Raw data for multi-path transition state theory calculationsData for the multi-path transition state theory (MP-TST) calculations performed in "Variable Amine Spacing Determines Depolymerization Rate
Photo-initiated processes in molecules often involve complex situations where the induced dynamics is characterized by the interplay of nuclear and electronic degrees of freedom. The interaction of th
Recent studies have revealed that tropolone-amide aryl C–C(O) rotational barriers are dramatically higher than those of analogous benzamide-based systems, and as a result, they have an increased like
This dataset contains all input files required to perform the AIMS and MCTDH nonadiabatic dynamics simulations of Furan (initial conditions, input files, RMS-PT2 reference wavefunction) and all data p
