The ketoenamine-enolimine tautometic equilibrium has been studied by the analysis of aromaticity and electron-topological parameters. The influence of substituents on the energy of the transition state and of the tautomeric forms has been investigated for different positions of chelate chain. The quantum theory of atoms in molecules method (QTAIM) has been applied to study changes in the electr...

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus a...

Non-equilibrium plasma demonstrates great potential to control ultra-lean, ultra-fast, low-temperature flames and to become an extremely promising technology for a wide range of applications, including aviation gas turbine engines, piston engines, RAMjets, SCRAMjets and detonation initiation for pulsed detonation engines. The analysis of discharge processes shows that the discharge energy can b...

Microbially mediated terminal electron accepting processes (TEAPs) to a large extent control the fate of redox reactive elements and associated reactions in anoxic soils, sediments, and aquifers. This review focuses on thermodynamic controls and regulation of H2-dependent TEAPs, case studies illustrating this concept, and the quantitative description of thermodynamic controls in modeling. Other...

The electron transport through ultra-scaled amorphous phase change material (PCM) GeTe is investigated by using ab initio molecular dynamics, density functional theory, and non-equilibrium Green’s function, and the inelastic electron–phonon scattering is accounted for by using the Born approximation. It is shown that, in ultra-scaled PCM device with 6 nm channel length, <4 % of the energy carri...

We study the relaxation of a non-equilibrium carrier distribution under the influence of the electron-electron interaction in the presence of disorder. Based on the Anderson model, our Hamiltonian is composed from a single particle part including the disorder and a two-particle part accounting for the Coulomb interaction. We apply the equation-of-motion approach for the density matrix, which pr...

According to the increasing development of the mankind, social and technology activities in the earth, various industry is in a state of uncontrolled growth. In the present study, magnetite/nickel oxide mixed metal oxide nanoparticles (FNMMO NPs) were prepared by a simple method assisted by ultrasonic waves and applied as a novel adsorbent to dispose of dye wastewater. The morphology and chemic...

The Warm-Hot Intergalactic Medium (WHIM) is thought to contribute about 40 − 50 % to the baryonic budget at the present evolution stage of the universe. The observed large scale structure is likely to be due to gravitational growth of density fluctuations in the post-inflation era. The evolving cosmic web is governed by non-linear gravitational growth of the initially weak density fluctuations ...

in accordance with the iranian government intention toward two step forward elimination of energy subsidies policy in coming years, we focus in this study on the extent by which the corresponding raising costs will be distributed across the livestock sector and how they affected food security. for this purpose, scenario of increasing energy prices and improving productivity at vertical and hori...

An old classical one-particle helix model for optical activity, first proposed by Drude, is reconsidered here. The quantum Drude model is very instructive because the optical activity can be calculated analytically without further approximations apart from the Rosenfeld long wavelength approximation. While it was generally believed that this model, when treated correctly, is optically inactive,...