Defining, calculating and converging observables of kinetic transition networks.
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DOI: 10.1021/acs.jctc.9b01211
Abstract: Kinetic transition networks of local minima and transition states are able to capture the dynamics of numerous systems in chemistry, biology and materials science. However, extracting observables is numerically challenging for large networks and will… read more here.
Keywords: converging observables; transition; kinetic transition; calculating converging ... See more keywords