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Computational Chemistry

Code: 152812
ECTS: 5.0
Lecturers in charge: prof. dr. sc. Zlatko Mihalić - Lectures
prof. dr. sc. Tomica Hrenar - Lectures
Take exam: Studomat
Load:

1. komponenta

Lecture typeTotal
Lectures 15
* Load is given in academic hour (1 academic hour = 45 minutes)
Description:
Theoretical and practical introduction to modern computational chemistry, including applicability to real-world problems. Survey and comparison of molecular mechanical and quantum mechanical methods. Optimization techniques for detailed exploration of potential energy surfaces. Wavefunction analysis methods, stereoelectronic properties, intermolecular interactions, reactivity prediction. Excited states modeling. Solvent effects by continuum, discrete and combined approaches.
Literature:
  1. OBVEZNA LITERATURA:
    A. R. Leach: Molecular Modelling, Principles and Aplications, 2 edition Pearson, 2001.
    F. Jensen: Introduction to Computational Chemistry, 3 editionWiley, New York 2017.
    W. J. Hehre: Practical Strategies for Electronic Structure Calculations, Wavefunction, Inc., New York 2000.
    P. W. Atkins, R. S. Friedman: Molecular Quantum Mechanics, 5rd Ed., Oxford University Press., Oxford 2010.
    W.J. Hehre, L. D. Burke, A. J. Shusterman, W. W. Huang: A Laboratory Book of Computational Organic Chemistry, Wavefunction, Inc., New York 1998.
  2. DOPUNSKA LITERATURA:
    revijalni članci i znanstvene monografije
1. semester
Izborni kolegiji za smjer analitička kemija - Mandatory smjer - Analytical chemistry
Izborni kolegiji za smjer biokemija - Mandatory smjer - Biochemistry
Izborni kolegiji za smjer anorganska i strukturna kemija - Mandatory smjer - Inorganic and structural chemistry
Izborni kolegiji za smjer organska kemija - Mandatory smjer - Organic chemistry
Izborni kolegiji za smjer fizikalna kemija - Mandatory smjer - Physical chemistry

3. semester
Izborni predmeti doktorski studij kemije - Mandatory smjer - Analytical chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Biochemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Inorganic and structural chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Organic chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Physical chemistry
Consultations schedule: