Revisiting the structural pattern and the stability of (H2O)20 clusters using the dispersion corrected density functional method

2015 ◽  
Vol 626 ◽  
pp. 39-42 ◽  
Author(s):  
V. Shilpi ◽  
Surinder Pal Kaur ◽  
C.N. Ramachandran
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Structural Pattern ◽  
The Stability

scholarly journals Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structures of 1,2,3-triazoles derived from 5-chloroisatin

2017 ◽  
Vol 5 (2) ◽  
pp. 91
Author(s):  
Zineb Tribak ◽  
Mohammed Skalli ◽  
Omar Senhaji ◽  
Youssef Kandri Rodi
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Molecular Structures ◽  
Basis Set ◽  
Dipolar Cycloaddition ◽  
Nmr Characterization ◽  
The Stability ◽  
Experimental Findings ◽  
Good Agreement

This work deals about the synthesis, NMR characterization and the density functional method (B3LYP) with the 6-31G basis set of 1, 3-dipolar cycloaddition reactions between the two azides as dipoles and propargylchloroisatin as dipolarophile. Furthermore, DFT calculations were used to study the nucleophile–electrophile interactions of the azides and dipolarophile and also the stability between the regioisomers comparing their energy. Our calculations are in a good agreement with the experimental findings.

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.

scholarly journals Density-functional method for nonequilibrium electron transport

2002 ◽  
Vol 65 (16) ◽  
Author(s):  
Mads Brandbyge ◽  
José-Luis Mozos ◽  
Pablo Ordejón ◽  
Jeremy Taylor ◽  
Kurt Stokbro
Keyword(s):  
Electron Transport ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Nonequilibrium Electron
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