Oct 23, 2019   12:40 p.m. Alojza
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Course syllabus N428P0_4D - Advanced Computer 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 title: Advanced Computer Modelling
Course unit code: N428P0_4D
Mode of completion and Number of ECTS credits: Exam-PhD (6 credits)
 
Name of lecturer: prof. Ing. Vladimír Lukeš, DrSc. (person responsible for course) - slovak, english
 
Learning outcomes of the course unit:
Student attending the course will learn how to choose and how to use appropriate computer
programs to study reaction mechanisms, catalysis, transport phenomena, organic and bioorganic
binding and molecular conformations.
 
Prerequisites and co-requisites: none
 
Course contents:
Molecular mechanics, molecular dynamics. 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:
LEVI, A. Applied Quantum Mechanics. Cambridge : Cambridge University Press, 2006. 558 p. ISBN 0-521-86096-2.
PILAR, F L. Elementary quantum chemistry. New York : McGraw-Hill, 1990. 599 p. ISBN 0-07-050093-2.
BLANK, J. -- EXNER, P. -- HAVLÍČEK, M. Hilbert Space Operators in Quantum Physics. Berlin : Springer Verlag, 2008. 664 p. ISBN 978-1-4020-8869-8.
BUDKE, O. Kvantová a štatistická fyzika: Časť 2. Štatistická fyzika. Bratislava : STU v Bratislave, 1985. 194 p.
FLURRY, R. Kvantovaja chimija = Quantum Chemistry. Moskva : Mir, 1985. 472 p.
LUKEŠ, V. -- LAURINC, V. -- ILČIN, M. -- KLEIN, E. Počítačové modelovanie molekúl: Metódy počítačovej chémie. Bratislava : Nakladateľstvo STU, 2011. 291 p. ISBN 978-80-227-3456-1.
LIDL, R. -- NIEDERREITER, H. Finite fields: Encyclopedia of mathematics and its applications. Cambridge : Cambridge University Press, 1997. 755 p. ISBN 978-0-521-06567-2.
REMKO, M. Molekulové modelovanie: Princípy a aplikácie. Bratislava : SAP-Slovak Academic Press, 2000. 239 p. ISBN 80-88908-62-0.
LAWLEY, K. Ab Initio Methods in Quantum Chemistry. Part I. Chichester : John Wiley & Sons, 1987. 556 p.

 
Planned learning activities and teaching methods: The subject consists of lectures.
 
Assesment methods and criteria: The examination consists of more complex theoretical questions and solving of problems.
 
Language of instruction: Slovak, English
 
Work placement(s): There is no compulsory work placement in the course unit.


Last modification made by Ing. Tomáš Molnár on 04/26/2019.

Type of output: