Search results for "Computation"
showing 10 items of 7362 documents
Salient Spin Images: A Descriptor for 3D Object Recognition
2018
In the last decades a wide range of algorithms have been devoted to recognize 3D free-from objects under real conditions such as occlusions, clutters, rotation, scale and translation. Spin image is one of these algorithms known to be robust to rotation, translation, occlusions up to 70% and clutters up to 60%, but still suffer from scaling, resolution changes and it is time consuming. In this paper we present a novel approach based on spin images, called salient spin images (SSI). This method enhances spin images algorithm based on its limits. Particularly, it decreases significantly the complexity of the algorithm using DoG detector, it shows a higher performance due to the relevant locali…
Ligand dissociation accelerated by spin state change: locating the minimum energy crossing point for phosphine exchange in CpMoCl2(PR3)2 complexes
2000
International audience; The minimum energy crossing point between the doublet and quartet potential energy surfaces of CpMoCl2(PH3)2 is calculated to lie 4.8 kcal mol−1 lower in energy than the doublet dissociative intermediate CpMoCl2(PH3). Implications for the influence of spin state changes on the rates of organometallic reactions are discussed.
A Computational Study of Two-State Conformational Changes in 16-Electron [CpW(NO)(L)] Complexes (L=PH3, CO, CH2, HCCH, H2CCH2)
1999
International audience; High-spin and low-spin [CpW(NO) (L)] complexes are calculated to be remarkably close in energy. Several critical conformational changes in the singlet compounds are predicted to proceed more readily by spin crossover to the triplet hypersurface. The relationships between spin state, π bonding, ligand orientation, and geometry at W are explored.
Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces
2009
We studied in detail the atomic and electronic structure of the LaMnO3 surfaces, in both cubic and orthorhombic phases, combining GGA-plane wave approach, as implemented into the VASP-4.6.19 computer code, with a slab model. These studies are complemented by a thermodynamic analysis of the surface stability at different gas pressures and temperatures. The obtained results are compared with similar studies for other ABO3-perovskites. 2008 Elsevier B.V. All rights reserved. The ABO3-type perovskite manganites and cobaltates (A = La, Sr, Ca; B = Mn, Co) are important functional materials with numerous high-tech applications [1]. Some of them require understanding and control surface properties…
Density Functional Study of Spin State in CpM(NO)X2 (M = Mo, Cr; X = Cl, NH2, CH3): Spectrochemical and Nephelauxetic Effects in Organometallic Comp…
1998
International audience; The relationship between spin state and metal−ligand bonding interactions in CpM(NO)X2 species was investigated using density functional computational techniques. The geometries of CpM(NO)Cl2 (M = Cr, Mo), CpCr(NO)(NH2)X, and CpCr(NO)(CH3)X (X = Cl, CH3) were optimized at the DFT-B3LYP level for both the diamagnetic (S = 0) and paramagnetic (S = 1) electronic configurations. While the geometric parameters of the singlet compounds matched well with structures determined experimentally, the Cr−NO bond lengths in the triplet species exceeded the experimentally observed range by a significant margin, thereby indicating a propensity for nitrosyl-ligand dissociation from t…
Kinetic and Thermodynamic Studies of Iron(III) and Iron(IV) σ-Bonded Porphyrins. Formation and Reactivity of [(OEP)Fe(R)]n+, Where OEP Is the Dianion…
1998
A series of high- and low-spin iron(III) phenyl and fluorophenyl octaethylporphyrin complexes are characterized by their electrochemical and spectroscopic properties in nonaqueous media. The investigated compounds are represented as (OEP)Fe(R), where R = C6H5, 3,4,5-C6F3H2, 2,4,6-C6F3H2, C6F4H, or C6F5 and OEP is the dianion of 2,3,7,8,12,13,17,18-octaethylporphyrin. The two C6F3H2 complexes are of special interest in that these isomers differ in the spin state of the iron(III). Electrochemical studies indicate that three one-electron oxidations are seen for all of the (OEP)Fe(R) derivatives which were investigated both at room and low temperature under conditions where migration of the σ-b…
Ab initio study on the photoisomers of a nitro-substituted spiropyran
2000
Structural and spectroscopic properties of the photoisomers of a nitro-substituted spiropyran have been investigated by performing ab initio molecular orbital (MO) calculations both in vacuo and in hexafluoro-2-propanol solution. Full geometry optimisation of the closed form and of the transoid conformations of the open form has been carried out. Dipole moments of both photoisomers have been determined, the ratio of which agrees with recent experimental results. Net atomic charges have also been determined according to three different approaches.
Wavelet Frames Generated by Spline Based p-Filter Banks
2014
This chapter presents a design scheme to generate tight and so-called semi-tight frames in the space of discrete-time periodic signals. The frames originate from oversampled perfect reconstruction periodic filter banks. The filter banks are derived from discrete-time and discrete periodic splines. Each filter bank comprises one linear phase low-pass filter (in most cases interpolating) and one high-pass filter, whose magnitude response mirrors that of a low-pass filter. In addition, these filter banks comprise a number of band-pass filters. In this chapter, frames generated by four-channel filter banks are briefly outlined (see Chap. 17 in [2] for details) and tight frames generated by six-…
Quasi-interpolating and Smoothing Local Splines
2015
In this chapter, local quasi-interpolating and smoothing splines are described. Although approximation properties of local spline are similar to properties of the global interpolating and smoothing splines, their design does not require the IIR filtering of the whole data array. The computation of a local spline value at some point utilizes only a few adjacent grid samples. Therefore, local splines can be used for real-time processing of signals and for the design of FIR filter banks generating wavelets and wavelet frames (Chaps. 12 and 14). In the chapter, local splines of different orders are designed and their approximation properties are established which are compared with the propertie…
Some efficient algorithms for the solution of a single nonlinear equation
1981
High order methods for the numerical solution of nonlinear scalar equations are proposed which are more efficient than known procedures, and a unified approach to various methods suggested in literature is given.