Sep 20, 2019   6:02 p.m. Ľuboslav, Ľuboslava
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Course syllabus N428P0_4D - Advanced Computer Modelling (FCFT - 2018/2019 - post-graduate studies)


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University: Slovak University of Technology in Bratislava
Faculty: Faculty of Chemical and Food Technology
Course unit code: N428P0_4D
Course unit title: Advanced Computer Modelling
Mode of delivery, planned learning activities and teaching methods:
lecture5 hours weekly (on-site method)

 
Credits allocated: 6
 
Recommended semester/trimester: Chemical Physics - doctoral (semi-compulsory), 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:
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.
 
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.

 
Language of instruction: slovak or english
 
Notes:
 
Courses evaluation:
Assessed students in total: 7

PN
100,0 %0 %
Name of lecturer(s): prof. Ing. Vladimír Lukeš, DrSc. (person responsible for course) - slovak, english
 
Last modification: 27. 8. 2018
Supervisor: prof. Ing. Vladimír Lukeš, DrSc. and programme supervisor


Last modification made by Ing. Tomáš Molnár on 08/27/2018.

Type of output: