Computer-aided design of chiral ligands. Part I. Database search methods to identify chiral ligand types for asymmetric reactions

The utility of database searching to identify chiral ligand motifs is outlined. The key elements of three known chiral ligands have been described as bond vectors. The CAVEAT program was then used to screen the Cambridge Structural Database (CSD), portions of the Chemical Abstracts Services three-dimensional database (CAS-3D), and the TRIAD tricyclic structure database for scaffolds containing these elements. Scaffolds corresponding to the known starting points were identified indicating that this method can be used to identify chiral ligand structural motifs. In addition, alternate structural motifs were found that suggested alternative possible ligands.     

Testing the robustness of the job demands-resources model.

[Correction Notice: An erratum for this article was reported in Vol 14(2) of International Journal of Stress Management (see record 2007-07240-008). Several corrections of errata in a paper by the authors published in the 2006 issue of the International Journal of Stress Management are presented: (1) The sentence beginning on page 385, line 16 should read "To avoid identification problems, the error variance of Organizational commitment and Emotional load were constrained using the formula (1 - α) × sigma2." (2) The sentence on page 385, line 18, should be deleted. (3) Degrees of freedom for M3 in Table 2 were incorrectly reported. The correct degrees of freedom were 54. The corrected table is provided.] According to the job demands-resources (JD-R) model, job demands and resources evoke two relatively independent processes: health impairment and employee motivation. The robustness of the JD-R model was tested in two different occupational samples, the first of 654 Spanish employees and the second of 477 Dutch employees. Structural equation modeling analyses provided partial evidence for the two processes. Multigroup analyses showed that the structural paths of the model were invariant across countries, although the strength of the relationships differed. We conclude that the basic structure of the JD-R model is maintained, even when applied in different national and occupational contexts, when using different ways of gathering data (computerized versus paper and pencil), and when using slightly different measures to assess the key variables of the model. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

An improved kinetic model for the peroxide initiated modification of polyethylene

We propose a generalized kinetic model for the peroxide initiated modification of polyethylene. It takes into account not only combination reactions but also transfer to polymer and scission. The model describes the length of the polymer chain and the concentration of vinyl groups simultaneously. Any number of vinyl groups per molecule is allowed. The resulting infinite system of mass balance equations is solved using a double moment technique. The model calculates number, weight and z-average molecular weights and the average concentration of vinyl groups as functions of time. The kinetic constants and the initiation efficiency were estimated through a nonlinear regression using experimental data. The relevance of each one of the reactions included in the mechanism was assessed. By means of the model we studied the influence of temperature and initial peroxide concentration on the modified polymer properties. It follows well the observed experimental trends and gives good estimates of both average molecular weights and average vinyl content, within experimental error.     

High‐Pressure High‐Temperature Transparent Fixed‐Bed Reactor for Operando Gas‐Liquid Reaction Follow‐up

A 3‐MPa, 350 °C fixed‐bed reactor was designed to follow‐up gas‐liquid‐solid reactions on a millimetric size heterogeneous catalyst with Raman spectroscopy. The transparent reactor is a quartz cylinder enclosed in a Joule effect heated stainless‐steel tube. A methodology to determine how to focus the microscope for liquid and solid phase characterization is presented. The setup was validated by performing diesel hydrodesulfurization on a CoMo/alumina extrudate catalyst with a conversion very close to expected values along with the acquisition of Raman spectra of the solid catalyst showing an evolution of the catalyst phase during sulfidation.     

On transitive orientations with restricted covering graphs

We consider the problem of finding a transitive orientation of a comparability graph, such that the edge set of its covering graph contains a given subset of edges. We propose a solution which employs the classical technique of modular tree decomposition. The method leads to a polynomial time algorithm to construct such an orientation or report that it does not exist.     

Exploiting transition locality in automatic verification of finite-state concurrent systems

In this paper we show that statistical properties of the transition graph of a system to be verified can be exploited to improve memory or time performances of verification algorithms.We show experimentally that protocols exhibit transition locality. That is, with respect to levels of a breadth-first state space exploration, state transitions tend to be between states belonging to close levels of the transition graph. We support our claim by measuring transition locality for the set of protocols included in the Mur verifier distribution .We present a cache-based verification algorithm that exploits transition locality to decrease memory usage and a disk-based verification algorithm that exploits transition locality to decrease disk read accesses, thus reducing the time overhead due to disk usage. Both algorithms have been implemented within the Mur verifier.Our experimental results show that our cache-based algorithm can typically save more than 40% of memory with an average time penalty of about 50% when using (Mur) bit compression and 100% when using bit compression and hash compaction, whereas our disk-based verification algorithm is typically more than ten times faster than a previously proposed disk-based verification algorithm and, even when using 10% of the memory needed to complete verification, it is only between 40 and 530% (300% on average) slower than (RAM) Mur with enough memory to complete the verification task at hand. Using just 300 MB of memory our disk-based Mur was able to complete verification of a protocol with about 10⁹ reachable states. This would require more than 5 GB of memory using standard Mur .     

The Impact of Technological Opportunities and Innovative Capabilities on Firms’ Output Innovation

In this study, we analyse the effect that external sources of knowledge and absorptive capacity exert on a firm's output innovation. In addition, we examine the moderating influence of absorptive capacity on the effect that technological opportunities have on output innovation. Empirical research was carried out on a sample of 91 Spanish firms from the ceramic tile industry. Absorptive capacity is operationalized by ‘systematic or continuous R&D’ and output innovation by ‘percentage of sales from new products’. Technological opportunities are divided into several industry and non‐industry related variables. Our results show the positive effect that both the industry's technological opportunities and a systematic approach to R&D exert on output innovation. Moreover, firms with a systematic approach to R&D usually achieve higher innovation output than firms which do not follow this approach. The innovation results of this second group decrease as a result of embedded technology acquisition.     

A particular approach for the Three-dimensional Packing Problem with additional constraints

This paper focuses on a restrained concretization of the general NP-hard Container Loading Problem that arises from a real world application. This particular problem can be informally described as: given different sets of bins and boxes, find the packing of the boxes into the smallest number of bins obeying some additional restrictions on the placement. The mathematical programming formulation that appears to better model this application is the Three-dimensional Bin-Packing Problem (3D-BPP) which is no more than an extension of the classic Bin-Packing Problem to the orthogonal packing of solid objects.We present an alternative non-linear formulation for the 3D-BPP version as well as new designed heuristic algorithms (CPBOX and BOXCP) for the approximation of the optimal solution using boxes and bins of heterogeneous dimensions. Moreover, we also present a heuristic specifically designed to work under very particular storage application restrictions. The numerical results indicate that all of these new heuristics have good performance standards especially when applied to replications of real input data.     

A clustering-based review on project portfolio optimization methods

Project portfolio management and optimization constitutes a critical activity for organizations in different industrial sectors and business. The scientific literature in this subject is extremely vast, which makes it difficult to understand the connections among the existing approaches and perspectives. This paper provides a clustering map of the existing work on the subject, thus identifying the main trends and approaches from different scientific communities. After analyzing each of the identified clusters, the paper provides insights and emerging trends that can be useful both for researchers and practitioners in the area.