Tandrima Banerjee

6 Questions 13 Answers 0 Followers

Questions related from Tandrima Banerjee

Why reorientation/dislocation of atom after optimization occurs ? How to fix this problem?

I am doing geometry optimization of a large molecule containing an alkyl group and a anionic part contain SO4Na. But after geometry optimization I received a structure where oxygen atom got...

last month 9,592 11 View

Could anyone kindly suggest if there are opportunities for free access to HPC resources?

I am planning to perform molecular dynamics (MD) simulations of surfactant systems as part of my research and am exploring options for free access to high-performance computing (HPC) resources. If...

last month 6,653 4 View

What are the recommended specifications for an emulsifier or homogenizer suitable for the efficient Aphron generation?

I am currently working with surfactants and aiming to generate stable aphrons. Could you please advise on the appropriate range of revolutions per minute (RPM) , shear rate and volume capacity for...

28 May 2025 5,651 7 View

Can we do MD simulation of Aphron ?

Aphrons are macrofoams having multilayer of surfactants. Can we do MD simulation or meso scale simulation on aphrons?

06 February 2025 7,976 1 View

Tried to do Freq calculation for a organic molecule in ORCA but the calculation is still running. What should be the steps to make it faster?

I am running Freq calculation combined with optimization of a molecule having 14 carbon atom but the calculation is still now running since 3 days. I also have done only optimization of the same...

23 August 2020 2,104 3 View

Please suggest alternate methods for Surfactant Selective Electrode?

The surfactant selective electrode has been used extensively to study the binding of ionic surfactants to charged and neutral macromolecules. Can anyone please suggest an alternate methods...

01 January 1970 9,114 2 View