نتایج جستجو برای: dft methods
تعداد نتایج: 1891061 فیلتر نتایج به سال:
objective: excessive weight in children is a major public health concern. the intake of refined carbohydrates, especially sugars and the prevalence of dental caries are well documented in the literature. the purpose of this study was to investigate the relationship between dental caries and bmi in elementary school children. materials and methods: the sampling technique used in the present stud...
BACKGROUND A balanced nutrition schedule provides the essential substances for proper oral health. OBJECTIVES The aim of this study was to investigate the association between dental caries and body mass index in 6-11 year-old children in Zahedan. MATERIALS AND METHODS In this cross-sectional study 1213 children (670 girls, 543 boys) were included. Body mass index (BMI) and clinical examinat...
BACKGROUND/AIM In this study, we aimed to investigate the additive effect of mesenchymal stem cells (MSC) and defibrotide (DFT) in a rat model of femoral arterial thrombosis. METHODS Thirty Sprague Dawley rats were included. An arterial thrombosis model by ferric chloride (FeCl3) was developed in the left femoral artery. The rats were equally assigned to 5 groups: Group 1-Sham-operated (witho...
Over the last couple of years, it has been shown that Time Dependent Density Functional Theory (TD-DFT) is able to predict accurately and efficiently the polarizability of molecules, when using appropriate exchange-correlation potentials and (large) basis sets. In a previous paper, we compared the accuracy of the predicted mean polarizabilities of 15 organic molecules with experiment, and with ...
A time-domain based channel estimation for OFDM system with pilot-data multiplexed scheme is investigated. As an approximation to linear minimum mean square estimator (LMMSE), a time-domain based channel estimation is proposed where intra-symbol time-averaging and most significant channel taps selection are applied. The relation and differences of the proposed method to DFT-based LMMSE methods ...
چکیده ندارد.
We present a first-principles computational study of solid 4He at T = 0 K and pressures up to ∼160 GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom in this material, and the diffusion Monte Carlo (DMC) method to solve the Schrödinger equation describing the behavior of the quantum nuclei. For this, ...
The performance of the density functional theory (DFT)-based effective fragment potential (EFP) method is assessed using the S(N)2 reaction: Cl- + nH2O + CH3Br = CH3Cl + Br- + nH2O. The effect of the systematic addition of water molecules on the structures and relative energies of all species involved in the reaction has been studied. The EFP1 method is compared with second-order perturbation t...
Most error log analysis studies perform a statistical fit to the data assuming a single underlying error process. This paper presents the results of an analysis that demonstrates the log is composed of at least two error processes: transient and intermittent. The mixing of data from multiple processes requires many more events to verify a hypothesis using traditional statistical analysis. Based...
Among various models that incorporate solvation effects into first-principles-based electronic structure theory such as density functional theory (DFT), the average solvent electrostatic potential/molecular dynamics (ASEP/MD) method is particularly advantageous. This method explicitly includes the nature of complicated solvent structures that is absent in implicit solvation methods. Because the...
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