Remya G S | King Abdullah University of Science and Technology

Remya G S

5 Questions 7 Answers 0 Followers

Questions related from Remya G S

When Cd2+ ion interacts with a Fe12O12 nanocage, what will be the charge and multiplicity of the resulting adsorbed complex ?

gaussian calculation

29 August 2025 7,720 2 View

When Cd2+ is adsorbing on Fe12O12 nanocage, a strong interaction occurs between Cd and Fe, instead of an Cd-O interaction. What may be the reason?

There is a bond path shown between Cd and Fe in QTAIM analysis.

20 August 2025 6,890 1 View

For Gaussian calculation, if one C in fullerene replaced with a Li , will the system be charged or a radical as it contains odd electrons ?

gaussian

08 April 2025 4,769 8 View

For Gaussian, What are the possibilities of UHF and ROHF calculations of an odd electron system, if it is not specified as a radical?

unrestricted/ restricted open Hartree Fock

20 March 2025 8,544 2 View

For a Gaussian calculation, for Fe12012, if one Fe replaced with a Na atom, what will be the charge of the resulting system Fe11O12Na?

What are the chances for UHF and ROHF calculations?

11 March 2025 1,312 4 View