SS2021, Molecular Modelling module
Type: Lecture, part of Master’s program in Chemistry / Physical Chemistry / Special lectures
Lecturer: Dr. Ganna (Anya) Gryn’ova
When: weekly on Tuesdays at 11:00-13:00
Where: due to COVID-19 measures until further notice the lectures are delivered online via heiConf.
Consultation: weekly on Fridays at 11:00-12:00 by appointment
Applied Computational Chemistry special lecture course covers a broad range of modern computational techniques applied to solve diverse chemical problems, from catalyst design to nanoelectronics simulations.
13.04 | Introduction: What is and why study ACC
20.04 | Computational methods I – an overview: MM, MD, QC
27.04 | Computational methods II – wavefunction-based methods
04.05 | Computational methods III – density functional theory
11.05 | Modelling environmental effects: from 0K gas phase to real life; Quiz 1
18.05 | Chemical stability and reactivity; Aromaticity
25.05 | Effects in chemistry: qualitative view, energy decomposition analyses
01.06 | Open-shell systems: radicals, diradicals, ion radicals, carbenes
08.06 | Reaction mechanisms and reagent design
15.06 | Computational kinetics and catalysis
22.06 | Simulating extended and periodic systems; Quiz 2
29.06 | Computational materials science – surfaces, polymers, crystals
06.07 | Machine learning and high-throughput computations
13.07 | Paper presentations I
20.07 | Paper presentations II
Late submissions will be penalised at a rate of 10% off the grade per each week of delay after the deadline.