Search results for " set"

Ab initio molecular orbital study of SenS4−nN4 (n = 0−4)

1995

Abstract We report an ab initio study of Se n S 4− n N 4 ( n = 0−4). The full geometry optimization for each molecule was performed at the Hartree-Fock level of theory involving the MIDI-4 ∗ basis sets for atomic orbitals. The correction for electron correlation was carried out for optimized geometries by utilizing the second-order Moller-Plesset (MP2) perturbation theory. The fundamental vibrations calculated for all molecular species verified that all molecules lie at the local minima. All molecules showed cage structures similar to those observed experimentally for S 4 N 4 and Se 4 N 4 . The calculated bond parameters of S 4 N 4 and Se 4 N 4 were in good agreement with the experimental v…

Electron correlation effects on the calculated 13C NMR spectra of vinyl cations

1997

Abstract A study of calculated 13C NMR chemical shifts in vinyl cations is presented. The sensitivity of predicted isotropic shifts to correlation, basis set and geometry effects is explored. In order to obtain accurate estimates that are reasonably well converged with respect to further improvements in theory, it appears that the CCSD(T) method must be used with a basis of triple-zeta plus polarization quality on the carbon atoms. Second-order many-body perturbation theory performs adequately for all carbons except for that bearing the formal positive charge, while the self-consistent field approximation cannot be relied upon to predict even the correct qualitative ordering in the spectrum…

A two-scale approach to electron correlation in multiconfigurational perturbation theory.

2014

We present a new approach for the calculation of dynamic electron correlation effects in large molecular systems using multiconfigurational second-order perturbation theory (CASPT2). The method is restricted to cases where partitioning of the molecular system into an active site and an environment is meaningful. Only dynamic correlation effects derived from orbitals extending over the active site are included at the CASPT2 level of theory, whereas the correlation effects of the environment are retrieved at lower computational costs. For sufficiently large systems, the small errors introduced by this approximation are contrasted by the substantial savings in both storage and computational de…

Quantitative prediction of gas-phase N15 and P31 nuclear magnetic shielding constants

2010

High-level ab initio benchmark calculations of the (15)N and (31)P NMR chemical shielding constants for a representative set of molecules are presented. The computations have been carried out at the Hartree-Fock self-consistent field (HF-SCF), density functional theory (DFT) (B-P86 and B3-LYP), second-order Moller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), and CCSD augmented by a perturbative treatment of triple excitations [CCSD(T)] level of theory using basis sets of triple zeta quality or better. The influence of the geometry, the treatment of electron correlation, as well as basis set and zero-point vibrational effects on the shielding constants are d…

Spin State and Ligand Dissociation in [CpCoL2] Complexes (L = PH3, H2C=CH2): A Computational Study

1999

International audience; The relative energies of [CpCoL] compounds (L = PH3, H2C=CH2) were calculated at the DFT/B3LYP level of theory. The triplet spin state was found to be favored over the singlet by between 33.0 and 21.0 kcal mol−1 for both fixed and optimized geometries. The basis set size was found to be important for the energy calculations, particularly when the energetics of ligand dissociation was examined. The role of the triplet spin state in facilitating the ligand dissociation process is discussed.

2021

Background Self-tracking technologies are widely used in people’s daily lives and health care. Academic research on self-tracking and the quantified self has also accumulated rapidly in recent years. Surprisingly, there is a paucity of research that reviews, classifies, and synthesizes the state of the art with respect to self-tracking and the quantified self. Objective Our objective was to identify the state of the art of self-tracking and the quantified self in terms of health and well-being. Methods We have undertaken a systematic literature review on self-tracking and the quantified self in promoting health and well-being. After a rigorous literature search, followed by inclusions, exc…

Analysis of operator human errors in hydrogen refuelling stations: Comparison between human rate assessment techniques

2013

Abstract The use of hydrogen as an energy carrier for road transport appears to be an optimal solution for the reduction of greenhouse gas emissions. Nevertheless, the development of this technology depends on the growth and diffusion of production, storage and refuelling infrastructures together with accurate risk analyses to appropriately design the safety and management systems used in these plants. Moreover, to improve safety standards, it is also important to focus attention on the estimation of hazards related to human factors, as this is one of the major causes leading to accidental events, especially in complex industrial technology. The paper reports a case study relevant to operat…

Conséquences des variations de teneur en sel, sucre, et matière grasse sur les préférences et les consommations alimentaires des enfants

2011

Background: In France, the National Nutrition and Health Programme (“Programme National Nutrition Santé” or “PNNS”) is in charge of implementing the recommendations aiming at reducing salt, sugar and fat quantities in foods. However, the extent to which this might impact children’s food preferences and intake is limited. Objective: The present work aimed at understanding the impact of varying salt, sugar and fat variations in foods, on toddlers and children’s food preferences and intake. Methods: Studies were conducted in toddlers’ and children’s natural eating environment (nursery and school canteen), at their usually scheduled lunch and/or snack times. Results: Concerning sucrose, the add…

Ophthalmic: Laboratorio virtual para el diseño de nuevas lentes oftálmicas

2013

This work presents a new virtual laboratory, OPHTALMIC, developed with MATLAB GUI for using in Optics and Optometry courses as a computer tool for studying the focusing properties of multifocal diffractive both on unconventional structures both periodic and aperiodic. This virtual laboratory enables students to quickly and easily analyze the influence of the different parameters of construction and find the best solution for a user.

Integrated emitter local loss prediction using artificial neural networks.

2010

This paper describes an application of artificial neural networks (ANNs) to the prediction of local losses from integrated emitters. First, the optimum input-output combination was determined. Then, the mapping capability of ANNs and regression models was compared. Afterwards, a five-input ANN model, which considers pipe and emitter internal diameter, emitter length, emitter spacing, and pipe discharge, was used to develop a local losses predicting tool which was obtained from different training strategies while taking into account a completely independent test set. Finally, a performance index was evaluated for the test emitter models studied. Emitter data with low reliability were removed…