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.
|Effective start/end date||1/09/92 → 31/12/04|
- density functionals
- molecular dynamics
- Gaussian functions
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