Unraveling bonding mechanisms and electronic structure of pyridine oximes on fe(110) surface: deeper insights from dft, molecular dynamics and scc-dft tight binding simulations

HIGHLIGHTS

• who: Hassane Lgaz et al. from the Hanyang University ERICA, Hanyangdaehak-ro, Ansan-si, Gyeonggi-do, Republic of Korea have published the paper: Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations, in the Journal: Molecules 2023, 28, x FOR PEER REVIEW of 14/03/2023
• what: Motivated by the lack of a comprehensive investigation covering electronic and reactivity features and the similar lack of investigation on the underlying bonding mechanisms of the investigated pyridine oximes on carbon steel . . .
  

   

  

  If you want to have access to all the content you need to log in!

  Thanks :)

  Username or Email

  Password

  Remember me

  Lost your password?

  If you don't have an account, you can create one here.