Using the idea of metal functionalized material for H2 storage, 4-tert-butylcalix[4]arene (CA) functionalized with Sc and Ti atoms are explored. The first principles density functional theory (DFT) with M06 functional and ...

Using the idea of metal functionalized material for H2storage, 4-tert-butylcalix[4]arene(CA) functionalized with Sc and Ti atoms are explored. The first principles density func-tional theory (DFT) with M06 functional and ...