Search results for "basi"
showing 10 items of 12854 documents
Estimating the temperature evolution of foodstuffs during freezing with a 3D meshless numerical method
2015
Abstract Freezing processes are characterised by sharp changes in specific heat capacity and thermal conductivity for temperatures close to the freezing point. This leads to strong nonlinearities in the governing PDE that may be difficult to resolve using traditional numerical methods. In this work we present a meshless numerical method, based on a local Hermite radial basis function collocation approach in finite differencing mode, to allow the solution of freezing problems. By introducing a Kirchhoff transformation and solving the governing equations in Kirchhoff space, the strength of nonlinearity is reduced while preserving the structure of the heat equation. In combination with the hig…
Testing experimental designs in liquid chromatography (I): Development and validation of a method for the comprehensive inspection of experimental de…
2020
The basis of interpretive optimisation in liquid chromatography is the prediction of resolution, from appropriate solute retention models. The reliability of the process depends critically on the quality of the experimental design. This work develops, validates and applies a general methodology aimed to evaluate the quality of any training experimental design, which will be applied in Part II to design optimisation. The methodology is based on the systematic evaluation of the uncertainties associated to the prediction of retention times in comprehensive scans of both isocratic and gradient experimental conditions. It is able to evaluate comprehensively experimental designs of arbitrary comp…
Layer-Wise Discontinuous Galerkin Methods for Piezoelectric Laminates
2020
In this work, a novel high-order formulation for multilayered piezoelectric plates based on the combination of variable-order interior penalty discontinuous Galerkin methods and general layer-wise plate theories is presented, implemented and tested. The key feature of the formulation is the possibility to tune the order of the basis functions in both the in-plane approximation and the through-the-thickness expansion of the primary variables, namely displacements and electric potential. The results obtained from the application to the considered test cases show accuracy and robustness, thus confirming the developed technique as a supplementary computational tool for the analysis and design o…
Psychological Contract Violation or Basic Need Frustration? Psychological Mechanisms Behind the Effects of Workplace Bullying
2021
Workplace bullying is a phenomenon that can have serious detrimental effects on health, work-related attitudes, and the behavior of the target. Particularly, workplace bullying exposure has been linked to lower level of general well-being, job satisfaction, vigor, and performance and higher level of burnout, workplace deviance, and turnover intentions. However, the psychological mechanisms behind these relations are still not well-understood. Drawing on psychological contract and self-determination theory (SDT), we hypothesized that perceptions of contract violation and the frustration of basic needs mediate the relationship between workplace bullying exposure and well-being, attitudinal, a…
Depletion ofL-arginine induces autophagy as a cytoprotective response to endoplasmic reticulum stress in human T lymphocytes
2012
PMCID: PMC3494587
Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
2017
[EN] The high-pressure behavior of technologically important visible-light photocatalytic semiconductor In.NbO4, adopting a monoclinic wolframite-type structure at ambient conditions, was investigated using synchrotron-based X-ray diffraction, Raman spectroscopic measurements, and first-principles calculations. The experimental results indicate the occurrence of a pressure-induced isostructural phase transition in the studied compound beyond 10.8 GPa. The large volume collapse associated with the phase transition and the coexistence of two phases observed over a wide range of pressure shows the nature of transition to be first-order. There is an increase in the oxygen anion coordination num…
Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin–spin coupling constants (SSCC) using polari…
2009
Efficient B3LYP and BHandH density functionals were used to estimate methanol's nuclear magnetic isotropic shieldings and spin–spin coupling constants in the basis set limit. Polarization‐consistent pcS‐n and pcJ‐n (n = 0, 1, 2, 3 and 4), and segmented contracted XZP, where X = D, T, Q and 5, basis sets were used and the results fitted with simple mathematical formulas. The performance of the methods was assessed from comparison with experiment and higher level calculations. 1J(CH) and 3J(HH) values were determined from very diluted solutions in deuterochloroform and compared with theoretical predictions. The agreement between complete basis set (CBS) density functional theory (DFT) predict…
H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin–spin coupling constants (SSCCs) in the BHandH/pcJ‐n and BHandH…
2009
Good performance of segmented contracted basis sets XZP, where X = D, T, Q and 5, for obtaining H2O, H2, HF, F2 and F2O nuclear isotropic shielding constants in the BHandH Kohn–Sham basis set limit was shown. The results of two‐ and three‐parameter complete basis set limit extrapolation schemes were compared with experimental results, earlier literature data and benchmark ab initio results. Similar convergence patterns of shieldings obtained from calculations using general purpose XZP basis sets and from polarization‐consistent basis sets pcS‐n and pcJ‐n, where n = 0, 1, 2, 3 and 4, designed to accurately predict magnetic properties were observed. On the contrary, the SSCCs were more sensit…
Continuous Theta-Burst Stimulation Intensity Dependently Facilitates Motor-Evoked Potentials Following Focal Electrical Stimulation of the Rat Motor …
2020
Although theta-burst stimulation (TBS) is known to differentially modify motor cortical excitability according to stimulus conditions in humans, whether similar effects can be seen in animals, in particular rats, remains to be defined. Given the importance of experimental rat models for humans, this study explored this stimulation paradigm in rats. Specifically, this study aimed to explore corticospinal excitability after TBS in anesthetized animals to confirm its comparability with human results. Both inhibition-facilitation configurations using paired electrical stimulation protocols and the effects of the TBS paradigm on motor-evoked potentials (MEPs) in rat descending motor pathways wer…
Targeting NUPR1 with the Small Compound ZZW-115 Is an Efficient Strategy to Treat Hepatocellular Carcinoma
2020
International audience; HCC is a highly lethal malignancy with Sorafenib as the only molecularly targeted drug. The multifunctional stress-associated protein, NUPR1, plays an essential role in controlling cell growth, migration, invasion and Sorafenib resistance in HCC. We report here that NUPR1 expression is absent in healthy liver and it is progressively upregulated in HCC premalignant lesions such as hepatitis and cirrhosis with a maximum expression in HCC samples, highlighting that NUPR1 is a potential drug target for HCC. We therefore assessed in this work, ZZW-115, a strong inhibitor of NUPR1, as a promising candidate for the treatment of HCC. We validated its extraordinary antitumor …