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.
- 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.
- DOPUNSKA LITERATURA:
revijalni članci i znanstvene monografije