Enzymatic catalysis and photoinduced excited-state dynamics of DNA nucleobases have attracted considerable interest over the past decades.Using ab initio QM
Despite several decades' intensive efforts,the development of accurate protein force fields remains as a major challenge.1 There are two key issues:(1)How t
A promising simple and effective,yet not well-explored method to tune the electronic structure of carbon graphene and other monolayer nanostructures is to e