Mohd Athar

3 Questions 37 Answers 0 Followers

Questions related from Mohd Athar

How to determine the symmetry of the MOs in a DFT calculation?

For a given molecule, which has has four singlet excited states of symmetry (1 T1g, 1 T2g, 1 Gg, 1 Hg), I want to compare and compute MOs using GAUSSIAN package. I am not sure where to get orbital...

14 April 2021 1,465 2 View

How to calculate the thermodynamic parameters(deltaG, deltaH, deltaS) when one molecule is solvated from gas phase?

We know that the gibbs energy is an ensemble property (not a molecular property) so it depends on the state of the system(gas, liquid or solid). So, when a molecule is solvated in a solvent of low...

03 December 2016 8,208 1 View

How do I choose the ensemble for molecular dynamics of receptor-ligand complexes?

In Molecular Dynamics what are the parameters to think of before choosing ensemble like NPT, NVT and NVE? What these signifies?

28 August 2015 9,963 6 View