Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method

2017 ◽  
Vol 181 ◽  
pp. 153-163 ◽  
Author(s):  
Christina Susan Abraham ◽  
Johanan Christian Prasana ◽  
S. Muthu
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Docking Studies ◽  
Functional Method ◽  
Quantum Mechanical

scholarly journals Wetting under Electromagnetic Resonance Irradiation

2018 ◽  
Vol 63 (2) ◽  
pp. 150
Author(s):  
V. M. Myhal ◽  
O. V. Derzhko
Keyword(s):  
Surface Tension ◽  
Density Functional ◽  
Thermodynamic Potential ◽  
Density Functional Method ◽  
Functional Method ◽  
Quantum Mechanical ◽  
Mechanical Perturbation ◽  
Electromagnetic Resonance ◽  
Solid Liquid ◽  
Young Equation

The influence of the resonance electromagnetic irradiation on the wetting of a solid surface by liquid has been discussed. A simple model of a fluid consisting of two-level atoms, for which changes in their interaction due to a resonance irradiation can be found in the framework of the quantum-mechanical perturbation theory is considered, and the corresponding functional for the grand thermodynamic potential is found. The density functional method is used to calculate the surface tension at the liquid–vapor, solid–liquid, and solid–vapor interfaces, and the Young equation is applied to determine the wetting angle. It is shown that the resonance irradiation can significantly increase the latter parameter.

Computer Simulation of an Synthetic Ultraviolet Absorbent in the Interface of DMB and DMF

2010 ◽  
Vol 146-147 ◽  
pp. 966-971
Author(s):  
Qi Hua Jiang ◽  
Hai Dong Zhang ◽  
Bin Xiang ◽  
Hai Yun He ◽  
Ping Deng
Keyword(s):  
Computer Simulation ◽  
Computer Simulations ◽  
Density Functional ◽  
Density Functional Method ◽  
Mean Field ◽  
Functional Method ◽  
Dynamic Density ◽  
Interface Phase ◽  
Simulation Results

This work studies the aggregation of an synthetic ultraviolet absorbent, named 2-hydroxy-4-perfluoroheptanoate-benzophenone (HPFHBP), in the interface between two solvents which can not completely dissolve each other. The aggregation is studied by computer simulations based on a dynamic density functional method and mean-field interactions, which are implemented in the MesoDyn module and Blend module of Material Studios. The simulation results show that the synthetic ultraviolet absorbent diffuse to the interface phase and the concentration in the interface phase is greater than it in the solvents phase.

A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Localized States ◽  
Experimental Accuracy ◽  
Functional Theory ◽  
New Approach ◽  
The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

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