Course desription:

Application of advanced computations in chemistry

Textbook:

1. Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, by David Young, Wiley-Interscience; 2001.

More reading:

1. An Introduction to Computational Chemistry, by Frank Jensen, John Wiley & Son Ltd; 2^nd ed, 2007.
2. Essentials of Computational Chemistry, Christopher Cramer, John Wiley & Son Ltd; 2^nd ed, 2004.
3. Exploring Chemistry with Electronic Structure Methods, 2nd Ed.,      by J.B. Foresman, AEleen Frisch, 2000, Gaussian, Inc., ISBN:  0-9636769-4-6
4. Chemical Applications of Molecular Modeling, by Jonathan M. Goodman,  Springer-Verlag Publishers, 1998, ISBN 0854045791
5. Molecular Modelling: Principles and Applications, by Andrew R. Leach , 2001, Prentice Hall; ISBN: 0582382106
6. Molecular Modeling:  Basic Principles and Applications, 2nd Edition, by H.-D. Höltje, W. Sippl, D. Rognan, G. Folkers, 2003, Wiley-VCH; ISBN:  3527305890

Topics:

1. Introduction to computational chemistry
2. How is calculations related to real problems?
3. Working with softwares
4. Fundamentals of computational methods
5. Basis sets and other basic methodologies
6. Calculation of various properties (thermochemistry, spectroscopy, …)
7. Other types and points of calculations

Evaluation:

1. Review on computational softwares (2 points); with 5 min presentation
2. Review on computational journals (1 points)
3. Review on groups and societies (1 points): ; with 5 min presentation
4. Review on papers of an especial journal (2 points)
5. Review on special topic (2 points); with 15 min presentation
6. Practical project (2 points)
7. Final exam (10 points)