scholarly journals Ab-initio wave packet dynamical simulation of defects in 2D materials

2020 ◽  
Author(s):  
Geza I. Mark ◽  
Peter Vancso
Keyword(s):  
Wave Packet ◽  
Ab Initio ◽  
2D Materials ◽  
Dynamical Simulation

scholarly journals Thermophysical Properties of the Novel 2D Materials Graphene and Silicene: Insights from Ab-initio Calculations

2014 ◽  
Vol 45 ◽  
pp. 512-517 ◽  
Author(s):  
Paola Gori ◽  
Olivia Pulci ◽  
Roberto de Lieto Vollaro ◽  
Claudia Guattari
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermophysical Properties ◽  
2D Materials ◽  
The Novel

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.

scholarly journals Nonadiabatic fragmentation of H2O+ and isotopomers. Wave packet propagation using ab initio wavefunctions

2018 ◽  
Vol 20 (45) ◽  
pp. 28511-28522 ◽  
Author(s):  
Jaime Suárez ◽  
L. Méndez ◽  
I. Rabadán
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Wave Packets ◽  
Energy Surfaces

The nonadiabatic fragmentation of excited water cations (and isotopomers) is studied by propagating wave packets on ab initio potential energy surfaces.

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