Univerzita Mateja Bela v Banskej Bystrici

Molecular Modelling

This course outlines various molecular-level computational models used to study plethora of chemical properties. First, one introduces students to models based on classical physics: molecular mechanics and dynamics. Next, the focus will be on models in which the electron represents the smallest part, which are based upon quantum mechanics. Students will briefly introduce molecular orbital-based methods (Hartree-Fock and DFT), and use these methods to describe and discuss chemical bonding, structure, and reactivity. Students will use existing open software to calculate molecular properties by themselves.


Course title: Molecular Modelling

Number of credits: 4

Course duration: 5. 2. 2022 – 6. 5. 2022 (Thursdays, weekly)

Maximum capacity: 25 students

Language: English

Lecturer: doc. RNDr. Miroslav Iliaš, PhD.

Learning hours: 36 learning hours (1 lecture + 2 seminars per week)

Methodology: e-learning course (MS Teams and Moodle)


Anita Dienešová, anita.dienesova@umb.sk 
Petra Žaludová, petra.zaludova@umb.sk 

Matej Bel University in Banská Bystrica