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- W1570794195 abstract "Time and length scales accessible to ab initio molecular dynamics simulations are necessarily limited. This is the price one pays for an “in principle” unbiased description of chemical reactivity. We address the problem of times scales focusing on the determination of the reaction path and mechanism of chemical reactions using advanced sampling techniques. Further in the discussion about the calculation of thermochemical constants both, time and length scale problems are covered. Finally, new techniques for extending system sizes with density functional theory are presented." @default.
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- W1570794195 date "2002-01-01" @default.
- W1570794195 modified "2023-10-01" @default.
- W1570794195 title "Time and Length Scales in ab initio Molecular Dynamics" @default.
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- W1570794195 doi "https://doi.org/10.1007/3-540-45837-9_15" @default.
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