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Displaying Results 1 - 25 of 4086 on page 1 of 164
Marked
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Open data, open source and open standards in chemistry: The Blue Obelisk five years on
(2011)
O'Boyle, Noel M.; Guha, Rajarshi; Willighagen, Egon L.; Adams, Samuel E.; Alvarsso...
Open data, open source and open standards in chemistry: The Blue Obelisk five years on
(2011)
O'Boyle, Noel M.; Guha, Rajarshi; Willighagen, Egon L.; Adams, Samuel E.; Alvarsson, Jonathan; Bradley, Jean-Claude; Filippov, Igor V.; Hanson, Robert M.; Hanwell, Marcus D.; Hutchison, Geoffrey R.; James, Craig A.; Jeliazkova, Nina; Lang, Andrew S. I. D.; Langner, Karol M.; Lonie, David C.; Lowe, Daniel M.; Pansanel, Jérôme; Pavlov, Dmitry; Spjuth, Ola; Steinbeck, Christoph
Abstract:
Background The Blue Obelisk movement was established in 2005 as a response to the lack of Open Data, Open Standards and Open Source (ODOSOS) in chemistry. It aims to make it easier to carry out chemistry research by promoting interoperability between chemistry software, encouraging cooperation between Open Source developers, and developing community resources and Open Standards. Results This contribution looks back on the work carried out by the Blue Obelisk in the past 5 years and surveys progress and remaining challenges in the areas of Open Data, Open Standards, and Open Source in chemistry. Conclusions We show that the Blue Obelisk has been very successful in bringing together researchers and developers with common interests in ODOSOS, leading to development of many useful resources freely available to the chemistry community.
http://hdl.handle.net/10468/467
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Computational analysis of the defect chemistry of ceria
(2013)
Keating, Patrick R. L.
Computational analysis of the defect chemistry of ceria
(2013)
Keating, Patrick R. L.
Abstract:
THESIS 10366
One of the most important issues facing humanity is the impending threat of climate change. In order to combat the rising levels of atmospheric pollutants, many new technologies are being developed to alleviate the strain on the ecosystem. Ceria (Ce02) is an important material for a variety of applications, from catalysts that remove harmful chemical from the atmosphere, to fuel cells, a highly efficient and environmentally friendly form of energy production. Due to its importance for these technologies, a detailed description of the chemistry Ce02 would prove highly beneficial for explaining current experimental observations and highlighting new avenues for future research. The main aim of this work is to utilise computational chemistry techniques to gain a detailed understanding on how defects influence and define the chemistry of Ce02, and to ascertain methods for improving the function of Ce02 based materials.
http://hdl.handle.net/2262/90256
Marked
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Development and investigation of novel transition metal mediated reactions in porphyrin chemistry
(2009)
Horn, Sabine
Development and investigation of novel transition metal mediated reactions in porphyrin chemistry
(2009)
Horn, Sabine
Abstract:
THESIS 9285
The aim of this work was to extend the number of existing pathways for the synthesis of porphyrins. The focus was directed towards the development and investigation of new transition metal catalysed reactions in porphyrin chemistry. These methods could then be used for the synthesis of distinct porphyrin systems for various applications. A new pathway was discovered and investigated for the synthesis of acroleinylporphyrins. These compounds serve as precursors for the synthesis of benzochlorins which are highly promising candidates for photodynamic therapy. The new synthetic method included the conversion of allylporphyrins into nickel(II) acroleinylporphyrins in good yields via a nickel(II) mediated reaction. It demonstrates the first example of a nickel catalysed reaction in porphyrin chemistry. This methodology could be applied to aryl- and alkyl-substituted porphyrins with different substitution patterns. However, it was found to be limited to the meso-position o...
http://hdl.handle.net/2262/78018
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Design and characterization of functional interfaces for fundamental studies of nitro-polycyclic aromatic hydrocarbon chemistry
(2014)
Murphy, Deirdre M.
