scholarly journals Memory effects in nonadiabatic molecular dynamics at metal surfaces

2010 ◽  
Vol 133 (13) ◽  
pp. 134109 ◽  
Author(s):  
Thomas Olsen ◽  
Jakob Schiøtz
Keyword(s):  
Molecular Dynamics ◽  
Metal Surfaces ◽  
Memory Effects ◽  
Nonadiabatic Molecular Dynamics

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

2021 ◽  
Vol 23 (9) ◽  
pp. 5236-5243
Author(s):  
Ying Hu ◽  
Chao Xu ◽  
Linfeng Ye ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Surface Hopping ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

scholarly journals Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics

2020 ◽  
Vol 2 (4) ◽  
Author(s):  
R. A. Davis ◽  
W. A. Angermeier ◽  
R. K. T. Hermsmeier ◽  
T. G. White
Keyword(s):  
Molecular Dynamics ◽  
Ionized Plasmas ◽  
Nonadiabatic Molecular Dynamics

Synthesis, Crystallization, Structure Memory Effects, and Molecular Dynamics of Biobased and Renewable Poly(n-alkylene succinate)s with n from 2 to 10

2021 ◽  
Vol 54 (3) ◽  
pp. 1106-1119 ◽  
Author(s):  
Panagiotis A. Klonos ◽  
Lazaros Papadopoulos ◽  
Maria Kasimatis ◽  
Hermis Iatrou ◽  
Apostolos Kyritsis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Memory Effects ◽  
Crystallization Structure
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