Pavel Babaev

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Questions related from Pavel Babaev

Does anybody knows simulations of FTIR spectra from molecular dynamics for polymers with reactive potentials?

I try to simulate FTIR spectra for polyethylene from molecular dynamics (namely LAMMPS) by Fourier transform of dipole moment.I have gained FTIR for nonreactive force fields,but reactive...

20 January 2021 4,905 2 View

Optical constants and electronic density of states for Polyethylene terephthalate

Dear all, Now I am looking for the energy loss function (ELF) and the density of electronic states (DOS) for polyethylene terephthalate (PET) in the range of 0-100 eV. Although this material is...

01 January 1970 594 0 View