Ab Initio Nonadiabatic Quantum Molecular Dynamics.
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DOI: 10.1021/acs.chemrev.7b00423
Abstract: The Born-Oppenheimer approximation underlies much of chemical simulation and provides the framework defining the potential energy surfaces that are used for much of our pictorial understanding of chemical phenomena. However, this approximation breaks down when… read more here.
Keywords: quantum molecular; quantum; molecular dynamics; approximation ... See more keywords