Oct 15, 2019   2:09 p.m. Terézia
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Course syllabus 428P0_4D - Computer molecule modelling (FCFT - 2019/2020 - post-graduate studies)


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University: Slovak University of Technology in Bratislava
Faculty: Faculty of Chemical and Food Technology
Course unit code: 428P0_4D
Course unit title: Computer molecule modelling
Mode of delivery, planned learning activities and teaching methods:
lecture2 hours weekly (on-site method)

 
Credits allocated: 3
 
Recommended semester/trimester: Organic Technology and Technology of Fuels - doctoral (optional), 1. year
Physical Chemistry - doctoral (optional), 1. year
Theoretical and Computational Chemistry - doctoral (optional), 1. year
Level of study: 3.
Prerequisites for registration: none
 
Assesment methods:
The student must pass a examination. The notation is defined by the currently valid study regulations at the Slovak University of Technology in Bratislava.
 
Learning outcomes of the course unit:
The student will become familiar with the basic principles of quantum mechanics of atoms and molecules. She/he is able to perform the quantum chemical of optimal geometry, energy and basic microscopic properties of simple inorganic and organic molecules at the Hartree-Fock level and density functional theory. The student is able to apply computational methods to solve selected chemical problems.
 
Course contents:
Molecular geometry. Quantum chemical ab initio and DFT approaches. Correlation energy. Molecular orbitals. Calculation of the molecular energy, partial charges, dipole moment, ionisation potential and electron affinity. Thermodynamic properties. Optical tranistion calculations.
 
Recommended or required reading:
Basic:
LUKEŠ, V. -- ILČIN, M. -- LAURINC, V. -- KLEIN, E. Počítačové modelovanie molekúl – Metódy počítačovej chémie. Bratislava: Nakladateľstvo STU , 2011. 291 p. ISBN 978-80-227-3456-1.
PIELA, L. Ideas of Quantum Chemistry. Amsterdam: Elsevier, 2007. 1090 p. ISBN 978-04-445-2227-6.
RAPTA, P. -- LUKEŠ, V. Organické materiály pre elektroniku, optoelektroniku a senzoriku: Aplikácia moderných spektroelektrochemických techník a metód počítačovej chémie. Bratislava: Nakladateľstvo STU, 2011. 200 p. ISBN 978-80-227-3617-6.
REMKO, M. Molekulové modelovanie: Princípy a aplikácie. Bratislava : SAP-Slovak Academic Press, 2000. 239 p. ISBN 80-88908-62-0.
LÖWDIN, P. Advances in Quantum Chemistry.Volume 18-1986. Orlando : Academic Press, 1986. 350 p.
LEVI, A. Applied Quantum Mechanics. Cambridge : Cambridge University Press, 2006. 558 p. ISBN 0-521-86096-2.
LAWLEY, K. Ab Initio Methods in Quantum Chemistry. Part I. Chichester : John Wiley & Sons, 1987. 556 p.

 
Language of instruction: slovak or english
 
Notes:
 
Courses evaluation:
Assessed students in total: 3

PN
100,0 %0 %
Name of lecturer(s): prof. Ing. Vladimír Lukeš, DrSc. (person responsible for course) - slovak, english
 
Last modification: 20. 5. 2019
Supervisor: prof. Ing. Vladimír Lukeš, DrSc. and programme supervisor


Last modification made by Ing. Tomáš Molnár on 05/20/2019.

Type of output: