Hashan Peiris

3 Questions 4 Answers 0 Followers

Questions related from Hashan Peiris

How is Displacement calculated in an NEB calculation?

Most research involving NEB calculations done through DFT and other similar computational methods (for example, in Orca) shows the X-axis as the Displacement. What does this displacement refer to,...

25 October 2022 8,252 5 View

Recognition of Molecules from a file containing molecular dynamics trajectory?

Can anyone recommend a good code/software/implementation to identify the change of molecules (bond creation/break, number of molecules at a given timestep, etc.)? I am currently working with XYZ...

13 January 2021 1,746 4 View

What are the methods to get the the concentration of Hydrogen Sulphide (H2S) in a saturated H2S solution containing Water, NaCl and Acetic acid?

I have an aqueous solution containing NaCl, HAc, and saturated H2S which contains a Mild steel sample which is to be corroded over several weeks. I need to determine whether the H2S concentration...

13 March 2018 6,029 1 View