Conformational and dynamical study of stereoregular polymers by ab initio molecular dynamics methods

Project: PHD

Description

An ab initio molecular dynamics program applied to polymeric systems is developed using the density functional theory. Gaussian functions are used in order to represent the wave functions of the system. The program is devoted to the study of conformational fluctuations and dynamics of stereoregular organic polymers.
StatusFinished
Effective start/end date1/09/9231/12/04

Keywords

  • density functionals
  • dynamics
  • polymers
  • molecular dynamics
  • Gaussian functions