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Comparison of Free Energy Surfaces Calculations from Ab Initio Molecular Dynamic Simulations at the Example of Two Transition Metal Catalyzed Reactions

We carried out ab initio molecular dynamic simulations in order to determine the free energy surfaces of two selected reactions including solvents, namely a rearrangement of a ruthenium oxoester in water and a carbon dioxide addition to a palladium complex in carbon dioxide. For the latter reaction...

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Detalles Bibliográficos
Autores principales:	Brüssel, Marc, di Dio, Philipp J., Muñiz, Kilian, Kirchner, Barbara
Formato:	Texto
Lenguaje:	English
Publicado:	Molecular Diversity Preservation International (MDPI) 2011
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3083712/ https://www.ncbi.nlm.nih.gov/pubmed/21541065 http://dx.doi.org/10.3390/ijms12021389

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