Bahman Daneshian

3 Questions 6 Answers 0 Followers

Questions related from Bahman Daneshian

How correctly import molecule data to LAMMPS format?

Dear Lammps/MD experts, I am going to model an epoxy resine structure with Lammps. The initial structure of epoxy resin (Epon resin 862) is available online in for example in CDXML format (as...

10 November 2020 1,262 3 View

Does anybody have experimental data on compression of TiO2-anatase particles?

Dear ceramics experts, I need to verify my MD simulation results with experiment. I have modeled compression behavior of TiO2-anatase nanoparticle (30/40 nm) under different crystallographic...

10 November 2020 6,512 4 View

How to preform a plain quantum calculations ?

Dear QM experts, I am going to perform a simple QM calculation from my resulted MD structures in order to analysis their photoelectric properties. But unfortunately I am new in the area and I...

07 December 2018 3,933 4 View