scholarly journals Ab Initio Molecular Dynamics Simulations of Solvated Electrons in Ammonia Clusters

2020 ◽  
Vol 124 (33) ◽  
pp. 7205-7216
Author(s):  
Bence Baranyi ◽  
László Turi
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Solvated Electrons ◽  
Dynamics Simulations ◽  
Ammonia Clusters

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.

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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