Physical chemistry
1. Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material

Mehdi Ghambarian; Zahra Azizi; Mohammad Ghashghaee

Volume 5, Issue 1, pp. 1-120, Serial No. 14 , Winter 2017, , Pages 28-34

Abstract
  Density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of Zn2+ ion adsorbed on the available sites of a silicate MEL-type adsorbent. B3LYP and MP2 were used in combination with the 6-31G*, 6-31+G*, LanL2DZ, 6-311+G*, and Def2-TZVP ...  Read More

Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material