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

Silvio Osella; Andrea Minoia; David Beljonne

doi:10.1021/acs.jpcc.6b00393

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 ◽

Cited By ~ 13

Author(s):

Silvio Osella ◽

Andrea Minoia ◽

David Beljonne

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

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 ◽

Cited By ~ 5

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

Download Full-text

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 ◽

Cited By ~ 5

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

Download Full-text

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 ◽

Cited By ~ 1

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

Download Full-text

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 ◽

Cited By ~ 4

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 ◽

Insight Into

Download Full-text

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 ◽

Cited By ~ 2

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

Download Full-text

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 ◽

Cited By ~ 7

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

Download Full-text

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 ◽

Cited By ~ 14

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

Download Full-text

Nuclear Magnetic Shielding of the113Cd(II) Ion in Aqua Solution: A Combined Molecular Dynamics/Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp802238f ◽

2008 ◽

Vol 112 (36) ◽

pp. 11347-11352 ◽

Cited By ~ 5

Author(s):

Xin Li ◽

Zilvinas Rinkevicius ◽

Yaoquan Tu ◽

He Tian ◽

Hans Ågren

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Magnetic Shielding ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nuclear Magnetic

Download Full-text

Molecular Dynamics and Density Functional Theory Study on Corrosion Inhibitory Action of Three Substituted Pyrazine Derivatives on Steel Surface

Canadian Chemical Transactions ◽

10.13179/canchemtrans.2014.02.04.0137 ◽

2014 ◽

pp. 489-503 ◽

Cited By ~ 1

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Inhibitory Action ◽

Steel Surface ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

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

Download Full-text