Electric Field Effect of Helical Peptide Dipole in Self-Assembled Monolayers on Electronic Structure of Oligo(Phenyleneethynylene)

2010 ◽  
Vol 114 (10) ◽  
pp. 4669-4674 ◽  
Author(s):  
Hidenori Nakayama ◽  
Tomoyuki Morita ◽  
Shunsaku Kimura
Keyword(s):  
Electronic Structure ◽  
Electric Field ◽  
Field Effect ◽  
Self Assembled Monolayers ◽  
Electric Field Effect ◽  
Helical Peptide ◽  
Assembled Monolayers ◽  
Self Assembled

Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces

2019 ◽  
Vol 21 (42) ◽  
pp. 23320-23328 ◽  
Author(s):  
Juganta K. Roy ◽  
Erick S. Vasquez ◽  
Henry P. Pinto ◽  
Swati Kumari ◽  
Keisha B. Walters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Experimental Approach ◽  
Molecular Organization ◽  
Self Assembled Monolayers ◽  
Density Functionals ◽  
Gold Surfaces ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular organization dictates phases, stability and subsequent electronic structure of self-assembled monolayers. With appropriate density functionals, ab initio molecular dynamics (AIMD) simulations predicted and elucidated experimental orientations.

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