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Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (24.10.2018)
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Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (06.09.2019)
1. Frank Jensen: Introduction to Computational Chemistry. Wiley, 3rd edition, 2017. 2. Christopher J. Cramer: Essentials of computational chemistry. Wiley, 2006. 3. Jeremy Harvey: Computational Chemistry. Oxford Chemistry Primer, Oxford, 2018. |
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Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (24.10.2018)
1. Basics of applied quantum chemistry: methods and basis sets 2. Geometry optimization: algorithms and applications 3. Optimization of large molecules: semiemprical methods, molecular mechanics and force fields 4. Transition states and reaction paths 5. Thermodynamics of chemical reactions in the gas phase: foundations of statistical thermodynamics and applications in the context of quantum chemistry 6. Electrical properties of molecules: approaches and applications 7. Analysis of wave function: population analysis, NBO 8. Modeling of vibrational spectra 9. Modeling electronic spectra 1: UV spectra 10. Modeling of electronic spectra 2: X-ray spectra 11. Theoretical foundations of photochemistry, fluorescence spectroscopy 12. Modeling of condensed phase reactions: implicit models, computational electrochemistry 13. Molecular Simulations 1: Monte Carlo Methods 14. Molecular simulations 2: molecular dynamics, ab initio MD |
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Last update: Slavíček Petr prof. RNDr. Bc. Ph.D. (24.10.2018)
Basic knowledge of quantum mechanics, quantum chemistry and physical chemistry. |