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32.677  Articles
1 of 3.269 pages  |  10  records  |  more records»
Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevant region was treated by ab initio calculation at Hartree-Fock leve... see more

We have examined the catalytic role of H2O molecules in the oxidation of CH3OH in water by quantum chemical simulations. A CH3OH is decomposed into molecules, a formaldehyde and an H2, in water, while it is converted into radicals in a gas phase reaction ... see more

The level of development of modern nuclear technologies forms a request for the development of new branches of science. At the same time, chemical dosimetry methods are also being improved [1, 2]. The essence of such methods consists in the quantitat... see more

The role of the structural modification of 1,4-benzodiazepine systems with dialkylamino groups previously used successfully for a number of important derivatives possessing a complex of specific biological properties has been noted. This paper significant... see more

The computational study was carried out to understand the anti-corrosion properties of Croweacin, a major chemical component of two essential oils of Ammi visnaga (L.) Lam collected from northern Morocco in 2016 (EO16) and 2018 (EO18) against brass corros... see more

We describe a way to obtain a two-dimensional quasiperiodic tiling with eight-fold symmetry using cold atoms. One can obtain a series of such optical tilings, related by scale transformations, for a series of specific values of the chemical potential of t... see more

Aim. To compare the mechanism of the epoxidation reaction of terpenes Geraniol and Limonene with peracetic acid and perbenzoic acid based on the quantum chemical study.Materials and methods. For the calculation the density functional theory (approximation... see more

Aim. To study the kinetics of the epoxidation reaction for eugenol and isoeugenol with perbenzoic acid, carry out the comparative quantum chemical study of the epoxidation reaction mechanism of eugenol and isoeugenol isomers (2-cis and 2-trans) with perac... see more

The essential oil of Santolina pectinata aerial parts (SP oil) was extracted by hydrodistillation and analyzed by Gas Chromatography (GC) and Gas Chromatography-Mass Spectrometry (GC/MS). 34 components were identified, accounting 59.4% of the total oil, w... see more

1 of 3.269 pages  |  10  records  |  more records»