scholarly journals Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution

2019 ◽  
Vol 123 (31) ◽  
pp. 6823-6829 ◽  
Author(s):  
Christopher D. Daub ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Formic Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Lithium Bromide ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water

2018 ◽  
Vol 20 (36) ◽  
pp. 23717-23725 ◽  
Author(s):  
Vesa Hänninen ◽  
Garold Murdachaew ◽  
Gilbert M. Nathanson ◽  
R. Benny Gerber ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of formic acid (FA) dimer colliding with liquid water at 300 K have been performed using density functional theory.

Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations

2008 ◽  
Vol 4 (12) ◽  
pp. 2108-2121 ◽  
Author(s):  
Elizabeth C. Beret ◽  
José M. Martínez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos ◽  
Nikos L. Doltsinis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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