84639 - IT Skills for Chemistry

Learning outcomes

At the end of the course, the student has the basic knowledge of the structure and functioning of a computer. You know the fundamentals of the fortran programming language and have the skills to program in other widely used programming languages. He knows the Unix / Linux environment and can write simple scripts. He also knows how to use the most common software used in chemistry for molecular investigation, data analysis and molecular visualization.

Course contents

Introduction to the course and role of computer science in scientific and industrial research.

Hardware: computer architecture; description of the main components of a computer and their functions: CPU, central memory, bus, clock and microprocessors.

Information coding: representation of the information and introduction to the concept of code; binary number system; introduction to basic data types and floating point representation.

Operating systems: outline of Windows and LINUX operating systems structures; Linux command line interface

Algorithms: representation and structure of the main algorithms for numerical computation and scientific applications

Programming languages: coding of algorithms and basic elements of programming: declaration of variables, flow control constructs (if-then-else), "do" loops, fundamental data structures (one and two-dimensional arrays, vectors and matrices), functions; compilers, libraries, scripting

Fortran95: elements of the Fortran95 language; structure of a Fortran95 code; types of variables and arrays; declaration and assignment of variables and arrays; arithmetic operations; flow control of execution (if-then / elseif-then / else); do cycles; do while loops; subprograms (functions and subroutines) intrinsic functions; formatted input and output; writing, compiling and executing programs.

Design and writing in Fortan95 simple programs oriented to scientific computing.

Readings/Bibliography

Slides presented during lessons will be sufficient to prepare the final exam. To deepen some topics of the course, additional documentation will be indicated at the end of each lesson.

With regard to programming in Fortran95, we recommend the following text (optional):

FORTRAN FOR SCIENTISTS & ENGINEERS, 4th Edition, By Stephen Chapman

Teaching methods

• Lessons with multimedia support. The slides projected in class, which contain all the material required for the final exam, will be available for download.

• The course includes, in addition to lectures, practical exercises to be carried out partly in the classroom, and partly in the computer lab, by means of Linux operating system.

• Due to the activities planned in computer laboratory, students are required to attend Module 1 and 2 related to Safety information at working places in e-learning mode.

Assessment methods

Assessment of learning takes place through:

i) the evaluation of the laboratory activity (corresponding to 1 CFU). In order to evaluate it, teacher ask each student sharing work folders produced during the laboratory days. 

ii) the evaluation of a 2 hours written test, consisting of questions and / or exercises that cover all the topics addressed during lessons and practical exercises. During the test the use of books, notes or other electronic media is not allowed. Only the use of the calculator is allowed.

The final mark is expressed out of thirty

Teaching tools

PC, video projector. The slides projected in class and the laboratory teaching material will be available for download in the institutional repository of the University of Bologna. Laboratory exercises.

Office hours

See the website of Angela Acocella

See the website of Francesca Lugli