Pallus19

Hello, I am trying to employ the catnip tool to calculate charge transfer integral values on a dimer system where monomer units are covalently connected without any linker. Could you...

Using SHARC trajectory surface hopping methodology for large molecules

6

Hello, I have seen literature regarding the implementation of SHARC surface hopping simulations to describe ISC dynamics of nucleobases and small molecules. Can the methodology be applied to describe the...