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Roaming dynamics in ketene isomerization,2013), the present work focuses on the generalization of the roaming mechanism to the ketene isomerization reaction by applying our phase space approach previously used to elucidate the roaming phenomenon in ion–molecule reactions. Roaming is again found be associated with the trapping of trajectori

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Revisiting roaming trajectories in ketene isomerization at higher dimensionality,en the outer potential barriers closest to the respective ketene isomers and involve turning points along the reaction coordinate in a polar representation. These roaming trajectories avoid the intrinsic reaction coordinate and the intermediates to which it is associated. Thus, one-dimensional trans

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Toward a quantum trajectory-based rate theory, the entangled trajectory molecular dynamics method for simulating quantum processes using trajectory integration and ensemble averaging. By making dynamical approximations similar to those underlying classical transition state theory, quantum corrections are incorporated analytically into the quant

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,Topological phase transitions in the vibration–rotation dynamics of an isolated molecule,gy levels into bands depending on control parameters. Symmetry and topology aspects of the organization of energy bands and generic modifications of this structure for molecular systems with symmetry are discussed in a way parallel to the description of topological quantum transitions extensively st

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,Vibrational energy flow across heme–cytochrome , and cytochrome ,–water interfaces,lassical, and quantum approaches. To characterize energy flow across the interface between the heme and the rest of cytochrome c, we calculate communication maps for the protein in its native structure as well as two structures with Met80 dissociated from the heme at 300 K. The response to excess en