Design and characterization of functional interfaces for fundamental studies of nitro-polycyclic aromatic hydrocarbon chemistry
(2014)
Murphy, Deirdre M.
Abstract:
THESIS 10208
Nitro-polycyclic hydrocarbons (nPAHs) are a class of highly mutagenic compounds whose reactions and fates in the atmosphere have a tremendous effect on atmospheric chemistry. In the troposphere, the photodegradation of nPAHs occurs as a heterogeneous reaction on carbonaceous particles. In this work we aimed to design and characterize functional nPAH/carbon interfaces for fundamental studies of nitro-polycyclic aromatic hydrocarbon chemistry.
http://hdl.handle.net/2262/79264
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The chemistry of the Uranyl Moiety
(2015)
Walshe, Aurora
The chemistry of the Uranyl Moiety
(2015)
Walshe, Aurora
Abstract:
THESIS 10519
Uranium has had a "Jekyll and Hyde" reputation for many years, stemming from its ability to both create clean and cheap energy and from its ability to create powerful and dangerous weapons. This Thesis examines the chemistry of uranium(Vl) in the form of uranyl, [UO2]2+. Chapter 1 will introduce the chemistry of the fblock, uranium, uranyl, the known activity of uranium in its +3 to +6 oxidation states and uranium in the nuclear industry. In nature uranium preferentially exists as uranyl and will most often form minerals that can affect the solubility and mobility of uranium in the environment.
http://hdl.handle.net/2262/80541
Marked
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The chemistry of beta-Sulfonylenamines
(2008)
Unwin, Isabel Mary
The chemistry of beta-Sulfonylenamines
(2008)
Unwin, Isabel Mary
Abstract:
THESIS 8622
Many reactions of alkenes and enamines with various different reagents have been studied in the past and numerous books dealing with the chemistry of these compounds have been published. This project aims to find out how the less studied ?-sulfonylenamines behave.
http://hdl.handle.net/2262/78642
Marked
Mark
Novel nanoscopic manganese-oxo clusters - supramolecular and coordination chemistry approaches towards molecular magnetic materials
(2015)
Chimamkpam, Theresa Obiageli
Novel nanoscopic manganese-oxo clusters - supramolecular and coordination chemistry approaches towards molecular magnetic materials
(2015)
Chimamkpam, Theresa Obiageli
Abstract:
THESIS 10605
This work focuses on coordination chemistry approaches for the preparation of novel nanoscopic Mn coordination clusters with unique molecular magnetic properties. The project involves the synthesis and structural characterisation of novel Mn-oxo clusters and novel Mn 1D and 2D polymers stabilised by either organo-phosphonate, -arsonate, dipicolinate, phosphonate-picolinate, phosphonate-dipicolinate or arsonate-dipicolinate ligands. The physicochemical properties of the novel synthesised compounds have also been investigated.
http://hdl.handle.net/2262/79522
Marked
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Aspects of supramolecular chemistry : molecular helicates and coordination polymers
(2003)
Conerney, Brian
Aspects of supramolecular chemistry : molecular helicates and coordination polymers
(2003)
Conerney, Brian
Abstract:
THESIS 7356
The research presented in this thesis lies within the general area of supramolecular and coordination chemistry. There are two facets to the work presented herein. Firstly, the syntheses and characterisation of novel helicate complexes are described. Secondly, the preparation and structural characterisation of novel coordination polymers is reported.
http://hdl.handle.net/2262/86814
Marked
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New methodologies for catalysis and combinatorial chemistry
(2013)
Frauenlob, Robin
New methodologies for catalysis and combinatorial chemistry
(2013)
Frauenlob, Robin
Abstract:
THESIS 9846
The enantioselective synthesis of chiral molecules, such as those required by the pharmaceutical industry, is one of the most important tasks in chemistry. Asymmetric catalysis is an attractive way to synthesise enantiopure compounds. Thus, the synthesis of chiral ligands has shown a great interest. Catalytic methods for the generation of enantiomerically pure compounds traditionally can be a difficult and time consuming process. The selectivity of a reaction depends not only on the catalyst but also on the substrate, which makes the quest of finding a catalyst for a specific substrate harder.
