CARNOT: a Fragment-Based Direct Molecular Dynamics and Virtual-Reality Simulation Package for Reactive Systems.
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DOI: 10.1021/acs.jctc.1c01032
Abstract: Traditionally, the study of reaction mechanisms of complex reaction systems such as combustion has been performed on an individual basis by optimizations of transition structure and minimum energy path or by reaction dynamics trajectory calculations… read more here.
Keywords: direct molecular; reaction; molecular dynamics; reality simulation ... See more keywords