Sep 23, 2019   8:58 a.m. Zdenka
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Course syllabus 428P0_4B - Computational Chemistry (FCFT - WS 2019/2020)


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University: Slovak University of Technology in Bratislava
Faculty: Faculty of Chemical and Food Technology
Course unit code: 428P0_4B
Course unit title: Computational Chemistry
Mode of delivery, planned learning activities and teaching methods:
lecture1 hour weekly (on-site method)
laboratory/construction practice1 hour weekly (on-site method)

 
Credits allocated: 2
 
Recommended semester/trimester: Chemistry, Medical Chemistry and Chemical Materials - bachelor (semi-compulsory), 5. semester
Level of study: 1.
Prerequisites for registration: none
 
Assesment methods:
The student must pass a written 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 acquire knowledge of the basic principles of quantum mechanics. She/he is able to perform the calculations of optimal geometry, energy and basic microscopic properties of simple inorganic and organic molecules using molecular mechanics and semi-empirical quantum mechanical methods. The student is able to apply computational methods to solve simple chemical problems.
 
Course contents:
Molecular mechnics. Definition of molecular geometries. Quantum chemical approaches. Molecular orbitals. Calculation of the molecular energy, partial charges, dipole moment, ionisation potential and electron affinity. Optical tranistion calculations.
 
Recommended or required reading:
Basic:
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.
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.

 
Language of instruction: slovak or english
 
Notes:
 
Courses evaluation:
Assessed students in total: 49

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Name of lecturer(s): doc. Ing. Lukáš Bučinský, PhD. (examiner, instructor, lecturer) - slovak, english
Mgr. Jaroslav Granatier, PhD. (examiner, instructor, lecturer)
prof. Ing. Vladimír Lukeš, DrSc. (person responsible for course) - slovak, english
Mgr. Ján Matúška, PhD. (examiner, instructor, lecturer)
 
Last modification: 29. 1. 2019
Supervisor: prof. Ing. Vladimír Lukeš, DrSc. and programme supervisor


Last modification made by Ing. Tomáš Molnár on 01/29/2019.

Type of output: