters in the TiO2 lattice. Additionally, at low temperature the EPR spectrum arising from Ti3+ ions was also registered. Both relaxations of the Landau-Lifshitz type and the Bloch-Bloembergen type played an important role at high temperature in determining the linewidths and the latter relaxation was prevailing at low temperature. Analysis of the integrated intensity showed that the SPM signal is due to small size FM cobalt nanoparticles while the paramagnetic signal from Co clusters originates from those nanoparticles in which the concentration of magnetic polarons is below the percolation threshold.
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Salomatina, Evgeniia, Pavel Shelud’ko, Vsevolod Kuz’michev, and Larisa Smirnova. "Photocatalytic Decomposition of Azo Dyes and Phenols Using Polymer Composites Containing Nanostructured Poly(titanium Oxide) Doped with Gold or Silver Nanoparticles under Light Irradiation in a Wide Wavelength Range." Catalysts 13, no. 2 (February 16, 2023): 423. http://dx.doi.org/10.3390/catal13020423.

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The photocatalytic properties of poly(titanium oxide) (PTO) dispersed in optically transparent polymeric matrices of different natures under the action of both UV and visible light on aqueous solutions of azo dyes and phenols were investigated. PTO in materials forms clusters of mixed polymorphic modification—anatase and rutile—with an average size ~12 nm. With a one-electron transition Ti4+ + e− → Ti3+ accompanied by a reversible break of the Ti-O bond, the formation of electron-hole pairs and, consequently, active oxygen species occurs in PTO under UV irradiation. The PTO band gap in nanocomposites is 3.11–3.35 eV. Its doping with gold and silver nanoparticles with sizes from ~10 to ~30 nm reduces the PTO band gap by up to 2.11 eV, which leads to the operating wavelength range extension of the materials. It provides the enhancement of nanocomposites’ photocatalytic properties under UV irradiation and is the reason for their high activity under visible light action. It was found that azo dyes decompose by ~90% in this case. A phenol and para-nitrophenol conversion of 80–90% was proven at ~60 min upon their aqueous solutions’ visible-light irradiation at the nanocomposite concentration in a solution of 0.5 g/L.
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Mohrhusen, Lars, Maximilian Grebien, and Katharina Al-Shamery. "Electron Transfer in Oxide–Oxide Cocatalysts: Interaction of Tungsten Oxide Clusters with Ti3+ States in Rutile TiO2." Journal of Physical Chemistry C 124, no. 43 (October 19, 2020): 23661–73. http://dx.doi.org/10.1021/acs.jpcc.0c06591.

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Dissertations / Theses on the topic "Ti3 Clusters"

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Johnston, Simon Richard. "Characterisation of basic lead(II) and tin(II) compounds from aqueous systems." Thesis, Brunel University, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.294510.

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Watson, Thomas Francis. "Tin Oxide Cluster Assembled Films: Morphology and Gas Sensors." Thesis, University of Canterbury. Physics and Astronomy, 2009. http://hdl.handle.net/10092/3160.

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In this thesis, investigations into fabricating tin oxide hydrogen gas sensors from films assembled by the deposition of tin clusters are reported. The tin clusters were formed in a UHV compatible cluster apparatus by DC magnetron sputtering and inert gas aggregation. Through SEM imaging, it was found that the morphology of tin cluster assembled films deposited onto silicon nitride substrates was highly coalesced. The coalescence between the clusters was significantly reduced by reacting the clusters with nitrogen before they were deposited. This resulted in granular films with a grain size close to that of the deposited clusters. The coalesced and granular tin films were used to fabricate tin oxide conducti-metric gas sensors. This was done by depositing the tin films onto gold contacts and then oxidising them by baking them at 250°C for 24 hours. The sensors were tested using a purpose built gas test rig. It was found that the sensors with the granular film morphology were much more sensitive to 500 ppm, 1000 ppm, and 5000 ppm of hydrogen at 200°C in ambient air with zero humidity. This was attributed to the smaller grain size and the larger surface area of the granular films.
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Machell, Jonathan Charles. "Structural and synthetic studies of compounds containing tin and the noble metals." Thesis, University of Oxford, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.253417.

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Adolph, Marcus [Verfasser], Thomas [Akademischer Betreuer] Möller, and Tim [Akademischer Betreuer] Laarmann. "Cluster-light interaction and imaging of cluster growth processes / Marcus Adolph. Gutachter: Thomas Möller ; Tim Laarmann. Betreuer: Thomas Möller." Berlin : Technische Universität Berlin, 2014. http://d-nb.info/1067386351/34.

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Quinan, Paulo Gustavo. "Engenharia de requisitos de stakeholders de sistemas de TIC na gestão do trabalho colaborativo do API.nano." Universidade do Estado de Santa Catarina, 2013. http://tede.udesc.br/handle/handle/48.

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
More than ever organizations are linking themselves in networks, and governments, aware of what can be gained with those connections, are developing incentives to foster its development. In Florianópolis, the promulgation of the Law of Innovation defined incentives to the formation of organizational networks, called Arranjos Promotores de Inovação (API). With that, the city s first API, the API.nano, started to be developed by CERTI, which invited LabGes/ESAG/UDESC to define the API s management and governance system, containing the system s business process mapping. In this context, this thesis details the development of a stakeholders requirement engineering of ICT systems capable of supporting the collaborative activities of the API.nano s organizations based in the process mapping developed. Supported by the literature about clusters of innovation, computer-supported cooperative work and requirement engineering, the research is divided in two phases. The first one constituted in the coding of the activities of the process mapping, which allowed their classification in 11 collaborative characteristics. Afterwards, a interpretative requirement analysis of the relationships exposed by the coding ensued. As a result, 30 stakeholders requirements were elicited. These requirements can the base for the definition of a ICT systems ecology capable of satisfying the collaborative work support technological needs of the API.
Cada vez mais organizações vem se ligando em redes, e os governantes, cientes dos ganhos obtidos com estas ligações, criam incentivos para fomentar seu desenvolvimento. Em Florianópolis, a promulgação da Lei da Inovação criou incentivos para a formação de redes organizacionais chamadas pela lei de Arranjos Promotores de Inovação (API). Com isso, o primeiro API da cidade, o API.nano, começou a ser desenvolvido pela Fundação CERTI, que convidou o LabGes/ESAG/UDESC a definir o sistema de gestão e governança do API, contendo um mapeamento de processos de negócio do sistema. Neste contexto, esta dissertação detalha o desenvolvimento de uma engenharia de requisitos de stakeholder de sistemas de TIC capazes de auxiliar as atividades colaborativas das organizações do API.nano com base no mapeamento de processos desenvolvido. Fundamentada pela literatura sobre clusters de inovação, sistemas de TIC no trabalho colaborativo e engenharia de requisitos, a pesquisa se dividiu em duas etapas. A primeira consistiu numa codificação das atividades do mapeamento de processos, que permitiu a classificação das atividades em 11 características colaborativas. Em seguida, uma análise de requisitos interpretativa foi realizada nas relações expostas pela codificação. Como resultado, 30 requisitos de stakeholders foram propostos. Estes requisitos podem servir de base para a definição de uma ecologia de sistemas de TIC capaz de satisfazer as necessidades tecnológicas de suporte do trabalho colaborativo do API.
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Süß, Tim [Verfasser], and auf der Heide Friedhelm [Akademischer Betreuer] Meyer. "Parallel real-time rendering using heterogeneous PC clusters / Tim Süß. Betreuer: Friedhelm Meyer auf der Heide." Paderborn : Universitätsbibliothek, 2011. http://d-nb.info/1036510972/34.

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Matsutsu, Molefi. "Pt and Pt-Pd cluster interaction with graphene and TiO₂ based supports: A DFT study." Doctoral thesis, University of Cape Town, 2016. http://hdl.handle.net/11427/22922.

