Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion

2016 ◽  
Vol 80 ◽  
pp. 82-90 ◽  
Author(s):  
I.B. Obot ◽  
Savaş Kaya ◽  
Cemal Kaya ◽  
Burak Tüzün
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Schiff Bases ◽  
Density Functional ◽  
Steel Corrosion ◽  
Functional Theory ◽  
Dft Modeling ◽  
Inhibition Performance

Structure of fully asymmetric mixed electrolytes around a charged nanoparticle: a density functional and simulation investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 25006-25013 ◽  
Author(s):  
Chandra N. Patra
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Systematic Study ◽  
Density Functional ◽  
Charge Asymmetry ◽  
Mixed Electrolytes ◽  
Functional Theory ◽  
Arbitrary Size

A systematic study on the structure of mixed electrolytes with arbitrary size and charge asymmetry around a charged nanoparticle is carried out using density functional theory and Monte Carlo simulation.

Spin and Orbital Magnetisms of NiFe Compound: Density Functional Theory Study and Monte Carlo Simulation

2018 ◽  
Vol 35 (3) ◽  
pp. 036401 ◽  
Author(s):  
R. Masrour ◽  
A. Jabar ◽  
E. K. Hlil ◽  
M. Hamedoun ◽  
A. Benyoussef ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document