Synthesis, Density Functional Theory study, molecular dynamics simulation and anti-corrosion performance of two benzidine Schiff bases

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130224 ◽

2021 ◽

pp. 130224

Author(s):

Abdelghani Madani ◽

Lakhdar Sibous ◽

Abdelkader Hellal ◽

Ilhem Kaabi ◽

Embarek Bentouhami

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Schiff Bases ◽

Density Functional ◽

Dynamics Simulation ◽

Density Functional Theory Study ◽

Corrosion Performance ◽

Functional Theory

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The effect of the degree of substitution on the solubility of cellulose acetoacetates in water: A molecular dynamics simulation and density functional theory study

Carbohydrate Research ◽

10.1016/j.carres.2020.108134 ◽

2020 ◽

Vol 496 ◽

pp. 108134

Author(s):

Wei Wu ◽

Yang Yang ◽

Bijia Wang ◽

Liduo Rong ◽

Hong Xu ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Degree Of Substitution ◽

Dynamics Simulation ◽

Density Functional Theory Study ◽

Functional Theory

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Effect of Ca2+,Mg2+, Ba2+ and Sr2+ cations on calcium carbonate scaling formation in oil-gas well:based on density functional theory study and molecular dynamics simulation

Journal of Crystal Growth ◽

10.1016/j.jcrysgro.2021.126089 ◽

2021 ◽

pp. 126089

Author(s):

Jianyi Liu ◽

Fei Zhou ◽

Qianqian Dai ◽

Hengjiao Gao

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Calcium Carbonate ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oil Gas

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The investigation of the G-quadruplex aptamer selectivity to Pb2+ ion: a joint molecular dynamics simulation and density functional theory study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1664933 ◽

2019 ◽

Vol 38 (12) ◽

pp. 3659-3675 ◽

Cited By ~ 3

Author(s):

Zahra Khoshbin ◽

Mohammad Reza Housaindokht ◽

Mohammad Izadyar ◽

Mohammad Reza Bozorgmehr ◽

Asma Verdian

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Density Functional Theory Study ◽

Functional Theory ◽

G Quadruplex

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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 Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Functional Theory

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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 ◽

Density Functional Theory ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Mass Action ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Mass Action Kinetics

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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 Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory

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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 Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Silica Surfaces

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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 ◽

Density Functional Theory ◽

Schiff Base ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Experimental Density ◽

Hcl Medium

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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 ◽

Density Functional Theory ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Density Functional ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Functional Theory

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Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5132879 ◽

2020 ◽

Vol 152 (2) ◽

pp. 024119 ◽

Cited By ~ 1

Author(s):

Noriyuki Minezawa ◽

Takahito Nakajima

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Time Dependent ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Functional Theory ◽

Surface Hopping ◽

Dependent Density

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