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Density functional theory (DFT) calculations have been performed to gain insight into the role of defects present on the surface of graphene and TiO₂ based supports on supported metal clusters. The clusters considered are a Pt₃₈ cluster and a bimetallic Pt₃₂Pd₆ alloy. The defects considered on graphene based supports are monovacancy defective graphene, OH and COOH functionalised graphene. The defects considered on TiO₂ based supports are a partially reduced TiO₂(110) surface with a surface oxygen bridge vacancy and hydroxylated TiO₂(110) surface with surface OH groups. The defect free graphene and TiO₂ surfaces were also considered. For both the Pt₃₈ and Pt₃₂Pd₆ cluster, and on both defect containing graphene and TiO₂ (except on hydroxylated TiO₂(110) surface) the binding of the clusters is enhanced relative to binding on the defect free supports. Enhanced binding at the defects imply that the clusters are bound strongly to the support and thus less likely to detach from the support material relative to binding on the defect free supports. Therefore, the defects may improve the durability of the catalyst by limiting particle detachment. The electronic properties of the cluster are modified differently depending on the identity of the defect present on the support. On the graphene based supports, OH functionalisation is expected to result in weaker binding energy of adsorbate molecules, whereas COOH functionalisation is expected to result in stronger binding energy of adsorbates for the supported Pt₃₈ cluster. This is due to different shifts in d-band centre of the facets on the cluster supported on these supports. Therefore, it can be expected that the Pt₃₈ cluster supported on OH functionalised graphene will be more tolerant to poison molecules. This is due to reduced binding strength of adsorbates on OH functionalised graphene compared to adsorption on COOH functionalised graphene. For the Pt₃₂Pd₆ cluster the OH and COOH functional groups do not appreciably modify the d-band centre of the facets available to reactants, and thus is expected not to significantly modify the binding strength of adsorbate molecules relative to binding on the free unsupported Pt₃₂Pd₆ cluster. The binding energy of adsorbate molecules on the Pt₃₈ cluster supported on defect containing TiO₂ is expected to be stronger than on the Pt₃₈ cluster supported on defective graphene based supports, due to higher extent of upward shift of the d-band centre of the exposed facets. The enhanced binding energy of adsorbates on the Pt₃₈ cluster supported on TiO₂ supports may be detrimental to catalyst durability and activity. This can be due to strong binding of poison molecules and reaction intermediates which maybe too strongly bound on the surface such that they cannot participate in further reaction steps. Overall it might turn out that the functionalised graphene based supports are better support materials over the TiO₂ based materials for particular reactions. The Nb-doped partially reduced TiO₂(110) surface attaches the Pt₃₂Pd₆ cluster strongly to the support compared to the functionalised graphene supports. Furthermore, the binding energy of adsorbate molecules is expected to be weaker on the Pt₃₂Pd₆ cluster supported on the Nbdoped partially reduced TiO₂(110) surface compared to the functionalised graphene supports. This might be beneficial as poison molecules may be weakly bound to the cluster resulting in high resistance to poisoning which can also have a positive effect on catalyst activity. In addition to enhancing binding of the cluster to the support and affecting the binding energy of adsorbates on the supported clusters, some of the defects can also alter the ordering pattern of Pd and Pt atoms within the Pt₃₂Pd₆ cluster. OH functionalised graphene and Nbdoped partially reduced TiO₂(110) surface result in segregation of Pd towards the clustersupport interface, thereby exposing more Pt atoms at the surface facets of the cluster. The modified arrangement of Pt and Pd atoms may result in modification of the reactivity of the Pt₃₂Pd₆ cluster. The results of this study indicate that the defects can play a vital role in determining the activity and durability of the catalyst. By having the right combination of defects on the support material, the durability and catalytic activity of the catalyst can be fine-tuned simultaneously. This can lead to better design of catalysts.
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Potier, François. "Réticulation dynamique de polymères par des nanobriques inorganiques : nouveaux matériaux hybrides autoréparants et thermoformables." Thesis, Paris 6, 2015. http://www.theses.fr/2015PA066323/document.

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Le cluster d’étain [(BuSn)12O14OH6]AMPS2 a servi de nanobrique pour l’élaboration de matériaux auto-réparants et themoformables. Le matériau hybride synthétisé est un élastomère capable de récupérer l’ensemble de ses propriétés mécaniques après avoir subi un endommagement mécanique, allant de la fissure de quelques μm à un endommagement drastique. En plus d’être réparable le matériau est recyclable, ce qui est un comportement exceptionnel pour un élastomère. Les liaisons ioniques entre le cœur du cluster et ses ligands qui connectent entre elles les chaînes macromoléculaires sont à la fois suffisamment fortes pour permettre de réticuler les chaînes et d’atteindre les propriétés d’un élastomère et suffisamment labiles pour permettre au réseau d’être dynamique. Les propriétés mécaniques des matériaux ont été évaluées mettant en évidence la nature dynamique du réseau à l’échelle macroscopique. La RMN DOSY a permis de mettre en évidence la dynamique dans le réseau à l’échelle moléculaire confirmant le rôle du cluster. Afin d’obtenir des matériaux avec des modules mécaniques élevés, des copolymères constitués de blocs rigides de polystyrène et de blocs souples de poly(acrylate de n-butyle) au sein duquel le cluster fonctionnel a été incorporé assurant la réticulation dynamique du matériau ont été synthétisé par polymérisation RAFT . Ces systèmes possèdent des propriétés de réparation thermostimulée, de thermoformage et peuvent être recyclés, contrairement aux élastomères thermoplastiques conventionnels. Cette stratégie de synthèse permet d’augmenter le module élastique G’ de 0,1 MPa pour l’élastomère à 500 MPa pour les copolymères tout en conservant un caractère dynamique
A butyltin oxo-cluster macrocation, [(BuSn)12O14(OH)6]AMPS2, has been chosen as the Nano Building Block to create self-healing and malleable materials. The functional ligands enable the cluster to ionically cross-link poly(n-butyl acrylate) chains. The resulting hybrid material is an elastomer possessing properties which enable it to recover from damages: from a few μm depth cut to a dramatic failure. In addition, this material is recyclable, which is an exceptional property for an elastomer. The origin of the dynamic behavior is the ionic interaction between the cluster core and its ligands which are connected by macromolecular chains. Such interactions are strong enough to cross-link the polymer and consequently exhibit rubber-like elasticity behavior as well as render it labile enough to allow dynamic bond recombination leading to a dynamic network. Mechanical properties of the material (DMTA, Tensile Tests, and Relaxation Tests) have been evaluated and verify the macroscopic dynamic nature of the network. DOSY NMR experiments demonstrate the molecular dynamic of the networks, attesting the key role of the cluster. Concentrating on the development of high mechanical modulus materials with dynamic network, copolymers using hard blocks made of polystyrene and soft blocks of poly(n-butyl acrylate) which are cross-linked by the cluster have been synthetized. Such materials have thermo-stimulated healing properties, can be recycled, and are malleable, which is not the case for conventional thermoplastics. This synthesis strategy enables to raise the elastic modulus of the elastomer from 0.1 MPa to 500 MPa while maintaining the co-polymers dynamic properties
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Anders, Peter. "Formation and evolution of star clusters in interacting galaxies." Doctoral thesis, [S.l.] : [s.n.], 2006. http://webdoc.sub.gwdg.de/diss/2006/anders.

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Santos, Acassio Rocha. "Estudo de clusters met?licos de alum?nio-s?dio, alum?niopot?ssio, alum?nio-l?tio e s?dio-l?tio pelas abordagens de algoritmos gen?ticos, c?lculos qu?nticos e an?lise topol?gica." PROGRAMA DE P?S-GRADUA??O EM QU?MICA, 2017. https://repositorio.ufrn.br/jspui/handle/123456789/23542.

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O estudo te?rico de clusters met?licos tem despertado um interesse consider?vel, devido ? possibilidade de criar novas ligas de materiais em nanoescala, as chamadas "nanoligas". Pesquisas sobre nanoligas desempenham papel significativo na Ci?ncia de Materiais, pois, entre seus objetivos mais importantes, est?o o de prever a estabilidade das estruturas, seus modos de crescimento, bem como o de auxiliar a interpreta??o de medidas espectrosc?picas e outras medi??es experimentais. Nesse contexto, um grande n?mero de m?todos foi relatado nos ?ltimos anos para a otimiza??o do m?nimo global de grupos at?micos e moleculares, sendo um dos mais utilizados atualmente o do Algoritmo Gen?tico (doravante, GA), o qual baseia-se em princ?pios relacionados a processos evolutivos, em operadores inspirados na Teoria da Evolu??o e na Gen?tica, isto ?, na recombina??o, muta??o e sele??o natural. Particularmente, o GA com a implementa??o do potencial Gupta tem se mostrado eficiente na busca de solu??es ??timas? em problemas de otimiza??o de clusters met?licos. Esta disserta??o ? composta por cap?tulos de introdu??o, de metodologia, de abordagem te?rica (Cap. 1, 2 e 3); e tamb?m por cap?tulos que cont?m artigos sobre o tema proposto (Cap. 4, 5 e 6). No primeiro artigo (Cap. 4), analisaram-se clusters bimet?licos AlxNay (x+y?55) por meio da aplica??o do GA com a implementa??o do potencial Gupta. Com base tamb?m na aplica??o do GA, no segundo cap?tulo (Cap. 5) foram estudados clusters de AlxLiy e AlxKy (x+y ? 55). Em ambos os trabalhos, para elevar a efici?ncia do GA, introduziu-se mais dois operadores: o Aniquilador e o Hist?ria. Ao serem comparadas as estruturas obtidas por meio do GA com potencial Gupta para clusters de alum?nio puro, l?tio puro e alum?nio-l?tio com resultados recentes da literatura, verificou-se que para os sistemas Al2, Al3, Al6, Al8, Al9, Li5, Li6, Li7, Al1Li5, Al1Li7 e Al1Li8 as geometrias obtidas foram muito semelhantes ?quelas resultantes de c?lculos de funcional de densidade e ab initio[como CCSD(T)]. No terceiro artigo (Cap. 6), analisou-se um novo algoritmo gen?tico qu?ntico (Q-GA) para pequenos sistemas de clusters NaxLiy com (x+y ? 10). Constatou-se que o Q-GA apresenta maior efici?ncia na busca do m?nimo global em rela??o ao GA com o potencial Gupta. Isso porque o primeiro utiliza m?todo qu?ntico, enquanto o segundo usa um m?todo cl?ssico. Por ser mais preciso, o Q-GA possui uma abrang?ncia menor. Neste artigo, al?m de c?lculos ab inito, tamb?m foram realizados c?lculos topol?gicos a partir da Teoria Qu?ntica de ?tomos em Mol?culas (QTAIM) para as estruturas Na1Li5, Na2Li4, Na3Li3, Na4Li2 e Na5Li1, obtidas pelo Q-GA. Nessas estruturas, chama a aten??o o fato de n?o haver caminho de liga??o envolvendo diretamente os metais, sendo unidos por pseudo?tomos, com exce??o do Na5Li1. Algumas intera??es at?micas n?o foram indicadas pelo caminho de liga??o e sua an?lise foi feita pelo ?ndice de deslocaliza??o (DI). No sistema Na1Li5, os pares at?micos Na1-Li2 e Na1-Li6 t?m as intera??es mais fortes (e equivalentes ? do sistema NaLi) de todos os pares Na-Li de todos clusters NaxLiy(x+y=6); ao mesmo tempo, os outros pares Na-Li t?m intera??es dez vezes mais fracas do que aquelas do sistema NaLi. As intera??es Na-Na dos clusters Na4Li2 e Na5Li1 s?o as mais fortes quando comparadas com sistemas puros. Por fim, verificou-se que a f?rmula do grau de degeneresc?ncia do ?ndice de aromaticidade D3BIA e a carga at?mica indicaram que os ?tomos de l?tio mais pr?ximo ao ?tomo de s?dio transferem carga para esse ?ltimo.
The theoretical study of metal clusters has drawn considerable interest due to the possibility of creating new alloys from materials in nanoscale, the so-called "nanoalloys". Research on nanoalloys has had an important role in materials science, since, among some of its most relevant objectives, we may find the prediction of stability in structures, their manners of growth and further assistance in the interpretation of spectroscopic and other experimental measures. In this context, several methods have been reported in the last few years towards the global minimum optimization of atomic and molecular groups, where the Genetic Algorithm (henceforth GA) is currently considered one of the most used methods, whilst based on principles related to evolutionary processes as well as operators inspired by the Theory of Evolution and Genetics, i. e., by recombination, mutation and natural selection. The GA method in particular, and altogether with the implementation of the Gupta potential, has become efficient in the search for ?optimal? solutions for optimization problems in metallic clusters. The present dissertation is composed of chapters consisting of introduction, methodology and theoretical considerations (Chap. 1, 2 and 3), as well as of chapters containing articles on the proposed subject (Chap. 4, 5 and 6). In the first article (Chap. 4), we may find the analysis of AlxNay (x + y ? 55) bimetallic clusters through the Genetic Algorithm method with the implementation of the Gupta potential. Also based on the GA application, in the following chapter (Chap. 5) we may find a study regarding AlxLiy e AlxKy (x+y ? 55) clusters. In both works, in order to improve GA efficiency, two additional operators have been introduced: Annihilator and History. By being compared to structures obtained by means of GA with Gupta potential for pure aluminum, pure lithium and aluminum-lithium clusters in recent results from literature, it has been verified that, regarding systems Al2, Al3, Al6, Al8, Al9, Li5, Li6, Li7, Al1Li5, Al1Li7 e Al1Li8, the obtained geometries were very similar to those resulting from density functional and ab initio calculations [such as CCSD(T)]. In the third chapter (Chap. 6), we analyzed a new quantum genetic algorithm (QGA) for small cluster systems NaxLiy with (x+y ? 10). It has been observed that Q-GA presents an improved efficiency towards a global minimum regarding the GA with the Gupta potential. That has been the case since the former uses the quantum method, while the latter uses a classic method. More specifically, the Q-GA has a narrower scope. In this article, besides ab initio calculations, topological calculations were performed as well, grounded on the Quantum Theory of Atoms in Molecules (QTAIM) for the structures Na1Li5, Na2Li4, Na3Li3, Na4Li2 e Na5Li1 obtained by the Q-GA. In these structures, it is evident that there is no bonding path between the metals, since they are bonded by pseudo atoms, with the exception of the Na5Li1. Some of the atomic interactions have not been suggested by the bonding path, being their analysis performed according to the delocalization index (DI). In the Na5Li1 system, the atomic pairs Na1-Li2 and Na1-Li6 have the strongest interactions (equivalent to the NaLi system) of all Na-Li pairs in all of the NaxLiy (x+y=6) clusters; concurrently, other Na-Li pairs bear interactions ten times weaker than those from the NaLi system. The Na-Na interactions from the clusters Na4Li2 e Na5Li1 are stronger when compared to pure systems. Finally, it has been verified that the degree of degeneracy formula of the aromaticity index D3BIA and the atomic charge suggest that the lithium atoms that are closer to the sodium atom transfer charge to the latter.
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Books on the topic "Ti3 Clusters"