http://hdl.handle.net/2262/90159
Marked
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Oligo switches: photoresponsive oligonucleotide conjugates by solid-supported click chemistry
(2013)
Freeman, Colin; Vyle, Joseph S.; Heaney, Frances
Oligo switches: photoresponsive oligonucleotide conjugates by solid-supported click chemistry
(2013)
Freeman, Colin; Vyle, Joseph S.; Heaney, Frances
Abstract:
Photoresponsive oligonucleotides (ONs) incorporating isoxazole-linked azobenzene (AB) moieties were prepared by resin-supported nitrile oxide-alkyne cycloaddition (NOAC) chemistry. The thermal and photochromic properties of the modified ONs were significantly influenced by the extent of π-conjugation between the isoxazole and the AB modules
http://mural.maynoothuniversity.ie/4743/
Marked
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Syntheses, Structure, Properties, and Chemistry of 1,1-Di(pyrrolyl)ethenes
(1994)
SENGE, MATHIAS
Syntheses, Structure, Properties, and Chemistry of 1,1-Di(pyrrolyl)ethenes
(1994)
SENGE, MATHIAS
Abstract:
Reaction of a 2-unsubstituted pyrrole with acetic anhydride and stannic chloride unexpectedly promotes self-condensation to give symmetrical di( pyrroly1)ethene as a side-product in &lo% yield, but overall yields of these 1,l-di(pyrro1yl)ethenes can be improved to 66% using a rational alternate route; structure and chemistry of 1 ,I-di(pyrroly1)ethenes 2 are discussed
http://hdl.handle.net/2262/40141
Marked
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Organic chemistry through visualisation
(2016)
Rice, Laura
Organic chemistry through visualisation
(2016)
Rice, Laura
Abstract:
This research aimed to develop and evaluate a visualization approach for teaching Organic Chemistry at Senior Cycle in Ireland. The Organic Chemistry through Visualisation (OCV) programme was designed to promote students’ (i) understanding of the inter-relation between different representations of organic molecules and (ii) their ability to predict the physical properties and reactivity of organic molecules. The use of physical models to promote accurate mental models of organic structures and development of student argumentation are core elements of the approach. Organic chemistry forms the basis of pharmaceutical chemistry, green chemistry, biochemistry and nanotechnology. However, in second-level teaching, this area of chemistry is often reduced to simply the rote learning of functional groups and their reactivity without development of understanding of the nature of this reactivity. Many organic molecules that students use in their everyday life are considered too complex in str...
http://doras.dcu.ie/21361/
Marked
Mark
Organolithium bases in flow chemistry: a review
(2020)
Power, Mark; Alcock, Emma; McGlacken, Gerard P.
Organolithium bases in flow chemistry: a review
(2020)
Power, Mark; Alcock, Emma; McGlacken, Gerard P.
Abstract:
Flow chemistry is a continually emerging and ever-growing area of synthetic organic chemistry. It provides an orthogonal approach to traditional batch chemistry, oftentimes allowing for more efficient routes to desired target molecules. It is generally accepted that flow chemistry offers a valuable change to the process landscape. From a process perspective, there are many advantages associated with flow chemistry over traditional batch chemistry, the most prominent of which is an increased safety profile with the use of highly reactive chemical species, such as organolithiums. These reagents are highly valuable species for the efficient synthesis of pharmaceutical intermediates. Disadvantageously, use of these reagents on commercial scale is severely hindered by the highly energetic nature of the reaction intermediates and their concomitant safety risk. Flow chemistry provides a viable platform for use of these reagents, offering a high degree of control over reaction parameters. I...
