Search results for "basis"
showing 10 items of 760 documents
A Novel System for Multi-level Crohn’s Disease Classification and Grading Based on a Multiclass Support Vector Machine
2020
Crohn’s disease (CD) is a chronic inflammatory condition of the gastrointestinal tract that can highly alter patient’s quality of life. Diagnostic imaging, such as Enterography Magnetic Resonance Imaging (E-MRI), provides crucial information for CD activity assessment. Automatic learning methods play a fundamental role in the classification of CD and allow to avoid the long and expensive manual classification process by radiologists. This paper presents a novel classification method that uses a multiclass Support Vector Machine (SVM) based on a Radial Basis Function (RBF) kernel for the grading of CD inflammatory activity. To validate the system, we have used a dataset composed of 800 E-MRI…
An ab initio study of the unimolecular decomposition mechanism of formamidine. 4-31G Characterization of potential energy hypersurface
1991
Ab initio MO calculations have been carried out for the unimolecular decomposition of formamidine. The Hartree–Fock method in LCAO approximation with the 4-31G basis set was used. The 4-31G potential hypersurface has been further studied. The stationary points (R, TS, and P) were localized. A reaction analysis by correlation of bond-order indices and localized molecular orbitals demonstrated that the decomposition is an asynchronous process. The TS can be described as four-membered ring.
Identification and validation of quasispecies models for biological systems
2009
An identification procedure for biological systems cast as quasi-species models is proposed. Their identification is a challenging problem because of the bilinear dependence on the parameters and their physical constraints. The proposed solution is within the framework of set-membership identification. %The bilinear dependence on parameters of the model and their physical constraints make the present issue challenging. We determine an estimate of the model parameters together with their interval of variability (Uncertainty Intervals), taking into account all the physical constraints. Invalidation/validation is performed on the basis of the predictive capability of the estimated models. The …
Il Paradigma della Città Fluida
2013
Nella recente crisi globale i poderosi flussi di capitali finanziari, sociali e relazionali che hanno alimentato la riqualificazione urbana nel corso degli ultimi quindici anni non sono più disponibili ad essere intercettati in maniera indiscriminata così come è stato possibile fino a qualche anno fa. Nell'era della crisi strutturale le città più dinamiche non sono più quelle in grado di attrarre progetti urbani iconici ed investitori spinti dal mercato immobiliare o dalla redditività delle attività ricreative, ma quelle città che, a partire dalle loro profonde e diversificate risorse culturali, saranno capaci di attuare una vera e propria “metamorfosi” per usarle come base per la creazione…
Computing Platform for Virtual Economic Activities Index
2018
The authors enter three economic activity indices, which are calculated from the data in the virtual space on basis of Mobile Operator Call Description Records, Internet Log Files and News Portal audience textual comments and remarks analysis. The article provides the computing facility and the software specification for the Big Data computational platform. Indicates the need to comply this platform with strategy of data privacy requirements solutions and the visualization of results with data geographical mapping.
GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles
2007
1 H, 13 C and 15 N NMR spectra of 2-acetylamino-1,3,4-thiadiazole and its 5-substituted derivatives have been measured and assigned based on reference data, as well as homo- and heteronuclear 2 D NMR experiments. In addition, the GIAO/DFT approach at the B3LYP level of theory using the 6-311G basis set was used to calculate the 13 C NMR chemical shifts. Although this method gives reliable results for 2-arylhydrazones of 1,3-diphenylpropanetrione, 2-phenacylpyridines, (Z)-2-(2-hydroxy-2-phenylvinyl)pyridines, 4-fluoroanilines, (1Z,3Z)-1,4-di(pyridin-2-yl)buta-1,3-dienediols and their tautomeric forms, the calculated chemical shifts for the 1,3,4-thiadiazoles studied are less satisfactory. Pr…
X‐ray Absorption Spectra of Cu II and Cu III Complexes of N , N ′ ‐1,2‐Phenylenebis(2‐mercapto‐2‐methylpropionamide)
2005
The X-ray absorption spectra of Cu I I and Cult complexes of N,N'-1,2-phenylenebis(2-mercapto-2-methylpropionamide) were recorded and analysed in solid phase. The EXAFS spectra of the two samples were refined with full multiple scattering path. Geometry optimisations on the Cu I I and Cu I I I complexes were performed by the B3LYP density functional method, with the 6-31G(d,p) basis set, considering different spin multiplicities. The singlet state of the Cu I I I complex was shown to be more stable than the triplet state, and a good agreement between the calculated and the corresponding experimental structure was found. Further single-point calculations on the optimised geometry were carrie…
Understanding the shortcomings of commodity-based technology in input-output models: an economic-circuit approach
2004
International audience; The Make-Use Model serves as a basis for most national accounting systems as the System of National Accounts (SNA) and is acknowledged as the most suitable model for interregional analysis. Two hypotheses are traditionally made featuring either industry-based technologies (IBT) or commodity-based technologies (CBT). While industry-based technologies can be easily interpreted in terms of a demand-driven economic circuit, it will be shown that: (1) commodity-based technologies cannot be interpreted as a demand-driven economic circuit because this involves computing the inverse of a matrix (the matrix of industry output proportions), which is either impossible or genera…
In Search for an Integrated Design Basis for Audio and Haptics
2008
Audio and haptics as interaction modalities share properties, which make them highly appropriate to be handled within a single conceptual framework. This paper outlines such framework, gaining ingredients from the literature concerning cross-modal integration and embodied cognition. The resulting framework is bound up with a concept of physical embodiment, which has been introduced within several scientific disciplines to reveal the role of bodily experience and the corresponding mental imagery as the core of meaning-creation. In addition to theoretical discussion, the contribution of the proposed approach in design is outlined.
Wannier90 as a community code: new features and applications
2019
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, s…