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Students will obtain basic knowledge of quantum-chemical principles, molecular dynamics, and computationas in chemistry, Spectroscopic methods and properties are emphasized, such as NMR and vibrational spectroscopy. The lecture is completed by exercises with computers. Last update: Bouř Petr (11.12.2012)
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Students will see how a molecular program and quantum chemical program works, will be able to perform basis molecular dynamics and quantum mechanics computations, and will obtain basic knowledge about the Linux operation system. Last update: Bouř Petr (11.12.2012)
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Z: P. Bouř, Základy kvantových výpočtů molekul http://hanicka.uochb.cas.cz/~bour/prednaska/skripta.pdf Z: manual www.gaussian.com D: A. Szabo, N. S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory D: P. W. Atkins, R. S. Friedman, Molecular Quantum Mechanics Last update: Bouř Petr (26.06.2013)
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Overview of ab initio methods useful for computation of molecular properties will be given, with practical examples on computers. The topics include: 1. Classical and quantum concepts of molecular modelling 2. Ab initio methods and the Schrödinger equation 3. Basic axioms of quantum mechanics 4. Prediction of molecule properties from wavefunction 5. Approximate computational approaches in quantum mechanics 6. Density functional methods 7. Electromagnetic molecular properties 8. Energy minimalization, conformer averaging 9. Conformation analysis 10. Simulation of vibrational, optical, and NMR spectral properties 11. Prediction of protein structure, sequence analysis and protein structure 12. Solvent models for quantum computations 13. Applications of molecular modelling to new structural design Last update: Bouř Petr (10.12.2012)
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manual www.gaussian.com Last update: VED402 (14.08.2013)
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Basic mathematical and physical knowledge Last update: VED402 (14.08.2013)
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Basic mathematical and physical knowledge Last update: Bouř Petr (26.06.2013)
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| Teaching methods | ||||
| Activity | Credits | Hours | ||
| Účast na přednáškách | 0.5 | 14 | ||
| Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi | 1.5 | 42 | ||
| Příprava na zkoušku a její absolvování | 1 | 28 | ||
| Účast na seminářích | 1 | 28 | ||
| 4 / 4 | 112 / 112 | |||
| Coursework assessment | |
| Form | Significance |
| Examination test | 100 |