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Vicente, Jérôme. Les espaces de la net-économie: Clusters TIC et aménagement numérique des territoires. Paris: Economica, 2005.

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Peneder, Michael. Creating a coherent design for cluster analysis and related policies: The Austrian "TIP" experience. Wien: Österreichisches Institut für Wirtschaftsforschung, 1997.

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Farvel til et våpen: Historien om Oslo-prosessen og forbudet mot klasevåpen. [Oslo]: NRK Aktivum, 2010.

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Book chapters on the topic "Ti3 Clusters"

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Bentzon, M. D., and F. Kragh. "Ultra-fine particles of TiN." In Small Particles and Inorganic Clusters, 299–301. Berlin, Heidelberg: Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-76178-2_72.

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Ganteför, G., M. Gausa, K. H. Meiwes-Broer, and H. O. Lutz. "Photoemission from tin and lead cluster anions." In Small Particles and Inorganic Clusters, 405–9. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/978-3-642-74913-1_91.

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Schmude, Richard W., Karl A. Gingerich, and Joseph E. Kingcade. "Thermal Constants and Structure of Tin Clusters." In Metal-Metal Bonds and Clusters in Chemistry and Catalysis, 314. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4899-2492-6_24.

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Kumar, Jitendra, and M. Ghosh. "On the Dispersion and Characteristics of Platinum-Tin Bimetallic Clusters." In Physics and Chemistry of Small Clusters, 819–24. Boston, MA: Springer US, 1987. http://dx.doi.org/10.1007/978-1-4757-0357-3_109.

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LaiHing, K., R. G. Wheeler, W. L. Wilson, and M. A. Duncan. "Laser Vaporization and Photoionization Studies of Tin and Lead Clusters." In Physics and Chemistry of Small Clusters, 83–87. Boston, MA: Springer US, 1987. http://dx.doi.org/10.1007/978-1-4757-0357-3_13.

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Park, Young Won, and Ye Jin Park. "Cluster-Level Legitimacy and Strategic Tie Formation of Ventures." In Corporate Social Responsibility and Entrepreneurship for Sustainability, 81–93. Singapore: Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-16-3460-4_6.

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Murase, K., and T. Fukunaga. "Stability and Formation of the Clusters with Tetrahedral Units in Germanium-Tin-Selenium Glasses." In Proceedings of the 17th International Conference on the Physics of Semiconductors, 943–46. New York, NY: Springer New York, 1985. http://dx.doi.org/10.1007/978-1-4615-7682-2_210.

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Lamiel-Garcia, Oriol, Stefan T. Bromley, and Francesc Illas. "Low-energy nanoscale clusters of (TiC)n n = 6, 12: a structural and energetic comparison with MgO." In Highlights in Theoretical Chemistry, 213–18. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-41272-1_24.

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Adams, Richard D., and Burjor Captain. "Chapter 31. Polynuclear Transition Metal Cluster Complexes Containing Tin Ligands: Precursors to New Heterogeneous Nano-Catalysts." In Turning Points in Solid-State, Materials and Surface Science, 534–49. Cambridge: Royal Society of Chemistry, 2007. http://dx.doi.org/10.1039/9781847558183-00534.

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Jiménez, Karla Paola, and Beatriz Junquera. "TIC Cluster in Asturias (Spain): A Success Case." In Business Clusters, 317–41. Routledge India, 2020. http://dx.doi.org/10.4324/9780367817954-15.

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Conference papers on the topic "Ti3 Clusters"

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Ramasamy, Manikandan, Thomas Norman, and Rohit Jain. "Does Scatter Matter? Improved Understanding of UH-60A Wind Tunnel Rotor Measurements Using Data-Driven Clustering and CREATE-AV Helios." In Vertical Flight Society 77th Annual Forum & Technology Display. The Vertical Flight Society, 2021. http://dx.doi.org/10.4050/f-0077-2021-16721.

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A data-driven clustering algorithm based on proper orthogonal decomposition was applied to assess the scatter found in the UH-60A wind tunnel airloads measurements. Upon verifying the capability of the algorithm, pushrod loads, blade surface pressure, sectional loads, and torsional moments were analyzed. Spatial eigenmodes resulting from the decomposition provided the optimal basis; projection of the individual cycles on to the high singular value modes allowed visualizing the statistical distribution of data over the entire azimuth. While not all cases showed furcation in the data, bimodal distribution was found in the high thrust cases, where statistically normal distribution is generally assumed. Consequent clustering of the measured cycles produced excellent correlation among clusters found in the pushrod loads, blade surface pressure, and torsional moment that suggest a common source for furcation in the data. The cycles assigned to one group repeatedly showed distinguishable variations from the other group in terms of the presence/absence of a dynamic stall vortex, azimuthal occurrence of stall, chordwise location of separation and reattachment etc. When one of the cluster is smaller in size compared to the other, the conventional phase-average obscured all the intricate features even when the loads are substantially higher than the larger cluster. In general, clustering the data set when warranted showed not only higher peak loads but also lower variance for both the clusters across the entire azimuth compared to the conventional simple phase-average results. Computational simulations were conducted using CREATETM-AV Helios towards understanding the underlying flow field. Misjudged earlier as under/over-predictive when compared with the simple phase-average data, Helios results consistently showed significantly improved correlation with the smaller of the two clusters. Combining the clustered results and the flow visualization provided by Helios, aperiodicity in the spatial location and the strength of both the trim tab vortices and tip vortices have also been hypothesized as potential sources of furcation.
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Nagy, C., D. Rusu, C. Somesan, S. Filip, M. Rusu, L. David, Madalin Bunoiu, and Iosif Malaescu. "Structural Investigation of Dinuclear Clusters Incorporated in Polyoxotungstates." In PHYSICS CONFERENCE TIM-10. AIP, 2011. http://dx.doi.org/10.1063/1.3647089.

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Gandhi, Prasanna, and Jaish Meena. "Chaos in Inverted Flexible Pendulum With Tip Mass." In ASME 2014 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/imece2014-38500.

