Universidad de Jaén

Molecular modeling methods
Methods based on force fields
Methods based on wave function (WFT)
Methods based on electronic density (DFT)

 
 Prediction of molecular and macroscopic properties

Electronic density analysis
Energy surfaces
Electrical properties
Theoretical calculation of spectra
 
 
 Application to the rational design of polymers with
  interest in optoelectronics

Concept of rational design of materials and its scope of
application.
Structural motifs related to the properties of
interest.
Application of Computational Chemistry and its corresponding
software to the design of polymeric materials of interest in
optoelectronics.

 
 Vibrational spectroscopy of polymers.

Fundamentals of vibrational spectroscopy applied to
polymers.
Instrumentation in Infrared and Raman spectroscopy.
Applications in polymerization and chemical transformation
processes.
Vibrational characterization of most relevant conjugated
polymers. Doped polymers.
Infrared and Raman spectra of polymers with applications in
organic electronics.

 
 Optoelectronic properties of polymers.

Transitions between molecular states. Vibronic
coupling.
Electronic states excited and charged. Effects of electronic
coupling.
Electronic and optical processes. Freight transport.
Effect of aggregation on optoelectronic properties.
Photochromic polymers. Non-linear optical materials.

The faculty will impart the contents of each subject in person,

in a master class format, making use of the appropriate

audiovisual means and procuring at all times the active

participation of the students. The lectures will be
complemented

with applied work sessions, in which computational techniques

will be used to predict molecular and macroscopic properties.

As the subject progresses, questions and / or exercises that

students must solve to consolidate the concepts learned

(non-classroom activities) will be proposed.

Students with special educational needs should contact the Student Attention Service (Servicio de Atención y Ayudas al Estudiante) in order to receive the appropriate academic support

The continuous evaluation evaluates the competences CB6, CB7, CG5 and CT2, while the final exam evaluates the competences CEM1B, CEM2C, CEM3B and CEM4A.