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2.773  Articles
1 of 278 pages  |  10  records  |  more records»
The ability to predict the redox properties is an important tool for study electron transfer processes occurring in the gas-phase (atmospheric chemistry) or in the condensed phase (electrochemistry, biochemistry). MPWB1K/6-31+G(d) and MPWB1K/tzvp theoreti... see more

The structures of the row of amides of saturated hydrocarbons were investigated. The amides of C1-C5 row were investigated. The equilibrium geometries of molecules were identified. The total electronic energies were computed at SCF, MP2 and PM3 levels of ... see more

This work investigates computationally the spectroscopic and thermodynamics properties of the perylene molecule (C20H12) in the gas phase by utilizing a semi-empirical method [Hyper Chem8.0 and WinMopac7.0] programs, via (MNDO-PM3). This method is providi... see more

Within the framework of the model of the nonlocal thermoelastic peak of low-energy ion, the formation of intrinsic stress in a carbon coating deposited from the vacuum arc plasma in the argon atmosphere is theoretically studied. It is shown that the flow ... see more

 Received: 26.12.2019Revised: 17.01.2020Accepted: 27.02.2020

Laccase of Polyporus sp. S133 was able to oxidize most of the 3 different rings amount polycyclic aromatic hydrocarbons (PAHs) tested. Phenanthrene was removed by 89% followed by chrysene and benzo[a]pyrene which were oxidized by 66 and 55%, respectively.... see more

Adsorption of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) on (001) surface of a-quartzwas studiedat the M05/tzvp level using cluster approximation. Hydrogen bonds between nitramines and silica s... see more

The cluster approximation was applied at M05/tzvp level to model adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on (001) surface of a-quartz. Structures of the obtained CL-20–silica complexes confirm close to parallel ori... see more

Electrochemical characteristics of deposition and dissolution of indium in sulfate solutions using the method of cyclic voltammetry were determined. The effect of the polarization of the interval and scan rate at electrochemical reactions which occur in t... see more

1 of 278 pages  |  10  records  |  more records»