A Simple Algorithm for Unique Representation of Chemical Structures - Cyclic/ Acyclic Functionalized Achiral Hydrocarbons

An algorithm, based on ‘vertex priority values’ has been proposed to uniquely sequence and represent connectivity matrix of chemical structures of cyclic/ acyclic functionalized achiral hydrocarbons and their derivatives. In this method ‘vertex priority values’ have been assigned in terms of atomic weights, subgraph lengths, loops, and heteroatom contents. Subsequently the terminal vertices have been considered upon completing the sequencing of the core vertices. This approach provides a multilayered connectivity graph, which can be put to use in comparing two or more structures or parts thereof for any given purpose. Furthermore the basic vertex connection tables generated here are useful in the computation of characteristic matrices/ topological indices, automorphism groups, and in storing, sorting and retrieving of chemical structures from databases.

Endovascular treatment of posterior circulation cerebral aneurysms by using Guglielmi detachable coils: a 10-year single-center experience with special regard to technical development

The purpose of this study was to analyze the immediate and long-term angiographic and clinical results of endovascular treatment of posterior circulation aneurysms with special regard to technical development.

Functionalized Adamantane Tectons Used in the Design of Mixed-Ligand Copper(II) 1,2,4-Triazolyl/Carboxylate Metal–Organic Frameworks

Bistriazoles, 1,3-bis(1,2,4-triazol-4-yl)propane (tr2pr) and 1,3-bis(1,2,4-triazol-4-yl)adamantane (tr2ad), were examined in combination with the rigid tetratopic 1,3,5,7-adamantanetetracarboxylic acid (H4-adtc) platform for the construction of neutral heteroleptic copper(II) metal−organic frameworks. Two coordination polymers, [{Cu4(OH)2(H2O)2}{Cu4(OH)2}(tr2pr)2(H-adtc)4]·2H2O (1) and [Cu4(OH)2(tr2ad)2(H-adtc)2(H2O)2]·3H2O (2), were synthesized and structurally characterized. In complexes 1 and 2, the N1,N2-1,2,4-triazolyl (tr) and μ3-OH− groups serve as complementary bridges between adjacent metal centers supporting the tetranuclear dihydroxo clusters. The structure of 1 represents a unique association of two different kinds of centrosymmetrical {Cu4(OH)2} units in a tight 3D framework, while in compound 2, another configuration type of acentric tetranuclear metal clusters is organized in a layered 3,6-hexagonal motif. In both cases, the {Cu4(OH)2} secondary building block and trideprotonated carboxylate H-adtc3− can be viewed as covalently bound six- and three-connected nodes that define the net topology. The tr ligands, showing μ3- or μ4-binding patterns, introduce additional integrating links between the neighboring {Cu4(OH)2} fragments. A variable-temperature magnetic susceptibility study of 2 demonstrates strong antiferromagnetic intracluster coupling (J1 = −109 cm−1 and J2 = −21 cm−1), which combines for the bulk phase with a weak antiferromagnetic intercluster interaction (zj = −2.5 cm−1).

Single-Molecule Conductance of Functionalized Oligoynes: Length Dependence and Junction Evolution

We report a combined experimental and theoretical investigation of the length dependence and anchor group dependence of the electrical conductance of a series of oligoyne molecular wires in single-molecule junctions with gold contacts. Experimentally, we focus on the synthesis and properties of diaryloligoynes with n = 1, 2, and 4 triple bonds and the anchor dihydrobenzo[b]thiophene (BT). For comparison, we also explored the aurophilic anchor group cyano (CN), amino (NH2), thiol (SH), and 4-pyridyl (PY). Scanning tunneling microscopy break junction (STM-BJ) and mechanically controllable break junction (MCBJ) techniques are employed to investigate single-molecule conductance characteristics. The BT moiety is superior as compared to traditional anchoring groups investigated so far. BT-terminated oligoynes display a 100% probability of junction formation and possess conductance values which are the highest of the oligoynes studied and, moreover, are higher than other conjugated molecular wires of similar length. Density functional theory (DFT)-based calculations are reported for oligoynes with n = 1−4 triple bonds. Complete conductance traces and conductance distributions are computed for each family of molecules. The sliding of the anchor groups leads to oscillations in both the electrical conductance and the binding energies of the studied molecular wires. In agreement with experimental results, BT-terminated oligoynes are predicted to have a high electrical conductance. The experimental attenuation constants βH range between 1.7 nm−1 (CN) and 3.2 nm−1 (SH) and show the following trend: βH(CN) < βH(NH2) < βH(BT) < βH(PY) ≈ βH(SH). DFT-based calculations yield lower values, which range between 0.4 nm−1 (CN) and 2.2 nm−1 (PY).

