Universidad de Jaén

Molecular modeling methods

Force field based methods

Wave function based methods (WFT)

Electronic density based methods (DFT)


Prediction of molecular and macroscopic properties

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

The 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.
Charged and excited electronic states. Effects of electronic
coupling.
Electronic and optical processes. Charge transport.
Effect of aggregation on optoelectronic properties.
Photochromic polymers. Non-linear optical materials.

Contents will be given in a master class format, makinguse of the
appropriate audiovisual means and procuring at all times the active
participation of the students.

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.

I.- TEACHING METHODOLOGY AND TRAINING ACTIVITIES

II.- EVALUATION SYSTEM

A continuous evaluation will be carried out throughout the course asking the students to deliver activities through informatic resources provided by the University of Jaén, which will account for 50%  of the final qualification. A final face-to-face test will also be carried out on the date set for each of the official calls, which will account for 50% of the final qualification.

III.- RESOURCES

The computer resources provided by the University of Jaén (ILIAS Virtual Teaching Platform, VideoConferencing via GoogleMeet, other applications of the Google environment: Docs, Slides, Calendar, Drive) will be used in order to encourage the participation of students, as well as electronic bibliographic resources available in the library of the University of Jaén.

I.- TEACHING METHODOLOGY AND TRAINING ACTIVITIES

II.- EVALUATION SYSTEM

A continuous evaluation will be carried out throughout the course asking the students to deliver activities through the Virtual Teaching Platform of the University of Jaén, which will account for 50%  of the final qualification. A final synchronous test will also be carried out online through the Virtual Teaching Platform or the Google Forms application, as available, on the date established for each of the official calls, which will account for  50%  of the final qualification.

III.- RESOURCES

The computer resources provided by the University of Jaén (Virtual Teaching Platform, VideoConferencing via GoogleMeet, other applications of the Google environment: Docs, Slides, Calendar, Drive) will be used in order to encourage the participation of students, as well as electronic bibliographic resources available in the library of the University of Jaén.

Institution in charge of data processing: Universidad de Jaén, Campus Las Lagunillas, s/n, 23071 Jaén

Data Protection Delegate: dpo@ujaen.es

Purpose: In accordance with the Universities Law and other national and regional regulations in force, carrying out exams and assessment tests corresponding to the courses students are registered in. In order to avoid frauds while sitting the exam, the exam will be answered using a videoconference system, being able the academic staff of the University of Jaén to compare and contrast the image of the person who is answering the exam with the student's photographic files. Likewise, in order to provide the exam with evidential content for revisions or claims, in accordance with current regulation frameworks, the exam will be recorded and stored.

Legitimacy: compliance with legal obligations (Universities Law) and other national and regional regulations currently in force.

Addressees: service providers who are the owners of the platforms where the exams are carried out and with whom the University of Jaén has signed the corresponding data access contracts.

Storage periods: those established in current in force regulations. In the specific case of exam videoconference recordings, not before the examination records and transcripts are closed or the exam can still be reviewed or challenged.

Rights: you can exercise your right of access, amendment, cancellation, opposition, suppression, limitation and portability by sending a letter to the postal or electronic address indicated above. In the event that you consider that your rights have been violated, you may submit a complaint to the Andalusian Council for Transparency and Data Protection www.ctpdandalucia.es

Person in charge: Universidad de Jaén, Paraje Las Lagunillas, s/n; Tel.953 212121; www.ujaen.es

Data protection delegate (DPO): TELEFÓNICA, S.A.U. ; Email: dpo@ujaen.es

Procedure aim: To manage proper recordings of teaching sessions with the aim of facilitating learning process under a multimodal and/or online teaching

Period for record storage: Images will be kept during legal term according to regulations in force

Legitimacy: Data will be managed according to legal regulations (Organic Law 6/2001, December 21, on Universities) and given consent provided by selecting corresponding box in legal admission documents

Data recipients (transfers or assignments): Any person allowed to get access to every teaching modality

Rights: You may exercise your rights of access, rectification, cancellation, portability, limitation of processing, deletion or, where appropriate, opposition. To exercise these rights, you must submit a written request to the Information, Registration and Electronic Administration Service of the University of Jaen at the address above, or by e-mail to the address above. You must specify which of these rights you are requesting to be satisfied and, at the same time, you must attach a photocopy of your ID card or equivalent identification document. In case you act through a representative, legal or voluntary, you must also provide a document that proves this representation and identification. Likewise, if you consider that your right to personal data protection has been violated, you may file a complaint with the Andalusian Data Protection and Transparency Council www.ctpdandalucia.es