Applied Computational Chemistry
General information
SS2023, Molecular Modelling module
Type: Lecture, part of Master’s program in Chemistry / Physical Chemistry / Special lectures
Lecturer: Dr. Ganna (Anya) Gryn’ova
Language: English
SWS: 2
When: weekly on Tuesdays at 11:00-13:00
Where: kHS INF252
Consultation: weekly on Fridays at 11:00-12:00 by appointment
Links: LSF, Moodle (including lecture slides and quiz answers)
Description
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.
Lecture schedule
18.04 | Introduction: What is and why study ACC
25.04 | Computational methods I – an overview: MM, MD, QC
02.05 | Computational methods II – wavefunction-based methods
09.05 | Computational methods III – density functional theory
16.05 | Modelling environmental effects: from 0K gas phase to real life
23.05 | Machine learning and high-throughput computations
30.05 | Chemical stability and reactivity; Aromaticity
06.06 | Simulating extended and periodic systems; Quiz 1
13.06 | Effects in chemistry: qualitative view, energy decomposition analyses
20.06 | Computational materials science – surfaces, polymers, crystals
27.06 | Open-shell systems: radicals, diradicals, ion radicals, carbenes
04.07 | Reaction mechanisms and reagent design
11.07
18.07 | Computational kinetics and catalysis; Quiz 2
25.07 | Paper presentations
Practicum schedule
17.05 | Practicum 1: Molecular modelling
21.06 | Practicum 2: Materials modelling
19.07 | Practicum 3: Machine learning
Grade composition
- Quiz 1 – 40%
- Quiz 2 – 40%
- Paper presentation – 20%
Late submissions will be penalised at a rate of 10% off the grade per each week of delay after the deadline.
Recommended literature
- „Essentials of Computational Chemistry: Theories and Models” by Christopher Cramer.
- „Computational Organic Chemistry” by Steven Bachrach.