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Flexible link systems are increasingly being used in the robotic and other applications. The dynamics of distributed parameter single flexible link system, especially in the vertical planes, is known to demonstrate chaotic behavior upon harmonic excitation. However, to the best of authors knowledge, chaotic dynamics of ultra-large deflection flexible systems with distributed and lumped parameters considered together has not been considered in the literature so far. Dynamics of a representative case, an inverted flexible pendulum with tip mass on cart system, is analysed in this paper. Experimental results on a custom built system consisting of link having 1. ultra large deformation (300 times thickness) as compared to thickness, 2. a tip mass, and 3. base fixed to a cart, under harmonic excitation under several frequencies were obtained. Poincaré maps with large set of data show successive progression with a small cluster of points to start with splitting into two clusters finally leading to butterfly figure of chaotic vibrations. Effect of variation of the excitation amplitude is also explored leading to interesting change in the patterns of Poincaré maps observed.
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Nikiforov, Anatoliy E., Vladimir A. Chernyshev, Vasiliy P. Volodin, Nicolae M. Avram, Calin N. Avram, Madalin Bunoiu, and Iosif Malaescu. "Ytterbium Clusters in Fluorite CaF[sub 2]." In PROCEEDINGS OF THE PHYSICS CONFERENCE: TIM—08. AIP, 2009. http://dx.doi.org/10.1063/1.3153462.

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Banik, Ivan, Jozefa Lukovičová, Bimal Kumar Sarkar, and Peter Šín. "Barrier–cluster–heating model and photoinduced phenomena in chalcogenide glasses." In TIM 2013 PHYSICS CONFERENCE. AIP Publishing LLC, 2014. http://dx.doi.org/10.1063/1.4903021.

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Das, Nishith K., and T. Shoji. "First-Principles Study of Atomic Hydrogen and Oxygen Adsorption on Doped-Iron Nanoclusters." In 2016 24th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/icone24-60516.

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Density functional theory calculations have been used to calculate the ground state structure and oxygen and hydrogen adsorption properties of the pure and doped-iron nanoclusters. Small atomic clusters containing two to six atoms have been considered and a single Fe atom has replaced by a minor element i.e. Zr, Ti, and Sc. Doping of a minor element increases the cluster stability and octahedron Fe5Zr is the most stable structure within this study. Zr- and Sc-doped clusters have the highest oxygen and hydrogen adsorption energy. The electronic structure shows a strong hybridization between the metal 3d and oxygen 2p orbitals with a small contribution from metal 4s and 3p orbitals. Additionally, H s and metal 4s states form a new peak below the Fermi energy and a small modification is observed for 3d orbitals near the Fermi level. A small amount of Zr- and Sc-doping into the Fe-based alloys might improve the oxide film adherence.
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Wu, Shengjia, Jwo Pan, Douglas A. Scarth, and Sterling St. Lawrence. "Deformation Behavior and J-Integral of Macroscopic Hydride Platelet Clusters in Hydrided Zr-2.5Nb Pressure Tube Materials Under Plane Strain Conditions." In ASME 2019 Pressure Vessels & Piping Conference. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/pvp2019-93763.

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Abstract The mechanical behavior and J-integral of macroscopic hydride platelet clusters in hydrided Zr-2.5Nb pressure tube materials are investigated by two-dimensional finite element analyses with cohesive zone model under plane strain conditions. The hydride platelets are assumed to be separated at the early stage of the loading and are treated as cracks. The cohesive zone model with a trapezoidal traction-separation law is adopted. The macroscopic mechanical behavior is quantified by the macroscopic stress-strain relations and the fracture parameter of the bulk radial hydride is specified by the J integral-stress relations. The hydride platelet spacing has major effects while the cohesive energy and cohesive strength have minor effects on the mechanical behavior and fracture properties of the bulk hydrides. The computational results suggest that the hydride platelet cluster can be viewed as a soft region with a reduced load carrying capacity at large stress under plane strain loading conditions. A hydride platelet cluster may be treated as a cracked bulk hydride but with a reduced crack tip driving force for fracture.
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Cardineau, Brian, Ryan Del Re, Hashim Al-Mashat, Miles Marnell, Michaela Vockenhuber, Yasin Ekinci, Chandra Sarma, Mark Neisser, Daniel A. Freedman, and Robert L. Brainard. "EUV resists based on tin-oxo clusters." In SPIE Advanced Lithography, edited by Thomas I. Wallow and Christoph K. Hohle. SPIE, 2014. http://dx.doi.org/10.1117/12.2046536.

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Mahboobi, S. H., A. Meghdari, N. Jalili, and F. Amiri. "Qualitative Study of Nanocluster Positioning Process: 2D Molecular Dynamics Simulations." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-66049.

