The major computational limitation of conventional ab initio methods is the scaling problem,because the cost of ab initio calculation scales as nth power or wor
Generalized energy-based fragmentation(GEBF)approach[1] has been extended to the accurate energy calculations of water[2-3] and the electronic absorption sp
G-protein-coupled receptors(GPCRs)are important drug targets,which are in general activated by ligands and deliver signal to cytosolic part.However,some exp
The formation of halogen bond-driven 2D supramolecular assemblies on solid surfaces has become a hot research topic in recent years.We present a first-princ
Foldamer,with a propensity to fold into a 3D structure in solution,has been a hot button in supramolecular chemistry,due to its similarity to the structures