Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance

Corrosion Science ◽

10.1016/j.corsci.2008.04.021 ◽

2008 ◽

Vol 50 (7) ◽

pp. 2021-2029 ◽

Author(s):

Shuwei Xia ◽

Meng Qiu ◽

Liangmin Yu ◽

Fuguo Liu ◽

Haizhou Zhao

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Imidazoline Derivatives ◽

Inhibition Performance

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The role of citric acid and ascorbic acid in morphology control of palladium nanocrystals: A molecular dynamics and density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2016.07.019 ◽

2016 ◽

Vol 659 ◽

pp. 159-163 ◽

Author(s):

Jeffrey Yue ◽

Zheng Du ◽

Minhua Shao

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ascorbic Acid ◽

Citric Acid ◽

Density Functional ◽

Morphology Control ◽

Density Functional Theory Study ◽

Functional Theory

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Novel fluorescent antifolates that target folate receptors α and β: Molecular dynamics and density functional theory study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.07.011 ◽

2018 ◽

Vol 85 ◽

pp. 40-47 ◽

Author(s):

Cuihong Wang ◽

Yue Jiang ◽

Meiling Zhang ◽

Xuening Fei ◽

Yingchun Gu

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Folate Receptors

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Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Fuel ◽

10.1016/j.fuel.2020.117885 ◽

2020 ◽

Vol 275 ◽

pp. 117885 ◽

Author(s):

Liyong Xin ◽

Chao Liu ◽

Yang Liu ◽

Erguang Huo ◽

Qibin Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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Theoretical studies on the corrosion inhibition performance of three amine derivatives on carbon steel: Molecular dynamics simulation and density functional theory approaches

Journal of the Taiwan Institute of Chemical Engineers ◽

10.1016/j.jtice.2016.02.010 ◽

2016 ◽

Vol 62 ◽

pp. 313-321 ◽

Author(s):

Mehdi Shahraki ◽

Maryam Dehdab ◽

Shirin Elmi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Carbon Steel ◽

Corrosion Inhibition ◽

Density Functional ◽

Dynamics Simulation ◽

Theoretical Studies ◽

Functional Theory ◽

Inhibition Performance

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Insight into the Relationship between Viscosity and Hydrogen Bond of a Series of Imidazolium Ionic Liquids: A Molecular Dynamics and Density Functional Theory Study

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.9b02535 ◽

2019 ◽

Vol 58 (40) ◽

pp. 18848-18854 ◽

Author(s):

Kun Jiang ◽

Lei Liu ◽

Xiaomin Liu ◽

Xiaochun Zhang ◽

Suojiang Zhang

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Hydrogen Bond ◽

Ionic Liquids ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Imidazolium Ionic Liquids ◽

The Relationship ◽

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Hydrogen and deuterium adsorption on uranium decorated graphene nanosheets: A combined molecular dynamics and density functional theory study

Current Applied Physics ◽

10.1016/j.cap.2019.02.011 ◽

2019 ◽

Vol 19 (4) ◽

pp. 536-541 ◽

Author(s):

Zahra Ghalami ◽

Vanik Ghoulipour ◽

Alireza Khanchi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Graphene Nanosheets ◽

Density Functional Theory Study ◽

Functional Theory

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An ab Initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates

Inorganic Chemistry ◽

10.1021/ic0608391 ◽

2006 ◽

Vol 45 (18) ◽

pp. 7464-7479 ◽

Author(s):

Nicholas J. Mosey ◽

Tom K. Woo

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Density Functional Theory Study ◽

Functional Theory

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Underpotential deposition of hydrogen on Pt(111): a combined direct molecular dynamics/density functional theory study

Molecular Simulation ◽

10.1080/08927020802178591 ◽

2008 ◽

Vol 34 (10-15) ◽

pp. 1065-1072 ◽

Author(s):

Juan J. Mateo ◽

Donald A. Tryk ◽

Carlos R. Cabrera ◽

Yasuyuki Ishikawa

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Underpotential Deposition ◽

Density Functional Theory Study ◽

Functional Theory

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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 ◽

Author(s):

Sourav Kr. Saha ◽

Pritam Ghosh ◽

Abhiram Hens ◽

Naresh Chandra Murmu ◽

Priyabrata Banerjee

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Schiff Base ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Inhibition Performance

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Combined Molecular Dynamics and Density Functional Theory Study of Azobenzene–Graphene Interfaces

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b00393 ◽

2016 ◽

Vol 120 (12) ◽

pp. 6651-6658 ◽

Author(s):

Silvio Osella ◽

Andrea Minoia ◽

David Beljonne

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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