GRMedders

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Computational Chemistry

Park, K., Go, A. W., Walker, R. C., & Paesani, F.,J. Chem. Theory Comput., 2012, 8(2868). Direct Dynamics Reactive Scattering-adaptive QM/MM The reactive uptake of atmospherically-relevant gases (such as N2O5) by model aerosol surfaces will be simulated using the direct dynamics reactive scattering with adaptive quantum mechanics/molecular mechanics (DDRS-adQM/MM) approach. While the interactions [...]