Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory.
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DOI: 10.1021/acs.accounts.1c00516
Abstract: ConspectusDirect dynamics simulations of chemical reactions typically require the selection of a method for generating the potential energy surfaces and a method for the dynamical propagation of the nuclei on these surfaces. The nuclear-electronic orbital… read more here.
Keywords: neo tddft; direct dynamics; method; nuclear electronic ... See more keywords