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Code 10243
Year 1
Semester S2
ECTS Credits 6
Workload TP(60H)
Scientific area Química Medicinal
Mode of delivery Face-to-face
Work placements N/A
Learning outcomes The aim of the course is to provide students with a general overview of the basic themes and issues in:
1. How to organize files and chemical data in a computer
2. Research in Chemistry databases
3. Computer modeling for chemical structures
4. Computer simulation
5. Automatic data acquisition. At the end of the course the student should be able to:
1. Build algorithms of laboratory simple procedures
2. Design a spreadsheet to perform chemical calculations
3. Research physico-chemical data online in Chemistry databases
4. Use computer assisted design programs to build 2D and 3D molecules
5. Simulate titration curves and speciation curves
6. Perform curve fitting on experimental data
7. Analyze automatic data acquisition software
Syllabus 1 Computer Science in Chemistry
1.1 Computer architecture and algorithms
1.2 Organizing chemical data in a computer
1.4 Graphical methods for data analysis
2 Research Databases in Chemistry
2.1 Chemical terminology
2.2 Search for physico-chemical data on specific compounds by name, formula and CAS number
3 Graphic Molecular modeling
3.1 Art and science in molecular graphics
3.2 Convert a chemical structure from 2D to 3D
3.3 Physical models and computer models
3.4 Jmol and Rasmol viewers in Java
4 Computer simulation
4.1 Statistical methods
4.2 Expression of uncertainty in a measurement
4.3 Regression analysis
4.4 Adjustment of theoretical models to experimental data and residual’s distribution
4.5 Computer simulation applied to chemical calculations
5 Automatic data acquisition
5.1 Software in laboratory equipment
5.2 Equipment manuals
Main Bibliography Recommended literature
1. Physical Chemistry, P. W. Atkins, 2ª ed, Oxford, England, (1991)
2. J. A. M. Simões, e outros, “Guia do laboratório de Química e Bioquímica”, Lidel, 2ª Edição, (2008)
3. T. W. Graham Solomons, “Química Orgânica”, Vol. 1 e 2, 6ª ed., LTC Livros Técnicos e Científicos Editora S. A.: Rio de Janeiro, (1996)

Other literature
4. G. H. Grant, W. G. Richards "Computational Chemistry" Oxford (1995)
5. A. R. Leach "Molecular Modeling Principles and Applications" Addison Wesley Longman (1996)
6. F. Jensen "Introduction to Computational Chemistry" John Wiley & Sons (1999)
7. N. H. Morgon, “Computação em Química Teórica: Informações Técnicas”, Química Nova (2001)
Language Portuguese. Tutorial support is available in English.
Last updated on: 2012-05-25

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