Spin-crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge, as one has to describe the spin ground state of a transition metal as the ligand field changes. The problem is dominated by the interplay between strong el...

The performances of the B3LYP density functional in the computation of harmonic and anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta quality for a set of semirigid molecules containing from 4 to 12 atoms. The quality of the results is assessed by comparison with the most reliable computations available in the literature. The study reveals that the relati...

NIMEs typically focus on novelty but the cost of novelty is often to ignore other non-functional requirements and concerns such as usability or security. Digital security has probably not been a concern for performers due to the duration of their performances and lack of disrespectful hackers, known as crackers, in attendance carrying the appropriate equipment and software necessary to hack a p...

Setting up a full data integration system for many application contexts, e.g. web and scientific data management, requires significant human effort which prevents it from being really scalable. In this paper, we propose IFD (Integration based on Functional Dependencies), a pay-as-you-go data integration system that allows integrating a given set of data sources, as well as incrementally integra...

In this paper, we propose a new way to use Functional MultiLayer Perceptrons (FMLP). In our previous work, we introduced a natural extension of Multi Layer Perceptrons (MLP) to functional inputs based on direct manipulation of input functions. We propose here to rely on a representation of input and weight functions thanks to projection on a truncated base. We show that the proposed model has t...

PURPOSE To prepare a Japanese-language version of the Physical Performance Test (PPT) Battery and assess its reliability and validity. METHOD Activity limitations by pain were evaluated by means of the Japanese-language version of the PPT Battery in 82 patients with chronic pain in the limbs and trunk. Two self-report questionnaires, one related to sensory evaluation of pain, and the other re...

Considering profiles as functional variables, two control charts are proposed for their monitoring in phase II. Due to its conformity with the nature of real-world profiles, applying functional model leads to proposed control charts obtained through functional data analysis techniques with desired features. These include simplicity in calculation and possibility of using them for different prof...