Model chemical

The present paper also includes strength prediction models that consider the influence of curing temperature. In addition, the Thermogravimetry analysis (TGA) used to determine the chemically bound water content in cement-treated soil and the X-ray diffraction (XRD) test to explain the chemical mechanism in cement-treated soil are also mentioned.

18p viengfa 28-10-2024 1 1   Download

This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge-Ge. The ground electronic state of the global minimum isomer is the 2B2 state in the C2v symmetry. The most stable isomer of Sc2Ge6 − has been used to study the CO adsorption. The calculated results indicate that the Sc2Ge6 − cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule.

7p dianmotminh02 03-05-2024 4 2   Download

This article, we present a thorough and straightforward hydrothermal method towards the production of reduced graphene oxide templated MIL-53(Fe) hybrids RGO@MIL-53(Fe). The structural characteristics of created hybrids were identified by using BET, FESEM, powder X-ray diffraction, and FTIR techniques. Methylene blue (MB) dye (a model water pollutant) was used to evaluate H2O2-assisted photo-catalytic efficiency of RGO@MIL-53(Fe).

9p dianmotminh02 03-05-2024 4 2   Download

This study revealed that the major contributing descriptors of 2D QSAR studies are DeltaEpsilonB and DeltaPsiA and 3D QSAR model proves the steric as well as electrostatic effects determine the binding affinity for the drug development. The results of the current computational studies are useful for further designing novel chemical entities of anti-microbial agent.

19p dianmotminh02 03-05-2024 7 2   Download

The specific research objectives of this study are: 1. The development of a high throughput method for evaluation of alloys (5xxx Al as model materials in this work) subject to pitting; 2. Understanding the roles of variation in functional groups' in determining the inhibition efficiency; 3. Elucidating the inhibition mechanisms; and 4. Unveiling the role of intermetallic present in Al matrix and their contribution to the inhibition mechanism, particularly the long-term durability of the inhibitor systems.

104p runthenight04 02-02-2023 9 2   Download

Master's thesis of Science "Investigation into the modulation of circadian clock proteins by dietary compounds and small molecules" is structured as follows: Chapter 1 Introduction; Chapter 2 Identification of novel bioactive compounds from Olea europaea by evaluation of chemical compounds in the OliveNetTM library: in silico bioactivity and molecular modelling, and in vitro validation of hERG activity; Chapter 3 Modulation of circadian core clock proteins by dietary compounds; Chapter 4 Molecular mechanisms of action of selected olive phenolics against epigenetic modifiers and the structur...

235p runthenight04 02-02-2023 3 2   Download

The significant alterations were observed in SOD, CAT, GST and AChE activity for both oral and contact exposure pathways. In conclusion, cypermethrin modulated the activities of biomarkers of oxidative stress and altered the level of energy metabolites in the bees.

10p thebadguys 15-01-2022 9 0   Download

A database containing chemical structures of 60 inhibitors and their Ki values was put into molecular operating environment (MOE) 2008.10 software, and the two-dimensional (2D) physicochemical descriptors were numerically calculated. After removing the irrelevant descriptors, a QSAR modeling was developed from the 2D-descriptors and Ki values by using the partial least squares (PLS) regression method.

5p larachdumlanat127 02-01-2021 20 2   Download

This paper demonstrates that for a CNN it is vice-versa, in which concatenation is better for CDR classification. To this end, we develop a CNN based model with multiple input concatenated for CDR classification. Experimental results on the benchmark dataset demonstrate its outperformance over other recent state-of-the-art CDR classification models.

6p tamynhan6 14-09-2020 16 4   Download

We present machine learning models for fast estimating atomic forces and energies. In our method, the total energy of a system is approximated as the summation of atomic energy which is the interaction energy with its surrounding chemical environment within a certain cutoff radius.

7p tamynhan6 14-09-2020 16 1   Download

The flesh fly Sarcophaga ruficornis is a pest of veterinary importance as it affects various animals reared for livestock including cows, buffaloes, sheep, and goats causing myiasis, which results in huge economic loss to the livestock owners. Various attempts have been made to control this fly using different chemical formulations. Barium carbonate is highly toxic compound upon acute and chronic exposures. Barium compounds have been found to have a toxic effect on different animal models.

10p kequaidan7 01-09-2020 17 2   Download

This paper aims to apply a kinematic model and then propose a method for setting speeds for diamond dressing process on the current configuration of CMP tool.

8p lucastanguyen 01-06-2020 4 1   Download

The paper deals with the use of the "memory effect" of a groundwater aquifer for the retrospective estimation of the sources of groundwater industrial pollution, and in order to obtain a reliable estimate of their impact on groundwater and surface water.

23p lucastanguyen 01-06-2020 24 3   Download

The quantum-chemical modeling mechanism of the [4+2]-cycloaddition reaction of 2,3 dimethylbuta-1,3-diene and methyl acrylate was conducted. Its qualitative aspects were analyzed at the molecular level by the program MOPAC2012 and semiempirical method RM1.

6p tocectocec 25-05-2020 7 1   Download

The reliability of Quantitative Structure – Activity or Property Relationships for prediction of physico-chemical properties and anticancer activity of flavone and isoflavone derivatives was improved by using the quantitative relationships between structurally similar flavone and isoflavone structures (QSSRs). The targeted-compound method was developed by a training set, which contains only similar compounds structurally to target compound.

7p nguathienthan1 20-11-2019 22 2   Download

Developing students’ critical thinking competence in Chemistry is one of the most effectual solutions to help the students gain insights into the nature of chemical objects. This article introduces the assessment scale of evaluating students’ critical thinking competence in chemistry in accordance to reasoning about definitions, structures, levels of manifestation of critical thinking. The five principles and five steps of the procedure are also strictly followed.

12p tieuthi300610 28-03-2018 64 0   Download

Hydrotalcite-type (HT) materials based on ZnAlO and MgAlO have been prepared and investigated by various physico-chemical method: IR, XRD, BET... It was found that the HT structure depended on the nature and the atom ratio of the metals. The adsorption ability of the materials was tested with the reactive dyes Red 3BA as a model compound. The results indicated that the materials with the HT structure and atom ratio of Me2+ /Me3+ = 3 : 1 calcinated at < 500o C have the highest dyes removal. That could be related with the chemical characterization.

5p uocvong04 24-09-2015 79 5   Download

Oceans provide enormous and diverse space for marine life. Invertebrates are conspicuous inhabitants in certain zones such as the intertidal; many are soft- bodied, relatively immobile and lack obvious physical defenses. These animals frequently have evolved chemical defenses against predators and overgrowth by fouling organisms. Marine animals may accumulate and use a variety of toxins from prey organisms and from symbiotic microorganisms for their own purposes. Thus, toxic animals are particularly abundant in the oceans.

23p uocvong01 24-09-2015 63 7   Download

Modelling of the fluxes in central metabolism can be performed by combining labelling experiments with metabolite balancing. Using this approach, multiple samples from a cultivation of Saccharomyces cerevisiae in metabolic and isotopic steady state were analysed, and the metabolic fluxes in central metabolism were estimated. In the various samples, the estimates of the central metabolic pathways, the tricarboxylic acid cycle, the oxidative pentose phosphate pathway and the anaplerotic pathway, showed an unprecedented reproducibility....

6p system191 01-06-2013 41 2   Download

We have analyzed several mathematical models that describe inhibition of the factor VIIa–tissue factor complex (VIIa–TF) by tissue factor pathway inhibitor (TFPI). At the core of these models is a common mechanism of TFPI action suggesting that only the Xa–TFPI complex is the inhibitor of the extrinsic tenase activity. However, the model based on this hypothesis could not explain well all the available experimental data. Here, we show that a good quantitative description of all experimental data could be achieved in a model that contains two more assumptions....

16p research12 01-06-2013 36 6   Download