نتایج جستجو برای: computational study
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Polyvinylpyrrolidone/polyaniline emeraldine salt (PVP/PANI) with additives (TiO2, ZnO, NaCl, and Na2SO4) was synthesized via oxidative in situ polymerization. Because of using PVP/PANI as a protective membrane layer and its applications in an electrical device, we investigated the mechanical and rheological properties of PVP/PANI and other composites in orde...
Dasatinib is a tyrosine kinase inhibitor (TKI) that is used to treat chronic myeloid leukemia and in the management of ulcerative colitis (UC) and to provide appropriate results in treatment. Dasatinib is significantly higher and faster than full cytogenetic and large molecular responses as compared to imatinib. In the recent study, using the NMR data, the frequency and thermochemical propertie...
implicit and unobserved errors and vulnerabilities issues usually arise in cryptographic protocols and especially in authentication protocols. this may enable an attacker to make serious damages to the desired system, such as having the access to or changing secret documents, interfering in bank transactions, having access to users’ accounts, or may be having the control all over the syste...
One-pot, four-component procedure for the synthesis of a small library of new chiral spiro- oxindolopyrrolidines with high regio-, diastereo- (>99:1 dr), and enantioselectivity (up to 80% ee) is described. In this process, the regio- and stereochemical 1,3-dipolar cycloaddition of azomethine ylides, which were generated insitu by the reaction of isatin derivatives and sarcosin,with optically ac...
Ab initio calculations at the density functional theory (DFT) and the second-order Møller−Plessetperturbation theory levels with 6-31+G(d), 6-31G(d) basis sets for non-metal atoms and LANL2DZfor metal have been performed for the adsorption of dimethyl methylphosphonate (DMMP) on ZnOby Gaussisn 98 program. The calculated rotational constants by B3LYP/6-31G(d) are in moreagreement with the experi...
In this paper, we develop a mathematical model of sprinting in which anaerobicmetabolism is included. This model is simplified by considering the broad changes of energy leveland the cyclic variation associated with the strike pattern. We consider the effect of the centre of massto the overall energy balance along with force of resistance during initial motion of body. Results areobtained for t...
A PVC membrane Ni(II) ion selective electrode has been constructed using (1E,2E)-bis(2-aminophenyl)N'1,N'2-dihydroxyethanebis as membrane carrier. The electrode exhibited a goodpotentiometric response for Ni(II) over a wide concentration range 1.0×10-4 to 1.0×10-1M with aslope of 29.4±0.5 mV/decade a and a working pH range of 6.5-9.0. It had a fast response time of≤20s. The best performance was...
One-pot, four-component procedure for the synthesis of a small library of new chiral spiro- oxindolopyrrolidines with high regio-, diastereo- (>99:1 dr), and enantioselectivity (up to 80% ee) is described. In this process, the regio- and stereochemical 1,3-dipolar cycloaddition of azomethine ylides, which were generated insitu by the reaction of isatin derivatives and sarcosin,with optically ac...
The conformational analysis of the organic compounds specially the biologically active natural products has attracted the consideration of different research groups. Therefore, in the present study the MP2/6-311+g(d,p)//B3LYP/6-311+g(d,p) level of theory was used to study the conformations of dapdiamide D. The identity of interactions in selected conformers was studied using atom in molecule ap...
Abstract The potential impact of autonomous robots on everyday life is evident in emerging applications such as precision agriculture, search and rescue, infrastructure inspection. However, necessitate operation unknown unstructured environments with a broad sophisticated set objectives, all under strict computation power limitations. We therefore argue that the computational kernels enabling r...
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