Effect of Ni and Pd Transition Metal Functionalized on Interaction of Mercaptopyridine with B12N12 Nanocage: NBO, AIM, DFT, TD-DFT Study
1. Effect of Ni and Pd Transition Metal Functionalized on Interaction of Mercaptopyridine with B12N12 Nanocage: NBO, AIM, DFT, TD-DFT Study

M. Rezaei‒Sameti; M. Jafari

Volume 4, Issue 4 , July and August 2020, , Pages 494-513

http://dx.doi.org/10.33945/SAMI/CHEMM.2020.4.10

Abstract
  In this work, the effect of the functionalized Ni and Pd transition metals on interaction of the mercaptopyridine (MCP) with the boron nitride nanocage (B12N12) was investigated using ...  Read More
The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method
2. The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

P. Hosseini; Mahdi Rezaei Sameti

Volume 3, Issue 5 , September and October 2019, , Pages 543-561

http://dx.doi.org/10.33945/SAMI/CHEMM.2019.5.4

Abstract
  The main objective of this work is to study the sensivity of pristine, Al, P and Al & P doped Ga12N12 to adsorb phosgene (COCl2) molecule. The interaction of COCl2 from O, C and ...  Read More