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physics.chem-ph2015★ 24 cited
Gaussian Process Model for Extrapolation of Scattering Observables for Complex Molecules: from Benzene to Benzonitrile
Jie Cui, Zhiying Li, Roman V. Krems
We consider a problem of extrapolating the collision properties of a large polyatomic molecule A-H to make predictions of the dynamical properties for another molecule related to A…
physics.chem-ph2011★ 21 cited
Cold collisions of complex polyatomic molecules
Zhiying Li, Eric J. Heller
We introduce a method for classical trajectory calculations to simulate collisions between atoms and large rigid asymmetric-top molecules. Using this method, we investigate the for…