Generation of [1,2-(CH2)2C5Me3MC5Me4CH2-1′]3+ (M=Ru, Os) trications and determination of their structures by comparing NMR-spectra with density-functional method calculations

2002 ◽  
Vol 645 (1-2) ◽  
pp. 87-93 ◽  
Author(s):  
Yurii A Borisov ◽  
Margarita I Rybinskaya ◽  
Yurii S Nekrasov ◽  
Arkadii Z Kreindlin ◽  
Alla A Kamyshova ◽  
...  
Keyword(s):  
Density Functional ◽  
Nmr Spectra ◽  
Density Functional Method ◽  
Functional Method

scholarly journals Density functional theory calculation of lipophilicity for organophosphate type pesticides

2017 ◽  
Vol 82 (12) ◽  
pp. 1369-1378 ◽  
Author(s):  
Filip Vlahovic ◽  
Sasa Ivanovic ◽  
Matija Zlatar ◽  
Maja Gruden
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Density Functional Method ◽  
Functional Method ◽  
The Body ◽  
Solvation Model ◽  
Functional Theory ◽  
The Many ◽  
Theory Calculation

Density functional method with continuum solvation model is used for calculation of partition coefficient logKOW and determination of lipophilicity of 22 most frequently used organophosphate type pesticides. Excellent agreement with experimental data is obtained using three different density functional approximations (one local, one general gradient and one hybrid), and our result highlights DFT as a reliable and trustworthy method for calculation and of lipophilicity for this important class of molecules. Furthermore, calculated lipophilicity results are associated with experimentally determined LD50 and LC50 values, showing that the most toxic pesticides are these with transient characteristics (medium lipophilicity), although this concussion must be taken with a caution due to the many factors influencing the ingestion and action of a certain substance in the body beside lipophilicity.

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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