Formation of supramolecular polymers by chrysene oligomers

Supramolecular assembly of π-conjugated systems is of large interested due to the possibility to use them in electronic devices.[1] Chrysene is a polyaromatic hydrocarbon which has been studied e.g for organic light-emitting diodes (OLEDs).[2] In continuation of our previous work involving the supramolecular polymerisation of pyrene oligomers [3] an oligomer consisting of three chrysenes linked by phophodiesters was synthesised (Chry3). UV-Vis measurements show that aggregates of Chry3 are formed in aqueous medium. This is illustrated by general hypochromicity, a change in vibronic band intensities and, in particular, the appearance of a red-shifted absorption band in the S0 → S2 transition. The data suggest the formation of J-aggregates. The formation of supramolecular polymers is further studied by temperature-dependent absorption- and fluorescence measurements, and by atomic force microscopy (AFM).

Influence of polymers on microstructure and adhesive strength of cementitious tile adhesive mortars

The impact of polymer modification on the physical properties of cementitious mortars is investigated using a multimethod approach. Special emphasis is put on the identification and quantification of different polymer components within the cementitious matrix. With respect to thin-bed applications, particularly tile adhesives, the spatial distributions of latex, cellulose ether (CE), polyvinyl alcohol (PVA), and cement hydration products can be quantified. It is shown that capillary forces and evaporation induce water fluxes in the interconnected part of the pore system, which transport CE, PVA, and cement ions to the mortar interfaces. In contrast, the distribution of latex remains homogeneous. In combination with results from qualitative experiments, the quantitative findings allow reconstruction of the evolution from fresh to hardened mortar, including polymer film formation, cement hydration, and water migration. The resulting microstructure and the failure modes can be correlated with the final adhesive strength of the tile adhesive. The results demonstrate that skinning prior to tile inlaying can strongly reduce wetting properties of the fresh mortar and lower final adhesive strength.

Effectiveness of Texas Children's Hospital's Saturday Wellness Program for Children with special health care needs

Children with Special Health Care Needs comprise approximately 13% of children within the state of Texas. In addition to their primary diagnosis, it is estimated that approximately 18% of these children with special health care needs are overweight. Many times parents of children with special health care needs are extremely busy dealing with the daily responsibilities required to care for a child with a chronic illness, and thus, lose connections with their local communities and available resources for health needs such as obesity. Texas Children’s Hospital’s Wellness Program for Children with Special Health Care Needs is a family-centered wellness program to prevent obesity in this population; however, no formal evaluation of the program has been conducted. The purpose of this study was to assess the effectiveness of the Texas Children’s Saturday Wellness Program on weight status, nutrition knowledge, and the frequency of physical activity of children who participated in the program. A secondary data analysis was conducted with 50 children with special health care needs and their families who participated in the program during 2007 and 2008. A pre post-test study design was used with data collected immediately before and after participation in the 4 week program. Data measures included demographics (age, race, etc.), anthropometrics (height and weight), a quality of life survey focusing on nutrition and physical activity behaviors, and a knowledge survey on physical activity and nutrition. Of 50 participants, 33 (66%) completed the program. Children participating in the program showed a significant decrease in BMI (mean=29.83 to mean=29.22, BMI z score p<0.01), as well as frequency of physical activity (p<0.05) and knowledge (p<0.01). Texas Children’s Hospital’s wellness program for children with special health care needs provided a promising structure for a wellness program within a multi-ethnic special needs population; however, long term effect research is needed with a larger sample size and more comprehensive outcomes and process measures. Nonetheless, this program indicates the effectiveness and feasibility of a family-based approach to weight loss in children with special needs.^

A General Purpose Configurable Navigation Controller for Micro Aerial Multirotor Vehicles

In this paper, we consider the problem of autonomous navigation of multirotor platforms in GPS-denied environments. The focus of this work is on safe navigation based on unperfect odometry measurements, such as on-board optical flow measurements. The multirotor platform is modeled as a flying object with specific kinematic constraints that must be taken into account in order to obtain successful results. A navigation controller is proposed featuring a set of configurable parameters that allow, for instance, to have a configuration setup for fast trajectory following, and another to soften the control laws and make the vehicle navigation more precise and slow whenever necessary. The proposed controller has been successfully implemented in two different multirotor platforms with similar sensoring capabilities showing the openness and tolerance of the approach. This research is focused around the Computer Vision Group's objective of applying multirotor vehicles to civilian service applications. The presented work was implemented to compete in the International Micro Air Vehicle Conference and Flight Competition IMAV 2012, gaining two awards: the Special Award on "Best Automatic Performance - IMAV 2012" and the second overall prize in the participating category "Indoor Flight Dynamics - Rotary Wing MAV". Most of the code related to the present work is available as two open-source projects hosted in GitHub.

