In this paper, we combined two theories we developed in our group: cNEO-DFT and CMES-MD and used cNEO-DFT energy as the CMES for molecular dynamics (MD) simulations. We call the new MD method cNEO-MD. On …
In this paper, we combined two theories we developed in our group: cNEO-DFT and CMES-MD and used cNEO-DFT energy as the CMES for molecular dynamics (MD) simulations. We call the new MD method cNEO-MD. On …