Molecular dynamics study of thermal transport in GaAs-self-assembly monolayer-GaAs junctions with ab initio characterization of thiol-GaAs bonds

2011 ◽  
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pp. 034301 ◽  
Author(s):  
Tengfei Luo ◽  
John R. Lloyd
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Self Assembly ◽  
Thermal Transport

Characterization of amorphous In2O3: An ab initio molecular dynamics study

2011 ◽  
Vol 99 (21) ◽  
pp. 211913 ◽  
Author(s):  
Antonio Aliano ◽  
Alessandra Catellani ◽  
Giancarlo Cicero
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Characterization of Photoionization Intermediates via ab Initio Molecular Dynamics†

2000 ◽  
Vol 104 (11) ◽  
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Author(s):  
Emily A. A. Jarvis ◽  
Eyal Fattal ◽  
Antonio J. R. da Silva ◽  
Emily A. Carter
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

scholarly journals Thermal transport characterization of carbon and silicon doped stanene nanoribbon: an equilibrium molecular dynamics study

RSC Advances ◽  
2018 ◽  
Vol 8 (55) ◽  
pp. 31690-31699 ◽  
Author(s):  
Ishtiaque Ahmed Navid ◽  
Samia Subrina
Keyword(s):  
Molecular Dynamics ◽  
Thermal Transport ◽  
Doping Concentration ◽  
Silicon Doped ◽  
The Impact

Tunable thermal transport of doped stanene nanoribbon considering the impact of doping concentration, doping pattern, temperature and nanoribbon width.

Characterization of structure and dynamics of an aqueous scandium(iii) ion by an extended ab initio QM/MM molecular dynamics simulation

2012 ◽  
Vol 41 (38) ◽  
pp. 11889 ◽  
Author(s):  
Viwat Vchirawongkwin ◽  
Chinapong Kritayakornupong ◽  
Anan Tongraar ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Structure And Dynamics

Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab Initio and Hybrid Quantum/Classical Molecular Dynamics Simulations

2003 ◽  
Vol 107 (17) ◽  
pp. 4182-4188 ◽  
Author(s):  
Alessandra Magistrato ◽  
William F. DeGrado ◽  
Alessandro Laio ◽  
Ursula Rothlisberger ◽  
Joost VandeVondele ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Supramolecular Nucleoside-Based Gel: Molecular Dynamics Simulation and Characterization of Its Nanoarchitecture and Self-Assembly Mechanism

Langmuir ◽  
2018 ◽  
Vol 34 (23) ◽  
pp. 6912-6921 ◽  
Author(s):  
Maria G. F. Angelerou ◽  
Pim W. J. M. Frederix ◽  
Matthew Wallace ◽  
Bin Yang ◽  
Alison Rodger ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Self Assembly ◽  
Dynamics Simulation ◽  
Assembly Mechanism
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