Solvent Effects for the Hydrolysis Reaction of Dibenzyl ether in Supercritical Water: A Combined Density Functional Theory and Molecular Dynamics Simulation Study

Supercritical Water ◽

Simulation Study ◽

Solvent Effects ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Dibenzyl Ether

Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion inhibitor

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2014.10.035 ◽

2015 ◽

Vol 66 ◽

pp. 332-341 ◽

Cited By ~ 182

Author(s):

Sourav Kr. Saha ◽

Pritam Ghosh ◽

Abhiram Hens ◽

Naresh Chandra Murmu ◽

Priyabrata Banerjee

Keyword(s):

Molecular Dynamics ◽

Schiff Base ◽

Mild Steel ◽

Simulation Study ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Inhibition Performance

Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2020.11.068 ◽

2020 ◽

Author(s):

Gagus Ketut Sunnardianto ◽

George Bokas ◽

Abdelrahman Hussein ◽

Carey Walters ◽

Othonas A. Moultos ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Storage ◽

Simulation Study ◽

Density Functional ◽

Mechanical Stability ◽

Dynamics Simulation ◽

Functional Theory ◽

Defective Graphene

Comparative study of Aln−1X (n=1–9 and 13, X=Li, Al and Sb) clusters: density functional theory based molecular dynamics simulation study

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00544-3 ◽

2000 ◽

Vol 323 (5-6) ◽

pp. 393-399 ◽

Cited By ~ 2

Author(s):

C Majumder ◽

S.K Kulshreshtha

Keyword(s):

Molecular Dynamics ◽

Comparative Study ◽

Simulation Study ◽

Density Functional ◽

Dynamics Simulation ◽

Density functional theory based molecular dynamics simulation study on the bulk modulus of multi-shell fullerenes

Physica B Condensed Matter ◽

10.1016/j.physb.2013.04.047 ◽

2013 ◽

Vol 423 ◽

pp. 1-5 ◽

Cited By ~ 10

Author(s):

M. Ghorbanzadeh Ahangari ◽

A. Fereidoon ◽

M. Darvish Ganji ◽

N. Sharifi

Keyword(s):

Molecular Dynamics ◽

Bulk Modulus ◽

Simulation Study ◽

Density Functional ◽

Dynamics Simulation ◽

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 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

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

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

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 ◽