Search results for "design."

Check in–check out intervention for supporting pupils’ behaviour: effectiveness and feasibility in Finnish schools

2018

Check In–Check Out (CICO) is a support programme for students with externalising problem behaviours. This study implemented in Finland is one of the first reports on the application of CICO in the European context. An experimental, multiple-baseline, single-case design is used to examine the effects of the CICO intervention on the problem behaviour and appropriate behaviour of three general education primary school pupils. The similarity of the observation data and the information provided in daily report card (DRC) are investigated to gauge the validity of the DRC assessments. The fidelity and social validity of the intervention are also analysed. CICO reduced problem behaviour in all pupi…

Getting discriminant functions of antibacterial activity from physicochemical and topological parameters.

2001

Linear discriminant analysis has been demonstrated to be a very useful tool in the selection and design of new drugs. Up to now we have used it through the search of a topological pattern of activity. In this work our goal is to calculate a complete set of physicochemical parameters using semiempirical (quantum chemical) calculations as well as topological indices (TIs) and try to find out any discriminant function for antibacterial activity through the combined use of both types of descriptors. The physicochemical parameters, such as heat of formation, HOMO, LUMO, dipole moment, polarizability, hyperpolarizability, PM3 generated IR vibrational frequencies, etc., were calculated using PM3 H…

Decision support towards agile eco-design of microreaction processes by accompanying (simplified) life cycle assessment

2011

Continuously running syntheses in microstructured reactors offers novel ways to intensify conventional chemical processes. An outstanding advantage of microreaction technology is the high surface-to-volume-ratio which enables intensive mixing phenomena as well as high mass and heat transfer rates. Thus, microstructured reactors may be a suitable means to improve multiphase reactions by increasing the interfacial area and the intensification of internal mixing. This improvement in reaction performances may lead to reduced environmental burdens of the process under consideration. The method of simplified life cycle assessment (SLCA) is a suitable tool to evaluate the environmental burdens cau…

On interactive multiobjective optimization with NIMBUS® in chemical process design

2005

We study multiobjective optimization problems arising from chemical process simulation. The interactive multiobjective optimization method NIMBUS®, developed at the University of Jyvaskyla, is combined with the BALAS® process simulator, developed at the VTT Technical Research Center of Finland, in order to provide a new interactive tool for designing chemical processes. Continuous interaction between the method and the designer provides a new efficient approach to explore Pareto optimal solutions and helps the designer to learn about the behaviour of the process. As an example of how the new tool can be used, we report the results of applying it in a heat recovery system design problem rela…

Computational strategies for the design of new enzymatic functions

2015

In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels–Alder and Retro-Aldolase, are used to illustrate different success achieved during the last years. Finally, a section is devoted to the particular case of designed metalloenzymes. As a general conclusion, the interplay between new and more sophisticated engineering protocols and computational methods, based on molecular dynamics simulations with Quantum Mechanics/Molecular Mechanics potentials and fully flexible models, seems to constitute the bed rock for present and future successful desig…

Solution Processed Micro- and Nano-Bioarrays for Multiplexed Biosensing

2012

This Feature article reports on solution dispensing methodologies which enable the realization of multiplexed arrays at the micro- and nanoscale for relevant biosensing applications such as drug screening or cellular chips.

Rational design of covalently bridged [FeIII2MIIO] clusters

2010

We are reporting the first supramolecular dimeric units of basic carboxylates. The neutral [FeIII 2MIIO] motif for different 3d M metals is covalently bound through 2,2′-bipyrimidine. We have structurally characterized the hexanuclear clusters and the related trinuclear building blocks. Their magnetic properties have been fully analyzed and DFT calculations have been performed as a supplementary tool. All results evidence a weak antiferromagnetic interaction through the bpym bridge between isolated spin ground states (in some examples) arising from intra-Fe 2MO core exchange couplings. Fil: Alborés, Pablo. Johannes Gutenberg Universitat Mainz; Alemania. Consejo Nacional de Investigaciones C…

ChemInform Abstract: Modular Metal Chalcogenide Chemistry: Secondary Building Blocks as a Basis of the Silicate-Type Framework Structure of CsLiU(PS4…

2012

The new title compound is synthesized from a mixture of U, P2S5, Li2S, Cs2S, and S in the molar ratio 2:2:1:1:4 (sealed silica tube, 700 °C, 3 d).

Editorial: Advanced Functional Materials Derived From One-Dimensional Clay Minerals

2021

Detection and characterization of emerging psychoactive substances by ion mobility spectrometry

2014

Rapid detection and identification of novel psychoactive substances (NPS) continues to present significant analytical challenges to forensic and analytical chemists. Ion mobility spectrometry (IMS) has been traditionally considered as the analytical technique of choice to detect illicit drugs in security points in airports, borderlines and customs. Databases of the reduced mobility (K0 ) values of illicit drugs are available in the scientific literature and they should be completed with data of emerging designer drugs. In this paper, we have evaluated the effect of different measurement conditions and determined the K0 values of an important number of NPS including different families; such …