First cycle
degree courses
Second cycle
degree courses
Single cycle
degree courses
School of Science
CHEMISTRY
Course unit
COMPUTATIONAL CHEMISTRY
SC02120583, 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
CHEMISTRY
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 CHEMISTRY
Department of reference Department of Chemical Sciences
Mandatory attendance No
Language of instruction Italian
Branch PADOVA
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

Lecturers
Teacher in charge LAURA ORIAN CHIM/02
Other lecturers DANIEL FORRER 000000000000
ANTONINO POLIMENO CHIM/02

ECTS: details
Type Scientific-Disciplinary Sector Credits allocated
Core courses CHIM/02 Physical Chemistry 2.0
Core courses CHIM/03 General and Inorganic Chemistry 2.0
Core courses CHIM/06 Organic Chemistry 2.0

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

Type of hours Credits Teaching
hours
Hours of
Individual study
Shifts
Lecture 6.0 48 102.0 No turn

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

Examination board
Board From To Members of the board
5 2019/20 28/04/2015 30/11/2020 ORIAN LAURA (Presidente)
FORRER DANIEL (Membro Effettivo)
POLIMENO ANTONINO (Membro Effettivo)

Syllabus
Prerequisites: Basic knowledge of mathematics, physics and chemistry (as provided by previous courses)
Target skills and knowledge: The main goal of the course is to illustrate the fundamentals and applications of computational chemistry to predict and interpret structural and dynamic properties of molecules.
Examination methods: Oral exam; the student will also have the opportunity of preparing and presenting a specific topic of interest.
Assessment criteria: The evaluation is based on the level of comprehension of the computational methodologies and of their application to current physico-chemical problems.
Course unit contents: The course offers an overview of the computational tools available to the modern chemist. Minimal theoretical aspects will be presented,
but the student will learn how different methodologies are suitable to solve different problems, such as:

- electronic structure calculations
- molecular geometry optimization
- computation of thermochemical, spectroscopic, structural and dynamic properties
- description of the properties of materials through integrated techniques.

Fundamentals of quantum chemistry will be revisited, although this will be limited to the comprehension of the main aspects of the different methods. During the course, application of computational chemistry in physical, organic and inorganic chemistry problems will be discussed. To this purpose, some practical examples will be presented to the students in the computing room of the Department of Chemical Sciences. In addition, seminars upon invitation of Italian and foreing Professors, working in the field of computational chemistry, might be included.
Planned learning activities and teaching methods: Lectures and short practical sessions.
Additional notes about suggested reading: Lecture notes and slides.
Textbooks (and optional supplementary readings)
  • C. J. Cramer, Essentials of Computational Chemistry. UK: John Wiley & Sons, 2004. Cerca nel catalogo
  • F. Jensen, Introduction to Computational Chemistry. UK: John Wiley & Sons, 1999. Cerca nel catalogo