First cycle
degree courses
Second cycle
degree courses
Single cycle
degree courses
School of Science
Course unit
SCP5071359, A.A. 2019/20

Information concerning the students who enrolled in A.Y. 2019/20

Information on the course unit
Degree course First cycle degree in
SC1156, Degree course structure A.Y. 2014/15, A.Y. 2019/20
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Number of ECTS credits allocated 6.0
Type of assessment Mark
Course unit English denomination COMPUTATIONAL METHODS FOR CHEMISTRY
Department of reference Department of Chemical Sciences
Mandatory attendance No
Language of instruction Italian
Single Course unit The Course unit can be attended under the option Single Course unit attendance
Optional Course unit The Course unit can be chosen as Optional Course unit

Teacher in charge ANTONINO POLIMENO CHIM/02

ECTS: details
Type Scientific-Disciplinary Sector Credits allocated
Core courses CHIM/02 Physical Chemistry 6.0

Course unit organization
Period Second semester
Year 1st Year
Teaching method frontal

Type of hours Credits Teaching
Hours of
Individual study
Practice 3.0 30 45.0 No turn
Lecture 3.0 24 51.0 No turn

Start of activities 02/03/2020
End of activities 12/06/2020
Show course schedule 2019/20 Reg.2014 course timetable

Examination board
Examination board not defined

Prerequisites: Basic notions of mathematics (differential calculus), inorganic, organic and physical chemistry
Target skills and knowledge: Understanding the practical applications of numerical methods to chemistry
Examination methods: Oral questions (4-5 open questions based on the main subjects touched during the course) and (optionally) written paper on a chosen subject
Assessment criteria: Evaluation will be based on the level of understanding of basic formal methods shown by the student, and on the capability of applying said methods to actual physico-chemical problems
Course unit contents: The course deals with basic applications of standard mathematical tools to practical chemical problems:

1. linear algebra
1.1. Evaluation of electronic levels of an aromatic
1.2. vibrational frequencies in polyatomic molecules
2. Optimization
2.1. Evaluation of the minimum energy of a molecular system
3. Integration
3.1. Evaluation of entrophy
4. Non-linear equations
4.1. Chemical equilibria
4.2. evaluation of nodal point of atomic orbitals
5. Complex variables
5.1. Fourier and Fourier-Laplace transforms
6. Differential equations
6.1. Chemical kinetics
6.2. Schrodinger equations in 1D and 2D
Planned learning activities and teaching methods: Frontal lectures and hands-on activities
Additional notes about suggested reading: Lecture notes and handouts
Textbooks (and optional supplementary readings)