New theoretical insights into the photoinduced carrier transfer dynamics in WS2/WSe2 van der Waals heterostructures

2021 ◽  
Vol 23 (1) ◽  
pp. 694-701
Author(s):  
Huadong Zeng ◽  
Xiangyue Liu ◽  
Hong Zhang ◽  
Xinlu Cheng
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Van Der Waals ◽  
Time Dependent ◽  
Van Der Waals Heterostructures ◽  
Carrier Transfer ◽  
Nonadiabatic Molecular Dynamics

Based on time-dependent ab initio nonadiabatic molecular dynamics, we studied the photoinduced carrier transfer dynamics in WS2/WSe2 heterostructure.

Electron–Phonon Relaxation at Au/Ti Interfaces Is Robust to Alloying: Ab Initio Nonadiabatic Molecular Dynamics

2019 ◽  
Vol 123 (37) ◽  
pp. 22842-22850 ◽  
Author(s):  
Yi-Siang Wang ◽  
Xin Zhou ◽  
John A. Tomko ◽  
Ashutosh Giri ◽  
Patrick E. Hopkins ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Nonadiabatic Molecular Dynamics

Hydrophobicity: effect of density and order on water's rotational slowing down

Soft Matter ◽  
2015 ◽  
Vol 11 (40) ◽  
pp. 7977-7985 ◽  
Author(s):  
John Tatini Titantah ◽  
Mikko Karttunen
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Van Der Waals ◽  
Bulk Water ◽  
Water Density ◽  
Temperature Range ◽  
Slowing Down ◽  
Local Water ◽  
The Relationship

Ab initio molecular dynamics (AIMD) simulations of over 4.5 ns were performed in the temperature range of T = 260–350 K with van der Waals corrections to investigate the relationship between local water density and tetrahedral order in bulk water and in the presence of a hydrophobe, tetramethylurea (TMU).

Excess electron interaction with radiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamics and time-dependent wave-packet study

2015 ◽  
Vol 17 (30) ◽  
pp. 19797-19805 ◽  
Author(s):  
Changzhe Zhang ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Wave Packet ◽  
Ab Initio ◽  
Excess Electron ◽  
Time Dependent ◽  
Ab Initio Molecular Dynamics ◽  
Electron Interaction ◽  
Secondary Electrons ◽  
Target Molecule

Radiation-generated secondary electrons can induce resonance processes in a target molecule and fragment it via different pathways.

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