Search results for " set"
showing 10 items of 2095 documents
CCSDT calculations of molecular equilibrium geometries
1997
Abstract CCSDT equilibrium geometries of CO, CH2, F2, HF, H2O and N2 have been calculated using the correlation-consistent cc-pVXZ basis sets. Similar calculations have been performed for SCF, CCSD and CCSD(T). In general, bond lengths decrease when improving the basis set and increase when improving the N-electron treatment. CCSD(T) provides an excellent approximation to CCSDT for bond lengths as the largest difference between CCSDT and CCSD(T) is 0.06 pm. At the CCSDT/cc-pVQZ level, basis set deficiencies, neglect of higher-order excitations, and incomplete treatment of core-correlation all give rise to errors of a few tenths of a pm, but to a large extent, these errors cancel. The CCSDT/…
On the geometry of the HO3 radical
2008
Abstract We discuss the equilibrium structure of the hydrogen trioxy radical (HO3). The CCSD(T) geometry at the approximate basis set limit, in conjunction with the geometry obtained using the CCSDT method and a moderate basis set, suggests an equilibrium HO–OO bond length of approximately 1.59 A.
A theoretical determination of the dissociation energy of the nitric oxide dimer
1994
Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set and the multi-reference CI wave function. The best calculated value, 13.8 kJ/mol, is in agreement with the experimental value, 12.2 kJ/mol. It has been obtained with an extended ANO-type basis set [6s5p3d2f], including the effect of the basis set superposition error (BSSE) in the geometry optimization, and additional effects, such as the electron correlation of core electrons and relativistic corrections, using the average coupled pair functional…
Bagging and Boosting with Dynamic Integration of Classifiers
2000
One approach in classification tasks is to use machine learning techniques to derive classifiers using learning instances. The co-operation of several base classifiers as a decision committee has succeeded to reduce classification error. The main current decision committee learning approaches boosting and bagging use resampling with the training set and they can be used with different machine learning techniques which derive base classifiers. Boosting uses a kind of weighted voting and bagging uses equal weight voting as a combining method. Both do not take into account the local aspects that the base classifiers may have inside the problem space. We have proposed a dynamic integration tech…
Design of neutral Lewis superacids of group 13 elements.
2011
A general approach toward superstrong neutral Lewis acids, featuring both the pyramidalization of acceptor molecules and the introduction of electron-withdrawing substituents, is proposed and examined theoretically. Complexes of group 13 element derivatives with ammonia at the B3LYP and MP2 levels of theory with def2-TZVPP basis set are considered as examples. Pyramidalization of the acceptor molecule significantly increases its Lewis acidity (by 50-60 kJ mol(-1) for aluminum and gallium compounds and by 120-130 kJ mol(-1) for boron compounds). An additional increase of the complex stability of 55-75 kJ mol(-1) may be achieved by fluorination. The combined increase of the bond dissociation …
3D DCE-MRI Radiomic Analysis for Malignant Lesion Prediction in Breast Cancer Patients
2022
Rationale and Objectives: To develop and validate a radiomic model, with radiomic features extracted from breast Dynamic Contrast-Enhanced Magnetic Resonance Imaging (DCE-MRI) from a 1.5T scanner, for predicting the malignancy of masses with enhancement. Images were acquired using an 8-channel breast coil in the axial plane. The rationale behind this study is to show the feasibility of a radio-mics-powered model that could be integrated into the clinical practice by exploiting only standard-of-care DCE-MRI with the goal of reducing the required image pre-processing (ie, normalization and quantitative imaging map generation).Materials and Methods: 107 radiomic features were extracted from a …
A method to reduce the FP/imm number through CC and MLO views comparison in mammographic images
2008
In this paper we propose a method to reduce the FP/imm number through CC and MLO mammographic views comparison of the same patient. The proposed solution uses the symmetry properties of the breast to compute a geometric transformation that permits to represent the two images in comparable coordinates systems. Through this method, potential pathological ROIs of one of the projections are correlated with the ROIs in the second view. To show the effectiveness of the result we apply the method on a dataset composed of 112 couples of pathological images. Experiments shows that method enables a reduction by up to 700/0 of the FP/imm number detected after the classification step
Buckling and nonlinear dynamics of elastically coupled double-beam systems
2016
Abstract This paper deals with damped transverse vibrations of elastically coupled double-beam system under even compressive axial loading. Each beam is assumed to be elastic, extensible and supported at the ends. The related stationary problem is proved to admit both unimodal (only one eigenfunction is involved) and bimodal (two eigenfunctions are involved) buckled solutions, and their number depends on structural parameters and applied axial loads. The occurrence of a so complex structure of the steady states motivates a global analysis of the longtime dynamics. In this regard, we are able to prove the existence of a global regular attractor of solutions. When a finite set of stationary s…
A first-principles DFT study of UN bulk and (001) surface: comparative LCAO and PW calculations.
2008
LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribu- tion, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low tem- peratures. All calculations indicate mixed metallic-covalent chemical bonding in UN crystal with U5f states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations, we compare the atomic and elec- tronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approach…
The validity of the “liminf” formula and a characterization of Asplund spaces
2014
Abstract We show that for a given bornology β on a Banach space X the following “ lim inf ” formula lim inf x ′ ⟶ C x T β ( C ; x ′ ) ⊂ T c ( C ; x ) holds true for every closed set C ⊂ X and any x ∈ C , provided that the space X × X is ∂ β -trusted. Here T β ( C ; x ) and T c ( C ; x ) denote the β-tangent cone and the Clarke tangent cone to C at x. The trustworthiness includes spaces with an equivalent β-differentiable norm or more generally with a Lipschitz β-differentiable bump function. As a consequence, we show that for the Frechet bornology, this “ lim inf ” formula characterizes in fact the Asplund property of X. We use our results to obtain new characterizations of T β -pseudoconve…