http://hdl.handle.net/10468/9956
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Some electroanalytical investigations into the cure chemistry of industrial sealants
(1996)
Raftery, Declan Patrick
Some electroanalytical investigations into the cure chemistry of industrial sealants
(1996)
Raftery, Declan Patrick
Abstract:
This thesis represents a study of the cure chemistry of three contrasting adhesive technologies, applying a range of analytical approaches to gain further insight into the complex chemistry of adhesives. An introduction is given in chapter one into the general chemistry of adhesives and their analysis, with particular emphasis on anaerobic adhesives and the crucial role played by transition metals in the cure chemistry. In order to elucidate the role played by tertiary amines and saccahrin in anaerobic adhesives, polarography was used to monitor the concentrations of various transition metal species in the presence of selected cure components. In addition, cyclic voltammetry was used to measure the oxidation potentials of anaerobic adhesive accelerators at a range of pH values. A polarographic study of the reactions of elemental copper and iron in the presence of 1,2,3,4-tetrahydroquinoline based cure systems was carried out in chapter three. The ability of iron and copper ions to...
http://doras.dcu.ie/19291/
Marked
Mark
Studying chemical vapor deposition processes with theoretical chemistry
(2014)
Pedersen, Henrik; Elliott, Simon D.
Studying chemical vapor deposition processes with theoretical chemistry
(2014)
Pedersen, Henrik; Elliott, Simon D.
Abstract:
In a chemical vapor deposition (CVD) process, a thin film of some material is deposited onto a surface via the chemical reactions of gaseous molecules that contain the atoms needed for the film material. These chemical reactions take place on the surface and in many cases also in the gas phase. To fully understand the chemistry in the process and thereby also have the best starting point for optimizing the process, theoretical chemical modeling is an invaluable tool for providing atomic-scale detail on surface and gas phase chemistry. This overview briefly introduces to the non-expert the main concepts, history and application of CVD, including the pulsed CVD variant known as atomic layer deposition, and put into perspective the use of theoretical chemistry in modeling these processes.
http://hdl.handle.net/10468/2423
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Mathematical transfer by chemistry undergraduate students
(2011)
Hoban, Richard
Mathematical transfer by chemistry undergraduate students
(2011)
Hoban, Richard
Abstract:
This thesis reports on a study of the transfer of mathematical knowledge by undergraduate chemistry students. Transfer in this research refers to the students’ ability to use mathematical concepts, previously experienced within a mathematics course, within chemistry contexts. A pilot study was undertaken with a sample of second-year undergraduate chemistry students in order to determine their ability to transfer mathematical knowledge from a mathematics context to a chemistry context. The results showed that, while certain students could transfer (i.e., answer mathematical items correctly in a mathematics context and then in a chemistry context), many students were unable to transfer due to insufficient mathematical knowledge. These results motivated the main study, in which students’ ability to transfer mathematical concepts was investigated and analysed in two respects. These were the degree to which transfer was present, and the degree to which a particular characteristic, n...
http://doras.dcu.ie/16648/
Marked
Mark
Functionalisation of Platinum Based Drugs Through Click Chemistry Strategies
(2018)
Kitteringham, Eolann
Functionalisation of Platinum Based Drugs Through Click Chemistry Strategies
(2018)
Kitteringham, Eolann
Abstract:
<p>Click Chemistry represents an exciting and important branch of synthetic chemistry with vast potential. Due to its versatility it is frequently used to modify and functionalise drugs, sensors and macromolecules for example, facilitating important advancements in many scientific fields. Furthermore, given its ability to generate unique compounds with relative simplicity, it is now at the forefront of modern chemical synthesis. This thesis explores how click chemistry conjugation strategies can be developed to functionalise Pt based drugs.</p> <p>Cancer is one of the leading health issues worldwide, with 1 in 6 deaths being cancer related. Pt based drugs are used in 50% of all chemotherapy regimens. Despite the many successes of Pt drugs, the negative side effects associated with treatment often limit their effectiveness. In addition, many cancers become resistant to Pt based therapy over time. This thesis explores how click chemistry can play a role in enhancing ...
