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Showing 1 to 1 of 1 for “"quasi-classical trajectory simulations"”.
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Theoretical studies of the dynamics of gas-phase and gas/surface atom+alkane reactions and of the structure and dynamics of water confined between hydrophobic surfaces
… interaction, we have performed computational simulations that probe the dynamics of chemical systems that exemplify each of these domains. To study gas-phase chemical dynamics, we reparametrized semiempirical Hamiltonians so that they can accurately describe the potential energy surfaces for …