Hamiltonian flow over saddles for exploring molecular phase space structures
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DOI: 10.1098/rsta.2017.0148
Abstract: Despite using potential energy surfaces, multivariable functions on molecular configuration space, to comprehend chemical dynamics for decades, the real happenings in molecules occur in phase space, in which the states of a classical dynamical system… read more here.
Keywords: saddles exploring; space; flow saddles; hamiltonian flow ... See more keywords