Fluoroethylene Carbonate as a Directing Agent in Amorphous Silicon Anodes: Electrolyte Interface Structure Probed by Sum Frequency Vibrational Spectroscopy and Ab Initio Molecular Dynamics

Nano Letters ◽  
2018 ◽  
Vol 18 (2) ◽  
pp. 1145-1151 ◽  
Author(s):  
Yonatan Horowitz ◽  
Hui-Ling Han ◽  
Fernando A. Soto ◽  
Walter T. Ralston ◽  
Perla B. Balbuena ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Vibrational Spectroscopy ◽  
Interface Structure ◽  
Ab Initio Molecular Dynamics ◽  
Sum Frequency ◽  
Silicon Anodes ◽  
Electrolyte Interface ◽  
Fluoroethylene Carbonate

scholarly journals Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

2019 ◽  
Vol 10 (16) ◽  
pp. 4577-4586 ◽  
Author(s):  
Boris V. Merinov ◽  
Sergey V. Zybin ◽  
Saber Naserifar ◽  
Sergey Morozov ◽  
Julius Oppenheim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Interface Structure ◽  
Liquid System ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Vibrations of Bioionic Liquids by Ab Initio Molecular Dynamics and Vibrational Spectroscopy

2014 ◽  
Vol 118 (51) ◽  
pp. 12229-12240 ◽  
Author(s):  
Luana Tanzi ◽  
Paola Benassi ◽  
Michele Nardone ◽  
Fabio Ramondo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Ab Initio Molecular Dynamics

Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics Simulations

2019 ◽  
Vol 15 (8) ◽  
pp. 4615-4622 ◽  
Author(s):  
Carlos Bistafa ◽  
Yukichi Kitamura ◽  
Marilia T. C. Martins-Costa ◽  
Masataka Nagaoka ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectroscopy ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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