Determination of the Structures of Uranyl-Tri-n-butyl-Phosphate Aggregates by Coupling Experimental Results with Molecular Dynamic Simulations

2017 ◽  
Vol 23 (65) ◽  
pp. 16660-16670 ◽  
Author(s):  
Phillipe Guilbaud ◽  
Laurence Berthon ◽  
Wilfried Louisfrema ◽  
Olivier Diat ◽  
Nicole Zorz
Keyword(s):  
Molecular Dynamic ◽  
Experimental Results ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

scholarly journals Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

2014 ◽  
Vol 43 (14) ◽  
pp. 4940-4952 ◽  
Author(s):  
András Stirling ◽  
Nisanth N. Nair ◽  
Agustí Lledós ◽  
Gregori Ujaque
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Ab Initio ◽  
Molecular Dynamic ◽  
Homogeneous Catalysis ◽  
Experimental Results ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Treatment ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

The controversial reaction mechanism considering experimental results and theoretical treatment from static to ab initio molecular dynamic simulations is reviewed.

scholarly journals Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

2021 ◽  
Vol 125 (5) ◽  
pp. 1487-1502
Author(s):  
Stephan Mohr ◽  
Felix Hoevelmann ◽  
Jonathan Wylde ◽  
Natascha Schelero ◽  
Juan Sarria ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Gas Hydrate ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations
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