Concepedia

Towards Understanding the Anticorrosive Mechanism of Novel Surfactant Based on Mentha pulegium Oil as Eco-friendly Bio-source of Mild Steel in Acid Medium: a Combined DFT and Molecular Dynamics Investigation

A. Bouoidina, F. El-Hajjaji, Mohammed Elalaoui Belghiti, Abderrahmane Elmelouky, Mustapha Taleb, Abdelfattah Abdellaoui, B. Hammouti, I.B. Obot

Chemical Research in Chinese Universities · 2019 · 37 citations · 49 references

DOI

Concepts

References

49

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Equation of State Calculations by Fast Computing Machines

N. Metropolis, Arianna W. Rosenbluth, M. N. Rosenbluth et al. · The Journal of Chemical Physics · 1953 · 37.1K citations

, , +9

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

, , +12

Ground states of molecules. 38. The MNDO method. Approximations and parameters

Michael J. S. Dewar, Walter Thiel · Journal of the American Chemical Society · 1977 · 5.1K citations

, , +5

<i>Understanding Molecular Simulation: From Algorithms to Applications</i>

Daan Frenkel, Berend Smit, Mark A. Ratner · Physics Today · 1997 · 5.1K citations

, , +17