Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between NH[sub 4][sup +](NH[sub 3])[sub 2] and NH[sub 3]

2004 ◽  
Vol 121 (22) ◽  
pp. 11098 ◽  
Author(s):  
Yusuke Yamauchi ◽  
Hiromi Nakai ◽  
Yoshiki Okada
Keyword(s):  
Molecular Dynamics ◽  
Fourier Transform ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Short Time Fourier Transform ◽  
Short Time

scholarly journals Vibrational energy redistribution in crystalline nitromethane simulated by ab initio molecular dynamics

RSC Advances ◽  
2021 ◽  
Vol 11 (16) ◽  
pp. 9557-9567
Author(s):  
Meilin Lu ◽  
Zhaoyang Zheng ◽  
Gangbei Zhu ◽  
Yuxiao Wang ◽  
Yanqiang Yang
Keyword(s):  
Molecular Dynamics ◽  
Fourier Transform ◽  
Ab Initio ◽  
Vibrational Energy ◽  
Ab Initio Molecular Dynamics ◽  
Short Time Fourier Transform ◽  
Energy Redistribution ◽  
Mode Decomposition ◽  
Dynamics Simulations ◽  
Short Time

Ab initio molecular dynamics simulations (AIMD) are systematically performed to study the Vibrational Energy Redistribution (VER) in solid nitromethane (NM) by combining normal mode decomposition and short-time Fourier transform technique.

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