Theoretical Investigation of Solvent Effects and Complex Systems: Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry

2010 ◽  
pp. 111-142 ◽  
Author(s):  
Marc Brüssel ◽  
Stefan Zahn ◽  
E. Hey-Hawkins ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Complex Systems ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Theoretical Investigation ◽  
Solvent Effects ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

2018 ◽  
Vol 20 (34) ◽  
pp. 21988-21998 ◽  
Author(s):  
Guilherme C. Q. da Silva ◽  
Thiago M. Cardozo ◽  
Giovanni W. Amarante ◽  
Charlles R. A. Abreu ◽  
Bruno A. C. Horta
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Trichloroacetic Acid ◽  
Ab Initio Molecular Dynamics ◽  
Aprotic Solvents ◽  
Protic Solvents ◽  
Dynamics Simulations ◽  
Kinetics Of

The kinetics of trichloroacetic acid (TCA) decarboxylation strongly depends on the solvent in which it occurs, proceeding faster in polar aprotic solvents compared to protic solvents.

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