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recherche:projets:performences_cp2k [2021/05/07 09:39]
cicaluga [Ab initio molecular dynamics and metadynamics simulations]
recherche:projets:performences_cp2k [2021/05/07 09:52]
cicaluga
Ligne 7: Ligne 7:
 Expert analyse numérique et calcul scientifique : Cerasela Calugaru (représentant CBP/PSMN) Expert analyse numérique et calcul scientifique : Cerasela Calugaru (représentant CBP/PSMN)
  
-Organocopper and organocuprate compounds are highly selective and versatile reagents allowing to access a variety of organic transformations. Their activity can be finely tuned depending on the method used for their synthesis, as well as using salts additives and solvent mixtures. Though a large amount of experimental data is available on these systems, characterizations related to their structure in solution and its relationship with their activity has been untouched, likely due to the complexity to characterized and modelled such flexible and multimetallic systems Here we aim at throwing some lights into the organocopper and cuprate black-box by using ab initio molecular dynamics and metadynamics simulations. This modelling strategy will allow to rationalize the environmental effects that alter the shape of the organometallic aggregates and provide useful guidelines to predict their activity.+Organocopper and organocuprate compounds are highly selective and versatile reagents allowing to access a variety of organic transformations. Their activity can be finely tuned depending on the method used for their synthesis, as well as using salts additives and solvent mixtures. Though a large amount of experimental data is available on these systems, characterizations related to their structure in solution and its relationship with their activity has been untouched, likely due to the complexity to characterized and modelled such flexible and multimetallic systems Here we aim at throwing some lights into the organocopper and cuprate black-box by using ab initio molecular dynamics and metadynamics simulations. This modelling strategy will allow to rationalize the environmental effects that alter the shape of the organometallic aggregates and provide useful guidelines to predict their activity.\\ 
 + 
 +Pierre-Adrien Payard
  
 ====== Contribution du CBP ====== ====== Contribution du CBP ======
recherche/projets/performences_cp2k.txt · Dernière modification: 2021/05/07 09:52 par cicaluga