Shamimi Shukri

2 Questions 6 Answers 0 Followers

Questions related from Shamimi Shukri

How to analyse Mulliken or Hirshfield charge transfer from CASTEP or DMol3?

Dear researchers, I calculated the Mulliken and Hirshfield charge using CASTEP and DMol3. However, I have no clue on how to calculate the data given from the .outmol and castep. how to...

21 May 2019 3,659 13 View

How to attach gas molecules on graphene monolayer using material Studio?

before this i manually add atoms on graphene surface to make gas molecules. Is this the correct way?

15 January 2019 8,742 7 View