Comparison of free energy surfaces calculations from ab initio molecular dynamic simulations at the example of two transition metal catalyzed reactions

International Journal of Molecular Sciences

Volumn 12, Issue 2, 2011, Pages 1389-1409

  Brüssel, Marc ^a   Di Dio, Philipp J ^a   Muñniz, Kilian ^b,c   Kirchner, Barbara ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

^b INSTITUTE OF CHEMICAL RESEARCH OF CATALONIA ICIQ   (Spain)

^c INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

Ab initio molecular dynamics; Free energy calculation; Metadynamics; Thermodynamic integration; Transition metal catalysis

Indexed keywords

CARBON DIOXIDE; PALLADIUM COMPLEX; RUTHENIUM DERIVATIVE; TRANSITION ELEMENT; ESTER; PALLADIUM; WATER;

ARTICLE; CATALYSIS; CHEMICAL REACTION; CONFORMATION; DIFFUSION COEFFICIENT; DYNAMICS; ENTHALPY; ENTROPY; METADYNAMICS; MOLECULAR DYNAMICS; SIMULATION; THERMODYNAMICS; CHEMISTRY;

CARBON DIOXIDE; CATALYSIS; ESTERS; MOLECULAR DYNAMICS SIMULATION; PALLADIUM; RUTHENIUM COMPOUNDS; THERMODYNAMICS; WATER;

EID: 79952264803     PISSN: None     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms12021389     Document Type: Article

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