Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol–Water Solution: Solvation Structure, Mechanism, and Kinetics

2016 ◽  
Vol 120 (23) ◽  
pp. 5223-5242 ◽  
Author(s):  
Marshall T. McDonnell ◽  
Haixuan Xu ◽  
David J. Keffer
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Solution ◽  
Triethylene Glycol ◽  
Ab Initio Molecular Dynamics ◽  
Solvation Structure ◽  
Mechanism And Kinetics ◽  
Dynamics Simulations

Ab Initio Molecular Dynamics Simulations of Aqueous Glucosamine Solutions: Solvation Structure and Mechanism of Proton Transfer from Water to Amino Group

2020 ◽  
Vol 124 (32) ◽  
pp. 6986-6997
Author(s):  
Lilian T. F. de M. Camargo ◽  
Roberta Signini ◽  
Allane C. C. Rodrigues ◽  
Yago Francisco Lopes ◽  
Ademir J. Camargo
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Amino Group ◽  
Solvation Structure ◽  
Dynamics Simulations

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

2000 ◽  
Vol 98 (11) ◽  
pp. 701-707
Author(s):  
Alessandro Sergi, Mauro Ferrario, Francesco Bu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

2012 ◽  
Vol 18 (18) ◽  
pp. 5612-5619 ◽  
Author(s):  
Gábor Kovács ◽  
András Stirling ◽  
Agustí Lledós ◽  
Gregori Ujaque
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Active Species ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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