scholarly journals Nonadiabatic molecular dynamics analysis of hybrid Dion–Jacobson 2D leads iodide perovskites

2021 ◽  
Vol 119 (20) ◽  
pp. 201102
Author(s):  
Ying Wang ◽  
Laurent Pedesseau ◽  
Claudine Katan ◽  
Jacky Even ◽  
Oleg V. Prezhdo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dynamics Analysis ◽  
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

scholarly journals Molecular dynamics analysis of the binding of human interleukin‐6 with interleukin‐6 α‐receptor

2020 ◽  
Author(s):  
Madhulika Gupta ◽  
Khanh Ha ◽  
Rupesh Agarwal ◽  
Leigh Darryl Quarles ◽  
Jeremy C. Smith
Keyword(s):  
Molecular Dynamics ◽  
Interleukin 6 ◽  
Dynamics Analysis

scholarly journals Chemical and molecular dynamics analysis of crystallization properties of honey

2016 ◽  
Vol 20 (4) ◽  
pp. 725-733 ◽  
Author(s):  
Yun Ma ◽  
Bing Zhang ◽  
Hongyan Li ◽  
Yulu Li ◽  
Jiangning Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dynamics Analysis ◽  
Crystallization Properties
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