Search results for "Computation"

An ab initio study of the tautomeric equilibria of the N-oxides of hydroxypyridines in the vapour phase

1993

Abstract An ab initio self-consistent field molecular orbital study of the N-oxides of hydroxypyridines has been carried out. The optimized structures have been obtained at the 6-31G ∗ level, and the energy values have been computed at the 6-31G ∗ and MP2-6-31G ∗ //6-31G ∗ levels. The tautomerization energies for the three couples of systems in the vapour phase have been evaluated.

AM1 prediction of the equilibrium geometry of Si60

1993

Abstract AM1 calculations have been carried out to determine the equilibrium geometry of Si 60 . The predicted I h geometry shows that bonds may be clearly identified as single (2.297 A) or aromatic (2.092 A). Several analogies and differences between Si 60 and C 60 are pointed out. Especially remarkable is the bigger size of the Si 60 cluster, which is predicted to have a radius 2 A larger than that of the C 60 cluster. Results are compared to other levels of theory.

Analysis of the CIPSI/DCCI approach to characterize the HF AND F2 single bond

1990

Abstract The aim of the present work is to account for the main differential correlation contributions occurring during the bond breaking process of HF and F2 molecules in an accurate and inexpensive way. Starting from the dissociation-consistent configuration interaction (DCCI) scheme by Goddard and co-workers the corresponding contributions are evaluated within the framework reported by Malrieu and co-workers, namely configuration interaction by perturbation with multiconfigurational zeroth-order wavefunction selected by iterative process (CIPSI). In addition, the DCCI scheme has been improved by introducing the dispersion effects associated with the valence MOs adjacent to the bond. The …

Influence of Structural Isomerism on the Electronic Properties of Extended Phthalocyanines

1993

Abstract The electronic structure of isomeric naphthalocyanines (H2Nc) is investigated using the nonempirical valence effective Hamiltonian (VEH) technique. The way the outer benzene rings are annelated (linearly as in 2,3-H2Nc or angularly as in 1,2-H2Nc) is shown to determine very important changes in the electronic properties. While similar properties to those of phthalocyanine are calculated for 1,2-H2Nc, lower oxidation potentials and red-shifted optical absorptions are predicted for 2,3-H2Nc in agreement with experimental data. The isomerism resulting from the different relative positions of the angularly annelated benzene rings in 1,2-H2Nc is shown to have almost no effect on the ele…

Unravelling the Mysteries of the [3+2] Cycloaddition Reactions

2018

Robust Allocation Rules in Dynamical Cooperative TU Games

2011

Robust dynamic coalitional TU games are repeated TU games where the values of the coalitions are unknown but bounded variables. We set up the game supposing that the Game Designer uses a vague measure of the extra reward that each coalition has received up to the current time to re-adjust the allocations among the players. As main result, we provide a constructive method for designing allocation rules that converge to the core of the average game. Both the set up and the solution approach also provide an insight on commonalities between coalitional games and stability theory.

Numerical simulations on periprosthetic bone remodeling: a systematic review

2021

Abstract Background and objective The aim of the present study was to review the literature concerning the analysis of periprosthetic bone remodeling through finite element (FE) simulation. Methods A systematic review was conducted on 9 databases, taking into account a ten-year time period (from 2009 until 2020). The inclusion criteria were: articles published in English, publication date after 2009, full text articles, articles containing the keywords both in the abstract and in the title. The articles were classified through the following parameters: dimensionality of the simulation, modelling of the bone-prosthesis interface, output parameters, type of simulated prosthesis, bone remodeli…

Analysis of Spatially and Temporally Overlapping Events with Application to Image Sequences

2006

Counting spatially and temporally overlapping events in image sequences and estimating their shape-size and duration features are important issues in some applications. We propose a stochastic model, a particular case of the nonisotropic 3D Boolean model, for performing this analysis: the temporal Boolean model. Some probabilistic properties are derived and a methodology for parameter estimation from time-lapse image sequences is proposed using an explicit treatment of the temporal dimension. We estimate the mean number of germs per unit area and time, the mean grain size and the duration distribution. A wide simulation study in order to assess the proposed estimators showed promising resul…

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 …

Managing Human Factors to Reduce Organisational Risk in Industry

2018

[EN] Human factors are intrinsically involved at virtually any level of most industrial/business activities, and may be responsible for several accidents and incidents, if not correctly identified and managed. Focusing on the significance of human behaviour in industry, this article proposes a multi-criteria decision-making (MCDM)-based approach to support organizational risk assessment in industrial environments. The decision-making trial and evaluation laboratory (DEMATEL) method is proposed as a mathematical framework to evaluate mutual relationships within a set of human factors involved in industrial processes, with the aim of highlighting priorities of intervention. A case study relat…