Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

2012 ◽  
Vol 4 (1) ◽  
pp. 83-87 ◽  
Author(s):  
Marialore Sulpizi ◽  
Mathieu Salanne ◽  
Michiel Sprik ◽  
Marie-Pierre Gaigeot
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Sum Frequency Generation ◽  
Functional Theory ◽  
Vapor Interface ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Dynamics Simulations

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

The study of polythiophene/water interfaces by sum-frequency generation spectroscopy and molecular dynamics simulations

2015 ◽  
Vol 3 (31) ◽  
pp. 6429-6438 ◽  
Author(s):  
S. Bellani ◽  
M. Porro ◽  
C. Caddeo ◽  
M. I. Saba ◽  
P. B. Miranda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Orientation ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Frequency Generation ◽  
Dynamics Simulations

Polythiophene/water interfaces are investigated by sum frequency generation spectroscopy and molecular dynamics simulations, showing a preferential edge-on molecular orientation.

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