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Syllabus 2019-20 - 78713004 - Espectroscopía y modelización molecular. Aplicación al diseño racional de polímeros (Espectroscopía y modelización molecular. Aplicación al diseño racional de polímeros)

Caption
  • Level 1: Tutorial support sessions, materials and exams in this language
  • Level 2: Tutorial support sessions, materials, exams and seminars in this language
  • Level 3: Tutorial support sessions, materials, exams, seminars and regular lectures in this language
DEGREE: Máster Interuniversitario en Química aplicada
FACULTY: Centre for Postgraduate Studies of the University of Jaen

ACADEMIC YEAR: 2019-20
SYLLABUS
1. COURSE BASIC INFORMATION
NAME: Espectroscopía y modelización molecular. Aplicación al diseño racional de polímeros
CODE: 78713004 ACADEMIC YEAR: 2019-20
LANGUAGE: English LEVEL: 1
ECTS CREDITS: 4.0 YEAR: 1 SEMESTER: SC
 
2. LECTURER BASIC INFORMATION
NAME: GRANADINO ROLDÁN, JOSÉ MANUEL
DEPARTMENT: U127 - QUIMÍCA FÍSICA Y ANALÍTICA
FIELD OF STUDY: 755 - QUÍMICA FÍSICA
OFFICE NO.: B3 - 104 E-MAIL: jmroldan@ujaen.es P: 953213057
WEBSITE: http://www4.ujaen.es/~jmroldan/
LANGUAGE: - LEVEL: 1
 
3. CONTENT DESCRIPTION

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.

4. COURSE DESCRIPTION AND TEACHING METHODOLOGY

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

5. ASSESSMENT METHODOLOGY

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

6. BOOKLIST
MAIN BOOKLIST:
  • Understanding molecular simulation: from algorithms to applications. Edition: 2nd ed.. Author: Frenkel, Daan, 1948-. Publisher: San Diego [etc.] : Academic Press, cop. 2002.  (Library)
  • Molecular modelling for beginners. Edition: -. Author: Hinchliffe, Alan.. Publisher: Chichester (England) : John Wiley & Sons, cop. 2009  (Library)
  • Simulation methods for polymers. Edition: -. Author: -. Publisher: New York [etc.]: Marcel Dekker, cop. 2004  (Library)
  • Vibrational spectroscopy of polymers: principles and practice . Edition: -. Author: -. Publisher: West Susssex : John Wiley & Sons, cop. 2007.  (Library)
  • Spectroscopy of polymers [Recurso electrónico]. Edition: 2nd ed.. Author: Koenig, Jack L.. Publisher: Amsterdam ; New York : Elsevier, 1999.  (Library)
  • Electronic processes in organic semiconductors : an introduction . Edition: -. Author: Köhler, Anna. Publisher: Weinheim : Wiley, 2015  (Library)
  • Introduction to organic electronic and optoelectronic materials and devices . Edition: -. Author: -. Publisher: Boca Raton, FL : Taylor & Francis, 2008.  (Library)
  • Aggregation-induced emission : fundamentals. Edition: -. Author: -. Publisher: Wiley-Blackwell, ; Chichester [etc.] :, 2014  (Library)
ADDITIONAL BOOKLIST:
  • Conjugated Polymers: Theory, synthesis, properties and characterization. Edition: 3. Author: Terje A. Skotheim (Editor), John Reynolds (Editor) . Publisher: CRC Press
  • Molecular simulation methods for predicting polymer properties. Edition: -. Author: -. Publisher: Hoboken: Wiley-Interscience, cop. 2005  (Library)
  • The vibrational spectroscopy of polymers. Edition: -. Author: Bower, D. I.. Publisher: Cambridge: Cambridge University Press, 1992  (Library)