1. Intermolecular Interactions
Coulombic interactions, polarisation effects and charge transfer
van der Waals interactions
π − π interactions and π − π stacking
Hydrogen bonding
Halogen bonds
Hydrophobic effects
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The Theory of Intermolecular Forces, Anthony J. Stone, Clarendon Press,
Oxford, 1996.
Supramolecular Chemistry Jonathan W. Steed, Jerry L. Atwood John- Wiley&Sons, 2000.
2. An Introduction to Density Functional Theory (DFT)
The expectation value of the energy is a functional of the wave- function
The Hartree-Fock approximation
The density matrix and the electronic density
Expectation values and density matrix
Hartree-Fock and density matrix
DFT: basic principles
The Hohenberg-Kohn theorems
The Kohn-Sham method
The Kohn-Sham equations
The local density (LDA)
The generalized gradient approximation (GGA)
Recent developments of DFT and van der Waals interactions The Jacob Ladder
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Density-Functional Theory of Atoms and Molecules. Robert G. Parr and Weitao Yang Oxford University Press, 1989
The ABC of DFT. Kieron Burke and friends Department of Chemistry, University of California, Irvine, CA 92697, 2007
http://chem.ps.uci.edu/?kieron/dft/book/
3. Applications of Density Functional Theory (DFT)
π-stacking of benzene monomers
Hydrogen-bonding interactions in complexes of benzene with polar species
van der Waals interactions and formation of free base phthalo- cyanine dimers
Complexation of calix[4]arenes with charged species
Endo- vs. exo-complexation in calix[4]arene-Ar2 complexes
The structure of chlorophyll-c2 in liquid methanol
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A Chemist’s Guide to Density Functional Theory. Wolfram Koch, Max C. Holtausen Wiley-VCH, 2001
4. Fundamentals of Supramolecular Chemistry
Host-guest chemistry
Nature of Supramolecular Interactions
Porphyrins and tetrapyrrole macrocycles
Supramolecular features of Plant Photosynthesis
Crown ethers
Spherands
Cryptands
Calixarenes
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Supramolecular Chemistry. Jonathan W. Steed, Jerry L. Atwood. John-
Wiley&Sons, 2000.
Supramolecular Chemistry: Concepts and Perspectives. Jean-Marie Lehn.
VCH, 1995.