Sep 17, 2019   2:14 a.m. Olympia
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Course syllabus N428P0_4I - Computational Simulation in Chemistry (FCFT - SS 2018/2019)


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University: Slovak University of Technology in Bratislava
Faculty: Faculty of Chemical and Food Technology
Course unit code: N428P0_4I
Course unit title: Computational Simulation in Chemistry
Mode of delivery, planned learning activities and teaching methods:
lecture2 hours weekly (on-site method)
seminar1 hour weekly (on-site method)

 
Credits allocated: 4
 
Recommended semester/trimester: Technical Chemistry - master (optional), 2. semester
Level of study: 2.
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 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 simple 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. Calculation of pKa values. Optical tranistion calculations. Calculations of IR/Raman spectra. The simuilation of NMR and ESR spectra.
 
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.
REMKO, M. Molekulové modelovanie: Princípy a aplikácie. Bratislava : SAP-Slovak Academic Press, 2000. 239 p. ISBN 80-88908-62-0.
YAMAGUCHI, Y. A New Dimension to Quantum Chemistry: Analytic Derivate Methods in Ab Initio Molecular Electronic Structure Theory. New York : Oxford University Press, 1994. 471 p. ISBN 0-19-507028-3.
LAWLEY, K. Ab Initio Methods in Quantum Chemistry. Part I. Chichester : John Wiley & Sons, 1987. 556 p.
PILAR, F L. Elementary Quantum Chemistry. New York : McGraw-Hill, 1990. 599 p. ISBN 0-07-050093-2.

 
Language of instruction: -- item not defined --
 
Notes:
 
Courses evaluation:
Assessed students in total: 2

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Name of lecturer(s): prof. Ing. Vladimír Lukeš, DrSc. (person responsible for course) - slovak
 
Last modification: 11. 6. 2018
Supervisor: prof. Ing. Vladimír Lukeš, DrSc. and programme supervisor


Last modification made by Ing. Tomáš Molnár on 06/11/2018.

Type of output: