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- W2030854413 endingPage "064211" @default.
- W2030854413 startingPage "064211" @default.
- W2030854413 abstract "The theoretical description of chemical reactions was until recently limited to a 'static' approach in which important parameters such as the rate constant are deduced from the local topology of the potential energy surface close to minima and saddle points. Such an approach has, however, serious limitations. The growing computational power allows us now to use advanced simulation techniques to determine entropic effects accurately for medium-sized systems at ab initio level. Recently, we have implemented free-energy simulation techniques based on molecular dynamics, in particular on the blue-moon ensemble technique and on metadynamics, in the popular DFT code VASP. In the thermodynamic integration (blue-moon ensemble) technique, the free-energy profile is calculated as the path integral over the restoring forces along a parametrized reaction coordinate. In metadynamics, an image of the free-energy surface is constructed on the fly during the simulation by adding small repulsive Gaussian-shaped hills to the Lagrangian driving the dynamics. The two methods are tested on a simple chemical reaction-the nucleophilic substitution of methyl chloride by a chlorine anion." @default.
- W2030854413 created "2016-06-24" @default.
- W2030854413 creator A5034219138 @default.
- W2030854413 date "2008-01-24" @default.
- W2030854413 modified "2023-09-28" @default.
- W2030854413 title "<i>Ab initio</i>calculations of free-energy reaction barriers" @default.
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- W2030854413 doi "https://doi.org/10.1088/0953-8984/20/6/064211" @default.
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