https://epubs.rcsi.ie/phdtheses/260
Marked
Mark
Novel macrocyclic and acyclic ligands for metal ion coordination - design, synthesis and physical evaluation
(2003)
Nolan, Claire
Novel macrocyclic and acyclic ligands for metal ion coordination - design, synthesis and physical evaluation
(2003)
Nolan, Claire
Abstract:
THESIS 7412
Supramolecular chemistry is a relatively young discipline dating back to the late 1960s and early 1970s and, as such, is a highly diverse and dynamic field incorporating organic, inorganic and physical chemistry. Much of the inspiration and origins of supramolecular chemistry comes from the chemistry found in living biological systems. The overlap of disciplines helps us understand and mimic the biological processes in nature using synthetic means with the emphasis on the recognition and targeting of physiologically important species. Chapter one will detail the history and development of supramolecular chemistry with the main focus being on lanthanide luminescence.
http://hdl.handle.net/2262/88993
Marked
Mark
The development, implementation and evaluation of alternative approaches to teaching and learning in the chemistry laboratory
(2005)
Kelly, Orla
The development, implementation and evaluation of alternative approaches to teaching and learning in the chemistry laboratory
(2005)
Kelly, Orla
Abstract:
The focus of the thesis is on the evaluation of the effect of the implementation of a three-hour per week problem-based learning (PBL) module for 1SI year undergraduate students. The research questions are outlined below: • What approaches to learning are undergraduate students adopting at the initial stage of tertiary education? • Are student approaches to learning related to age/gender/ time in university/achievement in examinations? • Can a PBL module in chemistry be developed that can provide an effective teaching and learning environment, which develops students’ understanding in chemistry and engages the students with the context and processes o f chemistry? • Will the introduction of such a PBL module in chemistry have an effect on students’ approaches to learning? The main evaluation tool for determining student approaches to learning was the learning style inventory - Approaches and Study Skills Inventory for Students. Other evaluation tools employed were student surveys, i...
http://doras.dcu.ie/17958/
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Online Support and Online Assessment for Teaching and Learning Chemistry
(2009)
McDonnell, Claire M; Brouwer, Natasa
Online Support and Online Assessment for Teaching and Learning Chemistry
(2009)
McDonnell, Claire M; Brouwer, Natasa
Abstract:
In this chapter, examples of innovative approaches that use educational technology to support active learning in chemistry lectures, tutorials and laboratory sessions are considered. The scope of the chapter is limited to blended learning. The strengths and weaknesses of e-learning are examined and the options available for online assessment using electronic tests and e-portfolios are discussed. In addition to the literature references provided in the chapter, several examples of good practice involving the implementation of information and communication technology for chemistry teaching in higher education are incorporated. A list of online resources for lecturers is also included.
https://arrow.dit.ie/scschcpsbk/2
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Uncertainty and error in complex plasma chemistry models
(2015)
Turner, Miles M.
Uncertainty and error in complex plasma chemistry models
(2015)
Turner, Miles M.
Abstract:
Chemistry models that include dozens of species and hundreds to thousands of reactions are common in low-temperature plasma physics. The rate constants used in such models are uncertain, because they are obtained from some combination of experiments and approximate theories. Since the predictions of these models are a function of the rate constants, these predictions must also be uncertain. However, systematic investigations of the influence of uncertain rate constants on model predictions are rare to non-existent. In this work we examine a particular chemistry model, for helium-oxygen plasmas. This chemistry is of topical interest because of its relevance to biomedical applications of atmospheric pressure plasmas. We trace the primary sources for every rate constant in the model, and hence associate an error bar (or equivalently, an uncertainty) with each. We then use a Monte Carlo procedure to quantify the uncertainty in predicted plasma species densities caused by the uncert...
http://doras.dcu.ie/20652/
Marked
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Uncertainty and sensitivity analysis in complex plasma chemistry models
(2016)
Turner, Miles M.
Uncertainty and sensitivity analysis in complex plasma chemistry models
(2016)
Turner, Miles M.
