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.