(Bio)funcionalização de superfícies nanoestruturadas para eletrocatálise e desenvolvimento de biossensores eletroquímicos e óticos

Tese de doutoramento, Química (Química Física), Universidade de Lisboa, Faculdade de Ciências, 2016

EEAS 2.0: Recommendations for the amendment of Council Decision 2010/427/EU on the European External Action Service. CEPS Special Report No. 78, 13 November 2013

This Special Report offers recommendations for the amendment of the Council Decision 2010/427/EU establishing the organisation and functioning of the European External Action Service. Its purpose is to contribute, in practical legal terms, to the ongoing review of the Decision in 2013, as well as to the possible discussion on its revision that may take place in 2014. In particular, it sheds light on possible adjustments in the application of the Decision ‘à droit constant’, but also suggests potential alteration of its formulation.

Transatlantic MRAs: Lessons for TTIP? CEPS Special Report No. 101/March 2015

It is striking that there is little or no mention in the TTIP debate so far of the US-EU Mutual Recognition Agreement (MRA) concluded in 1998. At the time, expectations of the gains from the MRA were high. One should expect the MRA to be instructive for TTIP and entail some lessons to be learned for today’s attempt to lower technical barriers to trade (TBTs) across the North Atlantic. We offer an analysis of the 1998 MRA, the difficulties in the prior negotiations and those during the implementation phase, the subsequent and present status of sectoral approaches. The MRA experience revealed clearly how difficult it is to accomplish the acceptance of all relevant aspects of conformity assessment of the trading partner for the mere purpose of testing and certifying export goods on the requirements of the importing economy. The MRA has succeeded only in a few sectors. However, the ambition in TTIP with respect to TBTs is said to go so much further. It is therefore important for all those involved or interested in TTIP to learn the lessons of this early exercise in lowering TBT costs. This paper reaches two main conclusions: i) the US-EU MRA was only partially successful and only for some one-fifth of the export flows at the time: a disappointing outcome and a far cry from the expectations of business and political leaders; and ii) the EU’s attempt to ‘balance’ the negotiations in 1995 by bringing in three relatively competitive sectors did not work out – it was precisely there that problems accumulated. It is critical that domestic regulators must be satisfied during and after the negotiations that their pursuit of health, safety, environment and consumer protection objectives will not be watered down in any way. Lessons drawn include, among others: MRAs are not about regulatory change (by definition), but if initial regulatory cleavages between trading partners are too wide, conditions become so restrictive that parties may regard them as a denial of the very purpose of the MRA. There are incentives to opt for alternatives in the market for the formalised designation of conformity assessment bodies in the MRA and these are often cheaper and faster, while equally qualified. Even in heavily regulated sectors such as medicines and medical devices, the narrow MRA has been superseded by near-global forms of effective cost-reducing cooperative (i.e. not treaty-based) regulatory alignment, a confirmation of the OECD approach that governments should think in terms of an entire spectrum of forms of regulatory cooperation.

Towards an Effective EU Framework for Road Transport and GHG Emissions. CEPS Special Report No. 141 / July 2016

The adoption of the Paris Agreement at the end of 2015 and the EU’s intended nationally determined contribution (INDC) have confirmed the EU’s commitment to achieve decarbonisation by 2050. Transport accounts for about a quarter of EU greenhouse gas (GHG) emissions, representing the second-largest source of GHG emissions in Europe after the energy sector. The transport sector will play a significant role in the EU’s efforts to decarbonise its economy in line with its international commitments. The purpose of this report is to examine different EU policy options to address transport emissions, with a special emphasis on passenger cars. It ‘thinks through’ the options that are currently assessed in the EU and considers how they could be put together in a comprehensive framework. The report concludes with a number of measures to lead EU transport decarbonisation policy. A distinction is made between i) no-regret options and ii) measures for consideration.

Demographic special reports: based on data from 1990 Nationwide Personal Transportation Survey (NPTS).

Federal Highway Administration, Washington, D.C.

Travel mode special reports: based on data from 1990 Nationwide Personal Transportation Survey (NPTS).

Federal Highway Administration, Washington, D.C.

Special reports on trip and vehicle attributes: based on data from 1990 Nationwide Personal Transportation Survey (NPTS).

Federal Highway Administration, Washington, D.C.