scholarly journals Ab initio molecular dynamics study of solvated electrons in methanol clusters

2018 ◽  
Vol 20 (45) ◽  
pp. 28741-28750 ◽  
Author(s):  
Letif Mones ◽  
Gábor Pohl ◽  
László Turi
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Electronic States ◽  
Ab Initio Molecular Dynamics ◽  
Cluster Anions ◽  
Surface Excess ◽  
Solvated Electrons ◽  
Stable Surface ◽  
Dynamics Simulations

Stable surface excess electronic states in small methanol cluster anions were identified and characterized in ab initio molecular dynamics simulations.

Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics

2015 ◽  
Vol 17 (14) ◽  
pp. 9394-9409 ◽  
Author(s):  
Claudio Quarti ◽  
Edoardo Mosconi ◽  
Filippo De Angelis
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Electronic Properties ◽  
Electronic States ◽  
Ab Initio Molecular Dynamics ◽  
Structural Flexibility ◽  
Structural And Electronic Properties ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of MAPbI3 and FAPbI3 perovskites demonstrate their structural flexibility and a cation-induced sub-ps localization of electronic states.

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