Search results for "More O'Ferrall–Jencks plot"

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A Collective Coordinate to Obtain Free Energy Profiles for Complex Reactions in Condensed Phases.

2015

Exploration of chemical reactions in complex explicit environments has become an affordable task with the use of hybrid quantum mechanics/molecular mechanics potentials which allow calculating free energy profiles of chemical reactions under the influence of the surroundings. Tracing these free energy profiles requires the selection of a reaction coordinate, which can be cumbersome for those processes involving more than a single chemical event in a concerted step. We here propose a collective coordinate to be used in the calculation of free energy profiles for complex reactions in condensed phases. This coordinate is based in the definition of the advance along a path introduced by Brandua…

ProtonChemistryTracingcomputer.software_genreChemical reactionComputer Science ApplicationsReaction coordinateTransformation (function)Energy profileChemical physicsMore O'Ferrall–Jencks plotData miningPhysical and Theoretical ChemistrycomputerEvent (particle physics)Journal of chemical theory and computation

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