A comparative density functional theory and molecular dynamics simulation studies of the corrosion inhibitory action of two novel N-heterocyclic organic compounds along with a few others over steel surface

Organic Compounds ◽

Density Functional ◽

Inhibitory Action ◽

Steel Surface ◽

Dynamics Simulation ◽

Simulation Studies ◽

Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1674695 ◽

2019 ◽

Vol 38 (14) ◽

pp. 4325-4335 ◽

Cited By ~ 6

Author(s):

Sathishkumar Chinnasamy ◽

Gurudeeban Selvaraj ◽

Aman Chandra Kaushik ◽

Satyavani Kaliamurthi ◽

Selvaraj Chandrabose ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Density Functional ◽

Mass Action ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Mass Action Kinetics

A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies

Portugaliae Electrochimica Acta ◽

10.4152/pea.2021390504 ◽

2021 ◽

Vol 39 (5) ◽

pp. 349-379

Author(s):

I Kaabi ◽

T Douadi ◽

D Daoud ◽

S Amamra ◽

S Chafaa

Keyword(s):

Molecular Dynamics ◽

Schiff Base ◽

Density Functional ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Experimental Density ◽

Hcl Medium

Density Functional Theory and Molecular Dynamics Simulation Studies of Bio-based Fatty Hydrazide-Corrosion Inhibitors on Fe (110) in Acidic Media

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.118321 ◽

2021 ◽

pp. 118321

Author(s):

Najihah Mazlan ◽

Khairulazhar Jumbri ◽

Mohd Azlan Kassim ◽

Roswanira Abdul Wahab ◽

Mohd Basyaruddin Abdul Rahman

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Simulation Studies ◽

Acidic Media ◽

Effect of stereochemical conformation into the corrosion inhibitive behaviour of double azomethine based Schiff bases on mild steel surface in 1 mol L−1 HCl medium: An experimental, density functional theory and molecular dynamics simulation study

Corrosion Science ◽

10.1016/j.corsci.2018.10.002 ◽

2019 ◽

Vol 146 ◽

pp. 134-151 ◽

Cited By ~ 82

Author(s):

Manilal Murmu ◽

Sourav Kr. Saha ◽

Naresh Chandra Murmu ◽

Priyabrata Banerjee

Keyword(s):

Molecular Dynamics ◽

Mild Steel ◽

Density Functional ◽

Steel Surface ◽

Dynamics Simulation ◽

Functional Theory ◽

Experimental Density ◽

Hcl Medium

Molecular level insights for the corrosion inhibition effectiveness of three amine derivatives on the carbon steel surface in the adverse medium: A combined density functional theory and molecular dynamics simulation study

Surfaces and Interfaces ◽

10.1016/j.surfin.2017.11.007 ◽

2018 ◽

Vol 10 ◽

pp. 65-73 ◽

Cited By ~ 24

Author(s):

Sourav Kr. Saha ◽

Manilal Murmu ◽

Naresh Chandra Murmu ◽

I.B. Obot ◽

Priyabrata Banerjee

Keyword(s):

Molecular Dynamics ◽

Carbon Steel ◽

Density Functional ◽

Steel Surface ◽

Molecular Level ◽

Dynamics Simulation ◽

Functional Theory ◽

Carbon Steel Surface

Understanding Inhibition of Steel Corrosion by Some Potent Triazole Derivatives of Pyrimidine through Density Functional Theory and Molecular Dynamics Simulation Studies

Journal of the Turkish Chemical Society Section A Chemistry ◽

10.18596/jotcsa.446084 ◽

2019 ◽

pp. 455-466

Author(s):

Abdullahi Bello ◽

Adamu Uzairu ◽

Gideon Adamu Shallangwa

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Steel Corrosion ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Triazole Derivatives ◽

Derivatives Of

Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation

Corrosion Inhibitors ◽

10.5772/intechopen.84126 ◽

2019 ◽

Cited By ~ 1

Author(s):

Ambrish Singh ◽

Kashif R. Ansari ◽

Mumtaz A. Quraishi ◽

Yuanhua Lin

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Molecular dynamics simulation of formamide in water using density functional theory and classical potentials

The Journal of Chemical Physics ◽

10.1063/1.479299 ◽

1999 ◽

Vol 111 (3) ◽

pp. 1117-1125 ◽

Cited By ~ 32

Author(s):

S. Chalmet ◽

M. F. Ruiz-López

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Dynamics Simulation ◽

Density Functional Theory and Molecular Dynamics Simulation of Poly(dimethylsiloxane) Melts near Silica Surfaces

Macromolecules ◽

10.1021/ma051001k ◽

2005 ◽

Vol 38 (20) ◽

pp. 8562-8573 ◽

Cited By ~ 5

Author(s):

Shyamal K. Nath ◽

Amalie L. Frischknecht ◽

John G. Curro ◽

John D. McCoy

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Silica Surfaces

Efficient Free-Energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation

Chemistry Letters ◽

10.1246/cl.210132 ◽

2021 ◽

Author(s):

Tatsuya Joutsuka ◽

Koji Ando

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Proton Transfer ◽

Density Functional ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