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One of the key factors in the assembly of nanoclusters is the precise positioning of them by a manipulation system. Currently the size of clusters used as building blocks is shrinking down to a few nanometers. In such cases, the particle nature of matter plays an important role in the manipulator/cluster/substrate interactions. Having a deeper insight to the aforementioned nanoscale interactions is crucial for prediction and understanding of the behavior of nanoclusters during the positioning process. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing planar simulations can provide a fairly acceptable qualitative tool for our purpose while the computation time is greatly reduced in comparison to 3D simulations. The system consists of a tip, cluster and substrate. The focus of the present research is on ultra-fine metallic nanoclusters. To perform this research, Nose-Hoover dynamics and Sutton-Chen interatomic potential will be used to investigate the behavior of the above system which is made from different transition metals. The effects of material type, tip form and manipulation strategy on the success of the process have been investigated by planar molecular dynamics. Such qualitative simulation studies can evaluate the chance of success of a certain nanopositioning scenario regarding different working conditions before consuming large-scale computation time or high experimental expenses.
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Banik, Ivan, Jozefa Lukovičová, Gabriela Pavlendová, and Rudolf Podoba. "Some open problems in physics of disordered materials (and their possible solutions on the base of the barrier-cluster-heating model)." In TIM 2012 PHYSICS CONFERENCE. AIP, 2013. http://dx.doi.org/10.1063/1.4832805.

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Reports on the topic "Ti3 Clusters"

1

Lill, T., W. F. Calaway, Z. Ma, and M. J. Pellin. Sputtering of tin and gallium-tin clusters. Office of Scientific and Technical Information (OSTI), August 1994. http://dx.doi.org/10.2172/10180069.

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Sessa, Guido, and Gregory Martin. A functional genomics approach to dissect resistance of tomato to bacterial spot disease. United States Department of Agriculture, January 2004. http://dx.doi.org/10.32747/2004.7695876.bard.

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The research problem. Bacterial spot disease in tomato is of great economic importance worldwide and it is particularly severe in warm and moist areas affecting yield and quality of tomato fruits. Causal agent of spot disease is the Gram-negative bacterium Xanthomonas campestris pv. vesicatoria (Xcv), which can be a contaminant on tomato seeds, or survive in plant debris and in association with certain weeds. Despite the economic significance of spot disease, plant protection against Xcvby cultural practices and chemical control have so far proven unsuccessful. In addition, breeding for resistance to bacterial spot in tomato has been undermined by the genetic complexity of the available sources of resistance and by the multiple races of the pathogen. Genetic resistance to specific Xcvraces have been identified in tomato lines that develop a hypersensitive response and additional defense responses upon bacterial challenge. Central goals of this research were: 1. To identify plant genes involved in signaling and defense responses that result in the onset of resistance. 2. To characterize molecular properties and mode of action of bacterial proteins, which function as avirulence or virulence factors during the interaction between Xcvand resistant or susceptible tomato plants, respectively. Our main achievements during this research program are in three major areas: 1. Identification of differentially expressed genes during the resistance response of tomato to Xcvrace T3. A combination of suppression subtractive hybridization and microarray analysis identified a large set of tomato genes that are induced or repressed during the response of resistant plants to avirulent XcvT3 bacteria. These genes were grouped in clusters based on coordinate expression kinetics, and classified into over 20 functional classes. Among them we identified genes that are directly modulated by expression of the type III effector protein AvrXv3 and genes that are induced also during the tomato resistance response to Pseudomonas syringae pv. tomato. 2. Characterization of molecular and biochemical properties of the tomato LeMPK3MAP kinase. A detailed molecular and biochemical analysis was performed for LeMPK3 MAP kinase, which was among the genes induced by XcvT3 in resistant tomato plants. LeMPK3 was induced at the mRNA level by different pathogens, elicitors, and wounding, but not by defense-related plant hormones. Moreover, an induction of LeMPK3 kinase activity was observed in resistant tomato plants upon Xcvinfection. LeMPK3 was biochemically defined as a dual-specificity MAP kinase, and extensively characterized in vitro in terms of kinase activity, sites and mechanism of autophosphorylation, divalent cation preference, Kₘand Vₘₐₓ values for ATP. 3. Characteriztion of molecular properties of the Xcveffector protein AvrRxv. The avirulence gene avrRxvis involved in the genetic interaction that determines tomato resistance to Xcvrace T1. We found that AvrRxv functions inside the plant cell, localizes to the cytoplasm, and is sufficient to confer avirulence to virulent Xcvstrains. In addition, we showed that the AvrRxv cysteine protease catalytic core is essential for host recognition. Finally, insights into cellular processes activated by AvrRxv expression in resistant plants were obtained by microarray analysis of 8,600 tomato genes. Scientific and agricultural significance: The findings of these activities depict a comprehensive and detailed picture of cellular processes taking place during the onset of tomato resistance to Xcv. In this research, a large pool of genes, which may be involved in the control and execution of plant defense responses, was identified and the stage is set for the dissection of signaling pathways specifically triggered by Xcv.
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