|
Lecturer(s)
|
-
Futera Zdeněk, doc. RNDr. Ph.D.
|
|
Course content
|
1. Quantum mechanics, statistical mechanics, linear response theory 2. Electron transfer in solution, Marcus theory 3. Charge transfer on electrochemical interfaces 4. Electron tunnelling, transmission function, STM and AFM techniques 5. Charge transfer via molecular bridges, bio-nano-electronics 6. Charge transfer processes in macromolecules, proteins and DNA 7. Modelling of current curves, coherent vs. incoherent models 8. Classical molecular dynamics (MD), four-point scheme 9. Non-linear effects, computational methods of free-energy surfaces 10. Electronic coupling and how to calculate it 11. Quantum calculations of transmission function, tight binding and DFT 12. Dynamic description of charge transfer, non-adiabatic MD approaches 13. Multiscale computational approaches, combination of classical and quantum techniques Tutorials supplementing the theoretical lectures are designed for demonstration of specific computational techniques and their real applications. Within the tutorials important works on given topic published in scientific journals are analysed.
|
|
Learning activities and teaching methods
|
Monologic (reading, lecture, briefing)
- Class attendance
- 39 hours per semester
- Preparation for exam
- 16 hours per semester
|
|
Learning outcomes
|
Charge transfer is one of the fundamental processes which are ubiquitous in electronics, chemistry or in biology. Depending on given environment the charge transfer processes can proceed by significantly different mechanisms. This course is focused on electron transfer, its theoretical description and calculation, from experimental current-curve modelling to atomistic computer simulations.
Physical-chemical descriptions of electron-transfer (ET) processes in various materials are introduced to students who should distinguish different mechanisms of such events. Absolvents will be able to model specific current curves characteristic for particular ET mechanisms.
|
|
Prerequisites
|
Knowledge of physics within the frame of introductory bachelor courses is expected.
|
|
Assessment methods and criteria
|
Oral examination
Active participation of the tutorials, regular attendance of the tutorials (max. 2 absences), correct answers to at least 70% of questions at the exam.
|
|
Recommended literature
|
-
Cramer CR. Essentials of Computational Chemistry, Theories and Models.. John Wiley and Sons Ltd., England, 2004. ISBN 0470091827.
-
Frenkel, Daan; Smit, Berend. Understanding molecular simulation : from algorithms to applications. 2nd ed. Londýn ; San Diego : Academic Press, 2002. ISBN 0-12-267351-4.
-
Jensen, F. Introduction to Computational Chemistry, Wiley, 2017. 2017.
-
Nitzan, A. Chemical Dynamics in Condensed Phases: Relaxation, Transfer, and Reactions in Condensed Molecular System, Oxford Uni. Press, 2014. 2014.
|