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Molecular dynamics simulation of complex reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) soft- ware package

By Scott Kaiser and others at
LogoUniversity of Chicago
Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time- scales is a challenging task. Ab initio methods are unable to currently access these timescales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system’s bonding topology.... Show more
April 2, 2024
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