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7.639  Articles
1 of 765 pages  |  10  records  |  more records»
This report presents the N–H and O–H bond dissociation energies (BDEs) and enthalpies (BDEts) of 27 para-substituted anilines and phenols using Density Functional Theory (DFT) with functional wB97X-D and basis set 6-31G**. The computed BDEs/ BDEts show a ... see more

Structure Activity Relationship (SAR) technique between the theoretical parameters and antioxidant activities of isoeugenol, eugenol, vanillin and their derivatives as Mannich reaction products, have been analyzed. Antioxidant activities were examined by ... see more

The model is proposed for describing a real water molecule by its two-dimensional analog, namely, the virtual molecule (VM). The proposed VM model provides the condition of coincidence between the fundamental eigenfrequencies of the real molecule and its ... see more

Methane hydrate formation and dissociation kinetics were investigated in seawater-saturated consolidated Ottawa sand-pack under sub-seafloor conditions to study the influence of effective pressure on formation and dissociation kinetics. To simulate a sub-... see more

This research aims to calculate energetics parameters, hydrogen bonding, characteristics local hydration, and proton transfer in phosphorylated nata de coco (NDCF) membrane using ab initio method. The minimum energy structure of NDCF membranes and the add... see more

Cellulose is abundant in nature, with the advantages of low-cost, biodegradable and biocompatible, low density and high strength. However, the development and application of cellulose has been lagging behind its potential due to its unique properties. Cel... see more

The bond dissociation energy (BDE) of the weakest bonds in 33 explosives were calculated and analyzed using the B3LYP method with the 6-311++G** basis set. A comparison between BDE and the impact sensitivity H50 showed that cleavage of the weakest bo... see more

The actuality has been revealed of the necessity to attract the gas hydrate depos- its of the Black Sea into industrial development as an alternative to traditional gas fields. This should be preceded by the identification and synthesis of geological and ... see more

Introduction: Alzheimer’s disease (AD) is a chronic neurodegenerative disorder, which affects approximately 10% of the population aged 65 and 40% of people over the age 80. Currently, AD is on the list of diseases with no effective treatment. Thus, the st... see more

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