Abstract:
The purpose of a plasma chemistry model is prediction of chemical species densities, including understanding the mechanisms by which such species are formed. These aims are compromised by an uncertain knowledge of the rate constants included in the model, which directly causes uncertainty in the model predictions. We recently showed that this predictive uncertainty can be large—a factor of ten or more in some cases. There is probably no context in which a plasma chemistry model might be used where the existence of uncertainty on this scale could not be a matter of concern. A question that at once follows is: which rate constants cause such uncertainty? In the present paper we show how this question can be answered by applying a systematic screening procedure—the so-called Morris method—to identify sensitive rate constants. We investigate the topical example of the helium–oxygen chemistry. Beginning with a model with almost four hundred reactions, and focussing on conditions relevant...
http://doras.dcu.ie/20935/
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Using structure-based organic chemistry online tutorials with automated correction for student practice and review
(2014)
O'Sullivan, Timothy P.; Hargaden, Gráinne C.
Using structure-based organic chemistry online tutorials with automated correction for student practice and review
(2014)
O'Sullivan, Timothy P.; Hargaden, Gráinne C.
Abstract:
This article describes the development and implementation of an open-access organic chemistry question bank for online tutorials and assessments at University College Cork and Dublin Institute of Technology. SOCOT (structure-based organic chemistry online tutorials) may be used to supplement traditional small-group tutorials, thereby allowing students to develop essential problem-solving skills in organic chemistry. This online approach may be used for both formative and summative assessment. Students complete one problem set weekly or fortnightly, which consists of a number of questions of varying difficulty. A wide range of question types is possible; for example, prediction of reaction products, identification of reaction intermediates or reagents, and retrosynthetic analyses. Questions involving stereochemistry may be also be incorporated. The implementation is described, along with several sample questions and advice for creating questions. This approach is suitable for all lev...
http://hdl.handle.net/10468/2416
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Wet-chemistry synthesis and characterization of layered nanomaterials with tailored morphology
(2017)
Metel, Sonia
Wet-chemistry synthesis and characterization of layered nanomaterials with tailored morphology
(2017)
Metel, Sonia
Abstract:
This PhD Thesis addresses a comprehensive study on the application of wet-chemistry methods to the preparation of layered nanostructured materials; namely 2-dimensional Mg-Al and Ni-Fe layered double hydroxides and 1-dimensional layered amine-templated gallium chalcogenides. The size and the shape of the obtained materials were tailored by suitably choosing the reaction conditions and were subsequently tested in selected applications. The wet-chemistry techniques used in this Thesis relied on the versatility of commonly used approaches, such as hydrothermal and colloidal processes, with simple modifications of the reaction and post-treatment conditions, which led to the formation of nanoparticles with defined morphology and composition. Mg-Al layered double hydroxides were produced in the form of platelets with two different size ranges: 20-250 nm and 2-3 μm. The flakes with diameter below 50 nm were tested as https://tcdlocalportal.tcd.ie/pls/webapps/cerif.cerif_launcher....
http://hdl.handle.net/2262/80589
Marked
Mark
CSI in a Lab: A Problem Solving Approach to Undergraduate Chemistry Practicals
(2010)
Fenelon, Orla; Breslin, Carmel B.
CSI in a Lab: A Problem Solving Approach to Undergraduate Chemistry Practicals
(2010)
Fenelon, Orla; Breslin, Carmel B.
Abstract:
With an ever demanding job market and industry complaints of grade inflation in the university sector, our graduates need more than just good grades to obtain successful employment. They need to be able to demonstrate a wide variety of skills such as problem solving, team work and the ability to work on their own initiative. This paper discusses a new type of chemistry practical that tries to incorporate all of these skills into an engaging undergraduate laboratory entitled “Mystery Death on a River”. Chemistry undergraduate labs at present often follow the cookbook recipe approach where students follow a distinct recipe with help from a demonstrator. While these types of laboratories provide the students with valuable skills, they inhibit the student’s ability to understand or provide insight into what they are actually doing throughout the practical (Beussman 2007). This paper discusses the advantages of a ‘Mystery Death’ laboratory where the students work in groups to solve the m...
http://mural.maynoothuniversity.ie/3887/
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